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(iso) -BRD20322

CAT: 0931-T69645L-02Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0931-T69645L-02Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2986118-54-9
Target
CRISPR/Cas9
Related Pathways
DNA Damage/DNA Repair
Purity
0.996
Bioactivity
(iso) -BRD20322 is an isomer of BRD20322, a novel potent inhibitor of spCas9 that disrupts the binding of spCas9 to DNA and reduces non-specific DNA editing events, thereby improving the safety and accuracy of the CRISPR-Cas9 gene editing system.
Smiles
C(=O)(N1[C@]2(C=3C(N(C)[C@@H](CO)[C@]2(CC1)[H])=CC=C(C#CC=4C=CC=NC4)C3)[H])C5CCCCC5
Molecular Formula
C27H31N3O2
Molecular Weight
429.55
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

[(3aS,4R,9bR)-4-(hydroxymethyl)-5-methyl-8-[2-(3-pyridinyl)ethynyl]-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-cyclohexylmethanone

[(3aS,4R,9bR)-4-(hydroxymethyl)-5-methyl-8-[2-(3-pyridinyl)ethynyl]-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-cyclohexylmethanone is a pyrroloquinoline.

CAS Number2986118-54-9
PubChem CID54664883
IUPAC Name[(3aS,4R,9bR)-4-(hydroxymethyl)-5-methyl-8-(2-pyridin-3-ylethynyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-cyclohexylmethanone
Molecular FormulaC27H31N3O2
Molecular Weight429.6
XLogP4
Topological Polar Surface Area56.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count4
Heavy Atom Count32
Formal Charge0
Complexity736
SMILES
CN1[C@H]([C@H]2CCN([C@H]2C3=C1C=CC(=C3)C#CC4=CN=CC=C4)C(=O)C5CCCCC5)CO
InChI
InChI=1S/C27H31N3O2/c1-29-24-12-11-19(9-10-20-6-5-14-28-17-20)16-23(24)26-22(25(29)18-31)13-15-30(26)27(32)21-7-3-2-4-8-21/h5-6,11-12,14,16-17,21-22,25-26,31H,2-4,7-8,13,15,18H2,1H3/t22-,25+,26-/m1/s1
InChIKey
RJPOOYBWNWFNOM-ZSQFBXSQSA-N
Chemical Structure
2D Structure
2D structure of [(3aS,4R,9bR)-4-(hydroxymethyl)-5-methyl-8-[2-(3-pyridinyl)ethynyl]-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-cyclohexylmethanone
CAS: 2986118-54-9
CID: 54664883
Formula: C27H31N3O2
MW: 429.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight429.6
XLogP34
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count4
Exact Mass429.24162724
Monoisotopic Mass429.24162724
Topological Polar Surface Area56.7 Ų
Heavy Atom Count32
Formal Charge0
Complexity736
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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