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BRD20322

CAT: 0127-BUP20071-05Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP20071-05Size:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2414154-84-8
Synonyms
BRD 20322
Purity
=98%
Smiles
C(C(NC=1C=C(C(C)(C)C)ON1)=O)C2=CC=C(N3C=4C(=CC(=CC4)C5=CC=C(S(C)(=O)=O)C=C5)N=C3)C=C2

Chemical Information

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

[(3aR,4S,9bS)-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 Number2414154-84-8
PubChem CID54664882
IUPAC Name[(3aR,4S,9bS)-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-/m0/s1
InChIKey
RJPOOYBWNWFNOM-DFCKQENNSA-N
Chemical Structure
2D Structure
2D structure of [(3aR,4S,9bS)-4-(hydroxymethyl)-5-methyl-8-[2-(3-pyridinyl)ethynyl]-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-cyclohexylmethanone
CAS: 2414154-84-8
CID: 54664882
Formula: C27H31N3O2
MW: 429.6
Interactive 3D Structure
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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

Alternative Products

CatalogName
GTR19210372-01BRD20322
GTR19243165-01(iso) -BRD20322

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