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 Number	2414154-84-8
PubChem CID	54664882
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 Formula	C27H31N3O2
Molecular Weight	429.6
XLogP	4
Topological Polar Surface Area	56.7
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	4
Heavy Atom Count	32
Formal Charge	0
Complexity	736

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

CAS: 2414154-84-8

CID: 54664882

Formula: C27H31N3O2

MW: 429.6

Interactive 3D Structure

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Computed Properties

Property	Value
Molecular Weight	429.6
XLogP3	4
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	4
Exact Mass	429.24162724
Monoisotopic Mass	429.24162724
Topological Polar Surface Area	56.7 Å²
Heavy Atom Count	32
Formal Charge	0
Complexity	736
Isotope Atom Count	0
Defined Atom Stereocenter Count	3
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Alternative Products

Catalog	Name
GTR19210372-01	BRD20322
GTR19243165-01	(iso) -BRD20322

BRD20322

Chemical Information

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