(3S,4R,4aS,8aR)-3-(1-benzylpyrrolo[2,3-b]pyridin-3-yl)-4-methyl-2-(4-methylphenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline

C31H35N3O2S — CID 42627940

IUPAC(3S,4R,4aS,8aR)-3-(1-benzylpyrrolo[2,3-b]pyridin-3-yl)-4-methyl-2-(4-methylphenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
SMILESCc1ccc(S(=O)(=O)N2C[C@@H]3CCCC[C@@H]3[C@@H](C)[C@H]2c2cn(Cc3ccccc3)c3ncccc23)cc1
InChIInChI=1S/C31H35N3O2S/c1-22-14-16-26(17-15-22)37(35,36)34-20-25-11-6-7-12-27(25)23(2)30(34)29-21-33(19-24-9-4-3-5-10-24)31-28(29)13-8-18-32-31/h3-5,8-10,13-18,21,23,25,27,30H,6-7,11-12,19-20H2,1-2H3/t23-,25+,27-,30+/m1/s1
InChIKeyAAHYFTQZIMLODW-DYSFMPHVSA-N
MW513.71 g/mol
LogP6.58
Rot. Bonds5

About (3S,4R,4aS,8aR)-3-(1-benzylpyrrolo[2,3-b]pyridin-3-yl)-4-methyl-2-(4-methylphenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline

(3S,4R,4aS,8aR)-3-(1-benzylpyrrolo[2,3-b]pyridin-3-yl)-4-methyl-2-(4-methylphenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline (PubChem CID 42627940) has the molecular formula C31H35N3O2S and a molecular weight of 513.71 g/mol. Its IUPAC name is (3S,4R,4aS,8aR)-3-(1-benzylpyrrolo[2,3-b]pyridin-3-yl)-4-methyl-2-(4-methylphenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline.

Molecular Properties

Compound Name(3S,4R,4aS,8aR)-3-(1-benzylpyrrolo[2,3-b]pyridin-3-yl)-4-methyl-2-(4-methylphenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
PubChem CID42627940
Molecular FormulaC31H35N3O2S
Molecular Weight513.71 g/mol
Exact Mass513.24
IUPAC Name(3S,4R,4aS,8aR)-3-(1-benzylpyrrolo[2,3-b]pyridin-3-yl)-4-methyl-2-(4-methylphenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
SMILESCc1ccc(S(=O)(=O)N2C[C@@H]3CCCC[C@@H]3[C@@H](C)[C@H]2c2cn(Cc3ccccc3)c3ncccc23)cc1
InChIInChI=1S/C31H35N3O2S/c1-22-14-16-26(17-15-22)37(35,36)34-20-25-11-6-7-12-27(25)23(2)30(34)29-21-33(19-24-9-4-3-5-10-24)31-28(29)13-8-18-32-31/h3-5,8-10,13-18,21,23,25,27,30H,6-7,11-12,19-20H2,1-2H3/t23-,25+,27-,30+/m1/s1
InChIKeyAAHYFTQZIMLODW-DYSFMPHVSA-N
XLogP6.58
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.71
LogP ≤ 56.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3S,4R,4aS,8aR)-3-(1-benzylpyrrolo[2,3-b]pyridin-3-yl)-4-methyl-2-(4-methylphenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline with MolForge

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Related Compounds

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CID 16749864
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1-(pyridin-4-ylmethyl)pyrrolo[2,3-b]pyridine-3-carbaldehyde
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(3aS,6S,6aR)-4-benzyl-1-(4-methylphenyl)sulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-6-ol
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Frequently Asked Questions

What is the IUPAC name of (3S,4R,4aS,8aR)-3-(1-benzylpyrrolo[2,3-b]pyridin-3-yl)-4-methyl-2-(4-methylphenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline?
The IUPAC name of (3S,4R,4aS,8aR)-3-(1-benzylpyrrolo[2,3-b]pyridin-3-yl)-4-methyl-2-(4-methylphenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline (CID 42627940) is (3S,4R,4aS,8aR)-3-(1-benzylpyrrolo[2,3-b]pyridin-3-yl)-4-methyl-2-(4-methylphenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline.
What is the SMILES notation for (3S,4R,4aS,8aR)-3-(1-benzylpyrrolo[2,3-b]pyridin-3-yl)-4-methyl-2-(4-methylphenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline?
The canonical SMILES for (3S,4R,4aS,8aR)-3-(1-benzylpyrrolo[2,3-b]pyridin-3-yl)-4-methyl-2-(4-methylphenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline is Cc1ccc(S(=O)(=O)N2C[C@@H]3CCCC[C@@H]3[C@@H](C)[C@H]2c2cn(Cc3ccccc3)c3ncccc23)cc1.
What is the InChIKey of (3S,4R,4aS,8aR)-3-(1-benzylpyrrolo[2,3-b]pyridin-3-yl)-4-methyl-2-(4-methylphenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline?
The InChIKey is AAHYFTQZIMLODW-DYSFMPHVSA-N. The full InChI is InChI=1S/C31H35N3O2S/c1-22-14-16-26(17-15-22)37(35,36)34-20-25-11-6-7-12-27(25)23(2)30(34)29-21-33(19-24-9-4-3-5-10-24)31-28(29)13-8-18-32-31/h3-5,8-10,13-18,21,23,25,27,30H,6-7,11-12,19-20H2,1-2H3/t23-,25+,27-,30+/m1/s1.
What are the key properties of (3S,4R,4aS,8aR)-3-(1-benzylpyrrolo[2,3-b]pyridin-3-yl)-4-methyl-2-(4-methylphenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline?
(3S,4R,4aS,8aR)-3-(1-benzylpyrrolo[2,3-b]pyridin-3-yl)-4-methyl-2-(4-methylphenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline has a molecular weight of 513.71 g/mol, XLogP of 6.58, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,4aS,8aR)-3-(1-benzylpyrrolo[2,3-b]pyridin-3-yl)-4-methyl-2-(4-methylphenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline is sourced from PubChem (CID 42627940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).