[(3S,3aS,7aR)-3-(4-methoxyphenyl)-5-[(2-methylphenyl)methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-phenylmethanone

C29H32N2O2 — CID 92562056

IUPAC[(3S,3aS,7aR)-3-(4-methoxyphenyl)-5-[(2-methylphenyl)methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-phenylmethanone
SMILESCOc1ccc([C@H]2CN(C(=O)c3ccccc3)[C@@H]3CCN(Cc4ccccc4C)C[C@H]23)cc1
InChIInChI=1S/C29H32N2O2/c1-21-8-6-7-11-24(21)18-30-17-16-28-27(19-30)26(22-12-14-25(33-2)15-13-22)20-31(28)29(32)23-9-4-3-5-10-23/h3-15,26-28H,16-20H2,1-2H3/t26-,27-,28-/m1/s1
InChIKeyXXCBTOFZDBRSMP-JCYYIGJDSA-N
MW440.59 g/mol
LogP5.13
Rot. Bonds5

About [(3S,3aS,7aR)-3-(4-methoxyphenyl)-5-[(2-methylphenyl)methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-phenylmethanone

[(3S,3aS,7aR)-3-(4-methoxyphenyl)-5-[(2-methylphenyl)methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-phenylmethanone (PubChem CID 92562056) has the molecular formula C29H32N2O2 and a molecular weight of 440.59 g/mol. Its IUPAC name is [(3S,3aS,7aR)-3-(4-methoxyphenyl)-5-[(2-methylphenyl)methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[(3S,3aS,7aR)-3-(4-methoxyphenyl)-5-[(2-methylphenyl)methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-phenylmethanone
PubChem CID92562056
Molecular FormulaC29H32N2O2
Molecular Weight440.59 g/mol
Exact Mass440.25
IUPAC Name[(3S,3aS,7aR)-3-(4-methoxyphenyl)-5-[(2-methylphenyl)methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-phenylmethanone
SMILESCOc1ccc([C@H]2CN(C(=O)c3ccccc3)[C@@H]3CCN(Cc4ccccc4C)C[C@H]23)cc1
InChIInChI=1S/C29H32N2O2/c1-21-8-6-7-11-24(21)18-30-17-16-28-27(19-30)26(22-12-14-25(33-2)15-13-22)20-31(28)29(32)23-9-4-3-5-10-23/h3-15,26-28H,16-20H2,1-2H3/t26-,27-,28-/m1/s1
InChIKeyXXCBTOFZDBRSMP-JCYYIGJDSA-N
XLogP5.13
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.59
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(3S,3aS,7aR)-3-(4-methoxyphenyl)-5-[(2-methylphenyl)methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-phenylmethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S,3aS,7aR)-3-(4-methoxyphenyl)-5-[(2-methylphenyl)methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-phenylmethanone?
The IUPAC name of [(3S,3aS,7aR)-3-(4-methoxyphenyl)-5-[(2-methylphenyl)methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-phenylmethanone (CID 92562056) is [(3S,3aS,7aR)-3-(4-methoxyphenyl)-5-[(2-methylphenyl)methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-phenylmethanone.
What is the SMILES notation for [(3S,3aS,7aR)-3-(4-methoxyphenyl)-5-[(2-methylphenyl)methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-phenylmethanone?
The canonical SMILES for [(3S,3aS,7aR)-3-(4-methoxyphenyl)-5-[(2-methylphenyl)methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-phenylmethanone is COc1ccc([C@H]2CN(C(=O)c3ccccc3)[C@@H]3CCN(Cc4ccccc4C)C[C@H]23)cc1.
What is the InChIKey of [(3S,3aS,7aR)-3-(4-methoxyphenyl)-5-[(2-methylphenyl)methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-phenylmethanone?
The InChIKey is XXCBTOFZDBRSMP-JCYYIGJDSA-N. The full InChI is InChI=1S/C29H32N2O2/c1-21-8-6-7-11-24(21)18-30-17-16-28-27(19-30)26(22-12-14-25(33-2)15-13-22)20-31(28)29(32)23-9-4-3-5-10-23/h3-15,26-28H,16-20H2,1-2H3/t26-,27-,28-/m1/s1.
What are the key properties of [(3S,3aS,7aR)-3-(4-methoxyphenyl)-5-[(2-methylphenyl)methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-phenylmethanone?
[(3S,3aS,7aR)-3-(4-methoxyphenyl)-5-[(2-methylphenyl)methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-phenylmethanone has a molecular weight of 440.59 g/mol, XLogP of 5.13, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,3aS,7aR)-3-(4-methoxyphenyl)-5-[(2-methylphenyl)methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-phenylmethanone is sourced from PubChem (CID 92562056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).