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

C23H27ClN2O2 — CID 92550018

IUPAC1-[(3R,3aR,7aS)-5-[(2-chlorophenyl)methyl]-3-(4-methoxyphenyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone
SMILESCOc1ccc([C@@H]2CN(C(C)=O)[C@H]3CCN(Cc4ccccc4Cl)C[C@@H]23)cc1
InChIInChI=1S/C23H27ClN2O2/c1-16(27)26-15-20(17-7-9-19(28-2)10-8-17)21-14-25(12-11-23(21)26)13-18-5-3-4-6-22(18)24/h3-10,20-21,23H,11-15H2,1-2H3/t20-,21-,23-/m0/s1
InChIKeyMPKDBXRMSPOUMV-FUDKSRODSA-N
MW398.93 g/mol
LogP4.18
Rot. Bonds4

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

1-[(3R,3aR,7aS)-5-[(2-chlorophenyl)methyl]-3-(4-methoxyphenyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone (PubChem CID 92550018) has the molecular formula C23H27ClN2O2 and a molecular weight of 398.93 g/mol. Its IUPAC name is 1-[(3R,3aR,7aS)-5-[(2-chlorophenyl)methyl]-3-(4-methoxyphenyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(3R,3aR,7aS)-5-[(2-chlorophenyl)methyl]-3-(4-methoxyphenyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone
PubChem CID92550018
Molecular FormulaC23H27ClN2O2
Molecular Weight398.93 g/mol
Exact Mass398.18
IUPAC Name1-[(3R,3aR,7aS)-5-[(2-chlorophenyl)methyl]-3-(4-methoxyphenyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone
SMILESCOc1ccc([C@@H]2CN(C(C)=O)[C@H]3CCN(Cc4ccccc4Cl)C[C@@H]23)cc1
InChIInChI=1S/C23H27ClN2O2/c1-16(27)26-15-20(17-7-9-19(28-2)10-8-17)21-14-25(12-11-23(21)26)13-18-5-3-4-6-22(18)24/h3-10,20-21,23H,11-15H2,1-2H3/t20-,21-,23-/m0/s1
InChIKeyMPKDBXRMSPOUMV-FUDKSRODSA-N
XLogP4.18
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.93
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,3aR,7aS)-5-[(2-chlorophenyl)methyl]-3-(4-methoxyphenyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone?
The IUPAC name of 1-[(3R,3aR,7aS)-5-[(2-chlorophenyl)methyl]-3-(4-methoxyphenyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone (CID 92550018) is 1-[(3R,3aR,7aS)-5-[(2-chlorophenyl)methyl]-3-(4-methoxyphenyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone.
What is the SMILES notation for 1-[(3R,3aR,7aS)-5-[(2-chlorophenyl)methyl]-3-(4-methoxyphenyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone?
The canonical SMILES for 1-[(3R,3aR,7aS)-5-[(2-chlorophenyl)methyl]-3-(4-methoxyphenyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone is COc1ccc([C@@H]2CN(C(C)=O)[C@H]3CCN(Cc4ccccc4Cl)C[C@@H]23)cc1.
What is the InChIKey of 1-[(3R,3aR,7aS)-5-[(2-chlorophenyl)methyl]-3-(4-methoxyphenyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone?
The InChIKey is MPKDBXRMSPOUMV-FUDKSRODSA-N. The full InChI is InChI=1S/C23H27ClN2O2/c1-16(27)26-15-20(17-7-9-19(28-2)10-8-17)21-14-25(12-11-23(21)26)13-18-5-3-4-6-22(18)24/h3-10,20-21,23H,11-15H2,1-2H3/t20-,21-,23-/m0/s1.
What are the key properties of 1-[(3R,3aR,7aS)-5-[(2-chlorophenyl)methyl]-3-(4-methoxyphenyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone?
1-[(3R,3aR,7aS)-5-[(2-chlorophenyl)methyl]-3-(4-methoxyphenyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone has a molecular weight of 398.93 g/mol, XLogP of 4.18, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,3aR,7aS)-5-[(2-chlorophenyl)methyl]-3-(4-methoxyphenyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone is sourced from PubChem (CID 92550018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).