N-[1-(3,4-dimethoxyphenyl)ethyl]-6-[(1R,5S)-3-[(3-methoxy-2-methylbenzoyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxamide

C32H38N4O5 — CID 67404604

About N-[1-(3,4-dimethoxyphenyl)ethyl]-6-[(1R,5S)-3-[(3-methoxy-2-methylbenzoyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxamide

N-[1-(3,4-dimethoxyphenyl)ethyl]-6-[(1R,5S)-3-[(3-methoxy-2-methylbenzoyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxamide (PubChem CID 67404604) has the molecular formula C32H38N4O5 and a molecular weight of 558.68 g/mol. Its IUPAC name is N-[1-(3,4-dimethoxyphenyl)ethyl]-6-[(1R,5S)-3-[(3-methoxy-2-methylbenzoyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[1-(3,4-dimethoxyphenyl)ethyl]-6-[(1R,5S)-3-[(3-methoxy-2-methylbenzoyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxamide
• PubChem CID: 67404604
• Molecular Formula: C32H38N4O5
• Molecular Weight: 558.68 g/mol
• Exact Mass: 558.28
• IUPAC Name: N-[1-(3,4-dimethoxyphenyl)ethyl]-6-[(1R,5S)-3-[(3-methoxy-2-methylbenzoyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxamide
• SMILES: COc1ccc(C(C)NC(=O)c2ccc(N3[C@@H]4CC[C@H]3CC(NC(=O)c3cccc(OC)c3C)C4)nc2)cc1OC
• InChI: InChI=1S/C32H38N4O5/c1-19-26(7-6-8-27(19)39-3)32(38)35-23-16-24-11-12-25(17-23)36(24)30-14-10-22(18-33-30)31(37)34-20(2)21-9-13-28(40-4)29(15-21)41-5/h6-10,13-15,18,20,23-25H,11-12,16-17H2,1-5H3,(H,34,37)(H,35,38)/t20?,23?,24-,25+
• InChIKey: JVWBMYNHNIVLDR-PNTKIAGGSA-N
• XLogP: 4.84
• TPSA: 102.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.68
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,4-dimethoxyphenyl)ethyl]-6-[(1R,5S)-3-[(3-methoxy-2-methylbenzoyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxamide?

The IUPAC name of N-[1-(3,4-dimethoxyphenyl)ethyl]-6-[(1R,5S)-3-[(3-methoxy-2-methylbenzoyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxamide (CID 67404604) is N-[1-(3,4-dimethoxyphenyl)ethyl]-6-[(1R,5S)-3-[(3-methoxy-2-methylbenzoyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxamide.

What is the SMILES notation for N-[1-(3,4-dimethoxyphenyl)ethyl]-6-[(1R,5S)-3-[(3-methoxy-2-methylbenzoyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxamide?

The canonical SMILES for N-[1-(3,4-dimethoxyphenyl)ethyl]-6-[(1R,5S)-3-[(3-methoxy-2-methylbenzoyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxamide is COc1ccc(C(C)NC(=O)c2ccc(N3[C@@H]4CC[C@H]3CC(NC(=O)c3cccc(OC)c3C)C4)nc2)cc1OC.

What is the InChIKey of N-[1-(3,4-dimethoxyphenyl)ethyl]-6-[(1R,5S)-3-[(3-methoxy-2-methylbenzoyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxamide?

The InChIKey is JVWBMYNHNIVLDR-PNTKIAGGSA-N. The full InChI is InChI=1S/C32H38N4O5/c1-19-26(7-6-8-27(19)39-3)32(38)35-23-16-24-11-12-25(17-23)36(24)30-14-10-22(18-33-30)31(37)34-20(2)21-9-13-28(40-4)29(15-21)41-5/h6-10,13-15,18,20,23-25H,11-12,16-17H2,1-5H3,(H,34,37)(H,35,38)/t20?,23?,24-,25+.

What are the key properties of N-[1-(3,4-dimethoxyphenyl)ethyl]-6-[(1R,5S)-3-[(3-methoxy-2-methylbenzoyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxamide?

N-[1-(3,4-dimethoxyphenyl)ethyl]-6-[(1R,5S)-3-[(3-methoxy-2-methylbenzoyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxamide has a molecular weight of 558.68 g/mol, XLogP of 4.84, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(3,4-dimethoxyphenyl)ethyl]-6-[(1R,5S)-3-[(3-methoxy-2-methylbenzoyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxamide is sourced from PubChem (CID 67404604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).