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

C31H36N4O4 — CID 67403403

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

6-[(1R,5S)-3-[(3-methoxy-2-methylbenzoyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]-N-[(1S)-1-(4-methoxyphenyl)ethyl]pyridine-3-carboxamide (PubChem CID 67403403) has the molecular formula C31H36N4O4 and a molecular weight of 528.65 g/mol. Its IUPAC name is 6-[(1R,5S)-3-[(3-methoxy-2-methylbenzoyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]-N-[(1S)-1-(4-methoxyphenyl)ethyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 6-[(1R,5S)-3-[(3-methoxy-2-methylbenzoyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]-N-[(1S)-1-(4-methoxyphenyl)ethyl]pyridine-3-carboxamide
• PubChem CID: 67403403
• Molecular Formula: C31H36N4O4
• Molecular Weight: 528.65 g/mol
• Exact Mass: 528.27
• IUPAC Name: 6-[(1R,5S)-3-[(3-methoxy-2-methylbenzoyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]-N-[(1S)-1-(4-methoxyphenyl)ethyl]pyridine-3-carboxamide
• SMILES: COc1ccc([C@H](C)NC(=O)c2ccc(N3[C@@H]4CC[C@H]3CC(NC(=O)c3cccc(OC)c3C)C4)nc2)cc1
• InChI: InChI=1S/C31H36N4O4/c1-19-27(6-5-7-28(19)39-4)31(37)34-23-16-24-11-12-25(17-23)35(24)29-15-10-22(18-32-29)30(36)33-20(2)21-8-13-26(38-3)14-9-21/h5-10,13-15,18,20,23-25H,11-12,16-17H2,1-4H3,(H,33,36)(H,34,37)/t20-,23?,24-,25+/m0/s1
• InChIKey: HOEGLNWZRNFIQQ-HTIDIIIKSA-N
• XLogP: 4.83
• TPSA: 92.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.65
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 6-[(1R,5S)-3-[(3-methoxy-2-methylbenzoyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]-N-[(1S)-1-(4-methoxyphenyl)ethyl]pyridine-3-carboxamide (CID 67403403) is 6-[(1R,5S)-3-[(3-methoxy-2-methylbenzoyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]-N-[(1S)-1-(4-methoxyphenyl)ethyl]pyridine-3-carboxamide.

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

The canonical SMILES for 6-[(1R,5S)-3-[(3-methoxy-2-methylbenzoyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]-N-[(1S)-1-(4-methoxyphenyl)ethyl]pyridine-3-carboxamide is COc1ccc([C@H](C)NC(=O)c2ccc(N3[C@@H]4CC[C@H]3CC(NC(=O)c3cccc(OC)c3C)C4)nc2)cc1.

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

The InChIKey is HOEGLNWZRNFIQQ-HTIDIIIKSA-N. The full InChI is InChI=1S/C31H36N4O4/c1-19-27(6-5-7-28(19)39-4)31(37)34-23-16-24-11-12-25(17-23)35(24)29-15-10-22(18-32-29)30(36)33-20(2)21-8-13-26(38-3)14-9-21/h5-10,13-15,18,20,23-25H,11-12,16-17H2,1-4H3,(H,33,36)(H,34,37)/t20-,23?,24-,25+/m0/s1.

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

6-[(1R,5S)-3-[(3-methoxy-2-methylbenzoyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]-N-[(1S)-1-(4-methoxyphenyl)ethyl]pyridine-3-carboxamide has a molecular weight of 528.65 g/mol, XLogP of 4.83, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(1R,5S)-3-[(3-methoxy-2-methylbenzoyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]-N-[(1S)-1-(4-methoxyphenyl)ethyl]pyridine-3-carboxamide is sourced from PubChem (CID 67403403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).