N-[(2,4-dimethoxyphenyl)methyl]-6-[3-[(3-methoxy-2-methylbenzoyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxamide

C31H36N4O5 — CID 25269881

About N-[(2,4-dimethoxyphenyl)methyl]-6-[3-[(3-methoxy-2-methylbenzoyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxamide

N-[(2,4-dimethoxyphenyl)methyl]-6-[3-[(3-methoxy-2-methylbenzoyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxamide (PubChem CID 25269881) has the molecular formula C31H36N4O5 and a molecular weight of 544.65 g/mol. Its IUPAC name is N-[(2,4-dimethoxyphenyl)methyl]-6-[3-[(3-methoxy-2-methylbenzoyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[(2,4-dimethoxyphenyl)methyl]-6-[3-[(3-methoxy-2-methylbenzoyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxamide
• PubChem CID: 25269881
• Molecular Formula: C31H36N4O5
• Molecular Weight: 544.65 g/mol
• Exact Mass: 544.27
• IUPAC Name: N-[(2,4-dimethoxyphenyl)methyl]-6-[3-[(3-methoxy-2-methylbenzoyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxamide
• SMILES: COc1ccc(CNC(=O)c2ccc(N3C4CCC3CC(NC(=O)c3cccc(OC)c3C)C4)nc2)c(OC)c1
• InChI: InChI=1S/C31H36N4O5/c1-19-26(6-5-7-27(19)39-3)31(37)34-22-14-23-10-11-24(15-22)35(23)29-13-9-21(18-32-29)30(36)33-17-20-8-12-25(38-2)16-28(20)40-4/h5-9,12-13,16,18,22-24H,10-11,14-15,17H2,1-4H3,(H,33,36)(H,34,37)
• InChIKey: UCUARPCHIKLCSU-UHFFFAOYSA-N
• XLogP: 4.28
• TPSA: 102.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.65
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[(2,4-dimethoxyphenyl)methyl]-6-[3-[(3-methoxy-2-methylbenzoyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxamide (CID 25269881) is N-[(2,4-dimethoxyphenyl)methyl]-6-[3-[(3-methoxy-2-methylbenzoyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxamide.

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

The canonical SMILES for N-[(2,4-dimethoxyphenyl)methyl]-6-[3-[(3-methoxy-2-methylbenzoyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxamide is COc1ccc(CNC(=O)c2ccc(N3C4CCC3CC(NC(=O)c3cccc(OC)c3C)C4)nc2)c(OC)c1.

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

The InChIKey is UCUARPCHIKLCSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N4O5/c1-19-26(6-5-7-27(19)39-3)31(37)34-22-14-23-10-11-24(15-22)35(23)29-13-9-21(18-32-29)30(36)33-17-20-8-12-25(38-2)16-28(20)40-4/h5-9,12-13,16,18,22-24H,10-11,14-15,17H2,1-4H3,(H,33,36)(H,34,37).

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

N-[(2,4-dimethoxyphenyl)methyl]-6-[3-[(3-methoxy-2-methylbenzoyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxamide has a molecular weight of 544.65 g/mol, XLogP of 4.28, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2,4-dimethoxyphenyl)methyl]-6-[3-[(3-methoxy-2-methylbenzoyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxamide is sourced from PubChem (CID 25269881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).