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

C29H31ClN4O3 — CID 25268099

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

N-[(2-chlorophenyl)methyl]-6-[3-[(3-methoxy-2-methylbenzoyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxamide (PubChem CID 25268099) has the molecular formula C29H31ClN4O3 and a molecular weight of 519.05 g/mol. Its IUPAC name is N-[(2-chlorophenyl)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-chlorophenyl)methyl]-6-[3-[(3-methoxy-2-methylbenzoyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxamide
• PubChem CID: 25268099
• Molecular Formula: C29H31ClN4O3
• Molecular Weight: 519.05 g/mol
• Exact Mass: 518.21
• IUPAC Name: N-[(2-chlorophenyl)methyl]-6-[3-[(3-methoxy-2-methylbenzoyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxamide
• SMILES: COc1cccc(C(=O)NC2CC3CCC(C2)N3c2ccc(C(=O)NCc3ccccc3Cl)cn2)c1C
• InChI: InChI=1S/C29H31ClN4O3/c1-18-24(7-5-9-26(18)37-2)29(36)33-21-14-22-11-12-23(15-21)34(22)27-13-10-20(17-31-27)28(35)32-16-19-6-3-4-8-25(19)30/h3-10,13,17,21-23H,11-12,14-16H2,1-2H3,(H,32,35)(H,33,36)
• InChIKey: JVZOQDYMXKHJQT-UHFFFAOYSA-N
• XLogP: 4.91
• TPSA: 83.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.05
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)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-chlorophenyl)methyl]-6-[3-[(3-methoxy-2-methylbenzoyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxamide (CID 25268099) is N-[(2-chlorophenyl)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-chlorophenyl)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-chlorophenyl)methyl]-6-[3-[(3-methoxy-2-methylbenzoyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxamide is COc1cccc(C(=O)NC2CC3CCC(C2)N3c2ccc(C(=O)NCc3ccccc3Cl)cn2)c1C.

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

The InChIKey is JVZOQDYMXKHJQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClN4O3/c1-18-24(7-5-9-26(18)37-2)29(36)33-21-14-22-11-12-23(15-21)34(22)27-13-10-20(17-31-27)28(35)32-16-19-6-3-4-8-25(19)30/h3-10,13,17,21-23H,11-12,14-16H2,1-2H3,(H,32,35)(H,33,36).

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

N-[(2-chlorophenyl)methyl]-6-[3-[(3-methoxy-2-methylbenzoyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxamide has a molecular weight of 519.05 g/mol, XLogP of 4.91, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2-chlorophenyl)methyl]-6-[3-[(3-methoxy-2-methylbenzoyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxamide is sourced from PubChem (CID 25268099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).