N-[1-(4-chlorophenyl)ethyl]-6-[6-[(3-methoxy-2-methylbenzoyl)amino]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl]pyridine-3-carboxamide

C31H35ClN4O3 — CID 70906392

About N-[1-(4-chlorophenyl)ethyl]-6-[6-[(3-methoxy-2-methylbenzoyl)amino]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl]pyridine-3-carboxamide

N-[1-(4-chlorophenyl)ethyl]-6-[6-[(3-methoxy-2-methylbenzoyl)amino]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl]pyridine-3-carboxamide (PubChem CID 70906392) has the molecular formula C31H35ClN4O3 and a molecular weight of 547.10 g/mol. Its IUPAC name is N-[1-(4-chlorophenyl)ethyl]-6-[6-[(3-methoxy-2-methylbenzoyl)amino]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[1-(4-chlorophenyl)ethyl]-6-[6-[(3-methoxy-2-methylbenzoyl)amino]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl]pyridine-3-carboxamide
• PubChem CID: 70906392
• Molecular Formula: C31H35ClN4O3
• Molecular Weight: 547.10 g/mol
• Exact Mass: 546.24
• IUPAC Name: N-[1-(4-chlorophenyl)ethyl]-6-[6-[(3-methoxy-2-methylbenzoyl)amino]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl]pyridine-3-carboxamide
• SMILES: COc1cccc(C(=O)NC2CC3CCCN(c4ccc(C(=O)NC(C)c5ccc(Cl)cc5)cn4)C3C2)c1C
• InChI: InChI=1S/C31H35ClN4O3/c1-19-26(7-4-8-28(19)39-3)31(38)35-25-16-22-6-5-15-36(27(22)17-25)29-14-11-23(18-33-29)30(37)34-20(2)21-9-12-24(32)13-10-21/h4,7-14,18,20,22,25,27H,5-6,15-17H2,1-3H3,(H,34,37)(H,35,38)
• InChIKey: PSVALDFKWTUSAW-UHFFFAOYSA-N
• XLogP: 5.72
• TPSA: 83.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.10
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-chlorophenyl)ethyl]-6-[6-[(3-methoxy-2-methylbenzoyl)amino]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl]pyridine-3-carboxamide?

The IUPAC name of N-[1-(4-chlorophenyl)ethyl]-6-[6-[(3-methoxy-2-methylbenzoyl)amino]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl]pyridine-3-carboxamide (CID 70906392) is N-[1-(4-chlorophenyl)ethyl]-6-[6-[(3-methoxy-2-methylbenzoyl)amino]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl]pyridine-3-carboxamide.

What is the SMILES notation for N-[1-(4-chlorophenyl)ethyl]-6-[6-[(3-methoxy-2-methylbenzoyl)amino]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl]pyridine-3-carboxamide?

The canonical SMILES for N-[1-(4-chlorophenyl)ethyl]-6-[6-[(3-methoxy-2-methylbenzoyl)amino]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl]pyridine-3-carboxamide is COc1cccc(C(=O)NC2CC3CCCN(c4ccc(C(=O)NC(C)c5ccc(Cl)cc5)cn4)C3C2)c1C.

What is the InChIKey of N-[1-(4-chlorophenyl)ethyl]-6-[6-[(3-methoxy-2-methylbenzoyl)amino]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl]pyridine-3-carboxamide?

The InChIKey is PSVALDFKWTUSAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35ClN4O3/c1-19-26(7-4-8-28(19)39-3)31(38)35-25-16-22-6-5-15-36(27(22)17-25)29-14-11-23(18-33-29)30(37)34-20(2)21-9-12-24(32)13-10-21/h4,7-14,18,20,22,25,27H,5-6,15-17H2,1-3H3,(H,34,37)(H,35,38).

What are the key properties of N-[1-(4-chlorophenyl)ethyl]-6-[6-[(3-methoxy-2-methylbenzoyl)amino]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl]pyridine-3-carboxamide?

N-[1-(4-chlorophenyl)ethyl]-6-[6-[(3-methoxy-2-methylbenzoyl)amino]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl]pyridine-3-carboxamide has a molecular weight of 547.10 g/mol, XLogP of 5.72, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(4-chlorophenyl)ethyl]-6-[6-[(3-methoxy-2-methylbenzoyl)amino]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 70906392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).