N-benzyl-6-[6-[(7-methyl-1-benzofuran-6-carbonyl)amino]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl]pyridine-3-carboxamide

C31H32N4O3 — CID 70906215

About N-benzyl-6-[6-[(7-methyl-1-benzofuran-6-carbonyl)amino]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl]pyridine-3-carboxamide

N-benzyl-6-[6-[(7-methyl-1-benzofuran-6-carbonyl)amino]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl]pyridine-3-carboxamide (PubChem CID 70906215) has the molecular formula C31H32N4O3 and a molecular weight of 508.62 g/mol. Its IUPAC name is N-benzyl-6-[6-[(7-methyl-1-benzofuran-6-carbonyl)amino]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-benzyl-6-[6-[(7-methyl-1-benzofuran-6-carbonyl)amino]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl]pyridine-3-carboxamide
• PubChem CID: 70906215
• Molecular Formula: C31H32N4O3
• Molecular Weight: 508.62 g/mol
• Exact Mass: 508.25
• IUPAC Name: N-benzyl-6-[6-[(7-methyl-1-benzofuran-6-carbonyl)amino]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl]pyridine-3-carboxamide
• SMILES: Cc1c(C(=O)NC2CC3CCCN(c4ccc(C(=O)NCc5ccccc5)cn4)C3C2)ccc2ccoc12
• InChI: InChI=1S/C31H32N4O3/c1-20-26(11-9-22-13-15-38-29(20)22)31(37)34-25-16-23-8-5-14-35(27(23)17-25)28-12-10-24(19-32-28)30(36)33-18-21-6-3-2-4-7-21/h2-4,6-7,9-13,15,19,23,25,27H,5,8,14,16-18H2,1H3,(H,33,36)(H,34,37)
• InChIKey: KPVAJYCUKHJZBT-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 87.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.62
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-benzyl-6-[6-[(7-methyl-1-benzofuran-6-carbonyl)amino]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl]pyridine-3-carboxamide?

The IUPAC name of N-benzyl-6-[6-[(7-methyl-1-benzofuran-6-carbonyl)amino]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl]pyridine-3-carboxamide (CID 70906215) is N-benzyl-6-[6-[(7-methyl-1-benzofuran-6-carbonyl)amino]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl]pyridine-3-carboxamide.

What is the SMILES notation for N-benzyl-6-[6-[(7-methyl-1-benzofuran-6-carbonyl)amino]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl]pyridine-3-carboxamide?

The canonical SMILES for N-benzyl-6-[6-[(7-methyl-1-benzofuran-6-carbonyl)amino]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl]pyridine-3-carboxamide is Cc1c(C(=O)NC2CC3CCCN(c4ccc(C(=O)NCc5ccccc5)cn4)C3C2)ccc2ccoc12.

What is the InChIKey of N-benzyl-6-[6-[(7-methyl-1-benzofuran-6-carbonyl)amino]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl]pyridine-3-carboxamide?

The InChIKey is KPVAJYCUKHJZBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N4O3/c1-20-26(11-9-22-13-15-38-29(20)22)31(37)34-25-16-23-8-5-14-35(27(23)17-25)28-12-10-24(19-32-28)30(36)33-18-21-6-3-2-4-7-21/h2-4,6-7,9-13,15,19,23,25,27H,5,8,14,16-18H2,1H3,(H,33,36)(H,34,37).

What are the key properties of N-benzyl-6-[6-[(7-methyl-1-benzofuran-6-carbonyl)amino]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl]pyridine-3-carboxamide?

N-benzyl-6-[6-[(7-methyl-1-benzofuran-6-carbonyl)amino]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl]pyridine-3-carboxamide has a molecular weight of 508.62 g/mol, XLogP of 5.24, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-6-[6-[(7-methyl-1-benzofuran-6-carbonyl)amino]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 70906215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).