N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-5-[2-oxo-2-(1-pyridin-2-ylpiperidin-4-yl)ethyl]-1-benzofuran-2-carboxamide

C34H35N5O3 — CID 158908102

About N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-5-[2-oxo-2-(1-pyridin-2-ylpiperidin-4-yl)ethyl]-1-benzofuran-2-carboxamide

N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-5-[2-oxo-2-(1-pyridin-2-ylpiperidin-4-yl)ethyl]-1-benzofuran-2-carboxamide (PubChem CID 158908102) has the molecular formula C34H35N5O3 and a molecular weight of 561.69 g/mol. Its IUPAC name is N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-5-[2-oxo-2-(1-pyridin-2-ylpiperidin-4-yl)ethyl]-1-benzofuran-2-carboxamide.

Molecular Properties

• Compound Name: N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-5-[2-oxo-2-(1-pyridin-2-ylpiperidin-4-yl)ethyl]-1-benzofuran-2-carboxamide
• PubChem CID: 158908102
• Molecular Formula: C34H35N5O3
• Molecular Weight: 561.69 g/mol
• Exact Mass: 561.27
• IUPAC Name: N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-5-[2-oxo-2-(1-pyridin-2-ylpiperidin-4-yl)ethyl]-1-benzofuran-2-carboxamide
• SMILES: N#Cc1ccc(CN2CCC(NC(=O)c3cc4cc(CC(=O)C5CCN(c6ccccn6)CC5)ccc4o3)CC2)cc1
• InChI: InChI=1S/C34H35N5O3/c35-22-24-4-6-25(7-5-24)23-38-15-12-29(13-16-38)37-34(41)32-21-28-19-26(8-9-31(28)42-32)20-30(40)27-10-17-39(18-11-27)33-3-1-2-14-36-33/h1-9,14,19,21,27,29H,10-13,15-18,20,23H2,(H,37,41)
• InChIKey: JGHLPLASGRWVJT-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 102.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.69
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-5-[2-oxo-2-(1-pyridin-2-ylpiperidin-4-yl)ethyl]-1-benzofuran-2-carboxamide?

The IUPAC name of N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-5-[2-oxo-2-(1-pyridin-2-ylpiperidin-4-yl)ethyl]-1-benzofuran-2-carboxamide (CID 158908102) is N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-5-[2-oxo-2-(1-pyridin-2-ylpiperidin-4-yl)ethyl]-1-benzofuran-2-carboxamide.

What is the SMILES notation for N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-5-[2-oxo-2-(1-pyridin-2-ylpiperidin-4-yl)ethyl]-1-benzofuran-2-carboxamide?

The canonical SMILES for N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-5-[2-oxo-2-(1-pyridin-2-ylpiperidin-4-yl)ethyl]-1-benzofuran-2-carboxamide is N#Cc1ccc(CN2CCC(NC(=O)c3cc4cc(CC(=O)C5CCN(c6ccccn6)CC5)ccc4o3)CC2)cc1.

What is the InChIKey of N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-5-[2-oxo-2-(1-pyridin-2-ylpiperidin-4-yl)ethyl]-1-benzofuran-2-carboxamide?

The InChIKey is JGHLPLASGRWVJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35N5O3/c35-22-24-4-6-25(7-5-24)23-38-15-12-29(13-16-38)37-34(41)32-21-28-19-26(8-9-31(28)42-32)20-30(40)27-10-17-39(18-11-27)33-3-1-2-14-36-33/h1-9,14,19,21,27,29H,10-13,15-18,20,23H2,(H,37,41).

What are the key properties of N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-5-[2-oxo-2-(1-pyridin-2-ylpiperidin-4-yl)ethyl]-1-benzofuran-2-carboxamide?

N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-5-[2-oxo-2-(1-pyridin-2-ylpiperidin-4-yl)ethyl]-1-benzofuran-2-carboxamide has a molecular weight of 561.69 g/mol, XLogP of 5.12, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-5-[2-oxo-2-(1-pyridin-2-ylpiperidin-4-yl)ethyl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 158908102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).