N-[1-(3-methoxy-2-pyridinyl)piperidin-4-yl]-7-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]-1-benzofuran-2-carboxamide

C31H36N6O3 — CID 59636782

About N-[1-(3-methoxy-2-pyridinyl)piperidin-4-yl]-7-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]-1-benzofuran-2-carboxamide

N-[1-(3-methoxy-2-pyridinyl)piperidin-4-yl]-7-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]-1-benzofuran-2-carboxamide (PubChem CID 59636782) has the molecular formula C31H36N6O3 and a molecular weight of 540.67 g/mol. Its IUPAC name is N-[1-(3-methoxy-2-pyridinyl)piperidin-4-yl]-7-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]-1-benzofuran-2-carboxamide.

Molecular Properties

• Compound Name: N-[1-(3-methoxy-2-pyridinyl)piperidin-4-yl]-7-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]-1-benzofuran-2-carboxamide
• PubChem CID: 59636782
• Molecular Formula: C31H36N6O3
• Molecular Weight: 540.67 g/mol
• Exact Mass: 540.28
• IUPAC Name: N-[1-(3-methoxy-2-pyridinyl)piperidin-4-yl]-7-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]-1-benzofuran-2-carboxamide
• SMILES: COc1cccnc1N1CCC(NC(=O)c2cc3cccc(N4CCN(CCc5ccccn5)CC4)c3o2)CC1
• InChI: InChI=1S/C31H36N6O3/c1-39-27-9-5-14-33-30(27)37-16-11-25(12-17-37)34-31(38)28-22-23-6-4-8-26(29(23)40-28)36-20-18-35(19-21-36)15-10-24-7-2-3-13-32-24/h2-9,13-14,22,25H,10-12,15-21H2,1H3,(H,34,38)
• InChIKey: NUIGHKXXFRPUQF-UHFFFAOYSA-N
• XLogP: 3.99
• TPSA: 86.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.67
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-methoxy-2-pyridinyl)piperidin-4-yl]-7-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]-1-benzofuran-2-carboxamide?

The IUPAC name of N-[1-(3-methoxy-2-pyridinyl)piperidin-4-yl]-7-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]-1-benzofuran-2-carboxamide (CID 59636782) is N-[1-(3-methoxy-2-pyridinyl)piperidin-4-yl]-7-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]-1-benzofuran-2-carboxamide.

What is the SMILES notation for N-[1-(3-methoxy-2-pyridinyl)piperidin-4-yl]-7-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]-1-benzofuran-2-carboxamide?

The canonical SMILES for N-[1-(3-methoxy-2-pyridinyl)piperidin-4-yl]-7-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]-1-benzofuran-2-carboxamide is COc1cccnc1N1CCC(NC(=O)c2cc3cccc(N4CCN(CCc5ccccn5)CC4)c3o2)CC1.

What is the InChIKey of N-[1-(3-methoxy-2-pyridinyl)piperidin-4-yl]-7-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]-1-benzofuran-2-carboxamide?

The InChIKey is NUIGHKXXFRPUQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N6O3/c1-39-27-9-5-14-33-30(27)37-16-11-25(12-17-37)34-31(38)28-22-23-6-4-8-26(29(23)40-28)36-20-18-35(19-21-36)15-10-24-7-2-3-13-32-24/h2-9,13-14,22,25H,10-12,15-21H2,1H3,(H,34,38).

What are the key properties of N-[1-(3-methoxy-2-pyridinyl)piperidin-4-yl]-7-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]-1-benzofuran-2-carboxamide?

N-[1-(3-methoxy-2-pyridinyl)piperidin-4-yl]-7-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]-1-benzofuran-2-carboxamide has a molecular weight of 540.67 g/mol, XLogP of 3.99, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(3-methoxy-2-pyridinyl)piperidin-4-yl]-7-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 59636782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).