N-[5-(1-acetylpiperidin-3-yl)-1-(2-hydroxy-2-methylpropyl)benzimidazol-2-yl]-2-(2-methoxyphenyl)pyridine-4-carboxamide

C31H35N5O4 — CID 139447643

About N-[5-(1-acetylpiperidin-3-yl)-1-(2-hydroxy-2-methylpropyl)benzimidazol-2-yl]-2-(2-methoxyphenyl)pyridine-4-carboxamide

N-[5-(1-acetylpiperidin-3-yl)-1-(2-hydroxy-2-methylpropyl)benzimidazol-2-yl]-2-(2-methoxyphenyl)pyridine-4-carboxamide (PubChem CID 139447643) has the molecular formula C31H35N5O4 and a molecular weight of 541.65 g/mol. Its IUPAC name is N-[5-(1-acetylpiperidin-3-yl)-1-(2-hydroxy-2-methylpropyl)benzimidazol-2-yl]-2-(2-methoxyphenyl)pyridine-4-carboxamide.

Molecular Properties

• Compound Name: N-[5-(1-acetylpiperidin-3-yl)-1-(2-hydroxy-2-methylpropyl)benzimidazol-2-yl]-2-(2-methoxyphenyl)pyridine-4-carboxamide
• PubChem CID: 139447643
• Molecular Formula: C31H35N5O4
• Molecular Weight: 541.65 g/mol
• Exact Mass: 541.27
• IUPAC Name: N-[5-(1-acetylpiperidin-3-yl)-1-(2-hydroxy-2-methylpropyl)benzimidazol-2-yl]-2-(2-methoxyphenyl)pyridine-4-carboxamide
• SMILES: COc1ccccc1-c1cc(C(=O)Nc2nc3cc(C4CCCN(C(C)=O)C4)ccc3n2CC(C)(C)O)ccn1
• InChI: InChI=1S/C31H35N5O4/c1-20(37)35-15-7-8-23(18-35)21-11-12-27-26(16-21)33-30(36(27)19-31(2,3)39)34-29(38)22-13-14-32-25(17-22)24-9-5-6-10-28(24)40-4/h5-6,9-14,16-17,23,39H,7-8,15,18-19H2,1-4H3,(H,33,34,38)
• InChIKey: AZORWFVYYSMUNT-UHFFFAOYSA-N
• XLogP: 4.86
• TPSA: 109.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.65
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[5-(1-acetylpiperidin-3-yl)-1-(2-hydroxy-2-methylpropyl)benzimidazol-2-yl]-2-(2-methoxyphenyl)pyridine-4-carboxamide?

The IUPAC name of N-[5-(1-acetylpiperidin-3-yl)-1-(2-hydroxy-2-methylpropyl)benzimidazol-2-yl]-2-(2-methoxyphenyl)pyridine-4-carboxamide (CID 139447643) is N-[5-(1-acetylpiperidin-3-yl)-1-(2-hydroxy-2-methylpropyl)benzimidazol-2-yl]-2-(2-methoxyphenyl)pyridine-4-carboxamide.

What is the SMILES notation for N-[5-(1-acetylpiperidin-3-yl)-1-(2-hydroxy-2-methylpropyl)benzimidazol-2-yl]-2-(2-methoxyphenyl)pyridine-4-carboxamide?

The canonical SMILES for N-[5-(1-acetylpiperidin-3-yl)-1-(2-hydroxy-2-methylpropyl)benzimidazol-2-yl]-2-(2-methoxyphenyl)pyridine-4-carboxamide is COc1ccccc1-c1cc(C(=O)Nc2nc3cc(C4CCCN(C(C)=O)C4)ccc3n2CC(C)(C)O)ccn1.

What is the InChIKey of N-[5-(1-acetylpiperidin-3-yl)-1-(2-hydroxy-2-methylpropyl)benzimidazol-2-yl]-2-(2-methoxyphenyl)pyridine-4-carboxamide?

The InChIKey is AZORWFVYYSMUNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N5O4/c1-20(37)35-15-7-8-23(18-35)21-11-12-27-26(16-21)33-30(36(27)19-31(2,3)39)34-29(38)22-13-14-32-25(17-22)24-9-5-6-10-28(24)40-4/h5-6,9-14,16-17,23,39H,7-8,15,18-19H2,1-4H3,(H,33,34,38).

What are the key properties of N-[5-(1-acetylpiperidin-3-yl)-1-(2-hydroxy-2-methylpropyl)benzimidazol-2-yl]-2-(2-methoxyphenyl)pyridine-4-carboxamide?

N-[5-(1-acetylpiperidin-3-yl)-1-(2-hydroxy-2-methylpropyl)benzimidazol-2-yl]-2-(2-methoxyphenyl)pyridine-4-carboxamide has a molecular weight of 541.65 g/mol, XLogP of 4.86, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-(1-acetylpiperidin-3-yl)-1-(2-hydroxy-2-methylpropyl)benzimidazol-2-yl]-2-(2-methoxyphenyl)pyridine-4-carboxamide is sourced from PubChem (CID 139447643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).