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

C30H34N6O4 — CID 139448026

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

N-[5-(1-acetylpiperidin-4-yl)-1-(2-hydroxy-2-methylpropyl)benzimidazol-2-yl]-2-(4-methoxy-3-pyridinyl)pyridine-4-carboxamide (PubChem CID 139448026) has the molecular formula C30H34N6O4 and a molecular weight of 542.64 g/mol. Its IUPAC name is N-[5-(1-acetylpiperidin-4-yl)-1-(2-hydroxy-2-methylpropyl)benzimidazol-2-yl]-2-(4-methoxy-3-pyridinyl)pyridine-4-carboxamide.

Molecular Properties

• Compound Name: N-[5-(1-acetylpiperidin-4-yl)-1-(2-hydroxy-2-methylpropyl)benzimidazol-2-yl]-2-(4-methoxy-3-pyridinyl)pyridine-4-carboxamide
• PubChem CID: 139448026
• Molecular Formula: C30H34N6O4
• Molecular Weight: 542.64 g/mol
• Exact Mass: 542.26
• IUPAC Name: N-[5-(1-acetylpiperidin-4-yl)-1-(2-hydroxy-2-methylpropyl)benzimidazol-2-yl]-2-(4-methoxy-3-pyridinyl)pyridine-4-carboxamide
• SMILES: COc1ccncc1-c1cc(C(=O)Nc2nc3cc(C4CCN(C(C)=O)CC4)ccc3n2CC(C)(C)O)ccn1
• InChI: InChI=1S/C30H34N6O4/c1-19(37)35-13-9-20(10-14-35)21-5-6-26-25(15-21)33-29(36(26)18-30(2,3)39)34-28(38)22-7-12-32-24(16-22)23-17-31-11-8-27(23)40-4/h5-8,11-12,15-17,20,39H,9-10,13-14,18H2,1-4H3,(H,33,34,38)
• InChIKey: HXIBTMBLEACAOZ-UHFFFAOYSA-N
• XLogP: 4.25
• TPSA: 122.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.64
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[5-(1-acetylpiperidin-4-yl)-1-(2-hydroxy-2-methylpropyl)benzimidazol-2-yl]-2-(4-methoxy-3-pyridinyl)pyridine-4-carboxamide (CID 139448026) is N-[5-(1-acetylpiperidin-4-yl)-1-(2-hydroxy-2-methylpropyl)benzimidazol-2-yl]-2-(4-methoxy-3-pyridinyl)pyridine-4-carboxamide.

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

The canonical SMILES for N-[5-(1-acetylpiperidin-4-yl)-1-(2-hydroxy-2-methylpropyl)benzimidazol-2-yl]-2-(4-methoxy-3-pyridinyl)pyridine-4-carboxamide is COc1ccncc1-c1cc(C(=O)Nc2nc3cc(C4CCN(C(C)=O)CC4)ccc3n2CC(C)(C)O)ccn1.

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

The InChIKey is HXIBTMBLEACAOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N6O4/c1-19(37)35-13-9-20(10-14-35)21-5-6-26-25(15-21)33-29(36(26)18-30(2,3)39)34-28(38)22-7-12-32-24(16-22)23-17-31-11-8-27(23)40-4/h5-8,11-12,15-17,20,39H,9-10,13-14,18H2,1-4H3,(H,33,34,38).

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

N-[5-(1-acetylpiperidin-4-yl)-1-(2-hydroxy-2-methylpropyl)benzimidazol-2-yl]-2-(4-methoxy-3-pyridinyl)pyridine-4-carboxamide has a molecular weight of 542.64 g/mol, XLogP of 4.25, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-(1-acetylpiperidin-4-yl)-1-(2-hydroxy-2-methylpropyl)benzimidazol-2-yl]-2-(4-methoxy-3-pyridinyl)pyridine-4-carboxamide is sourced from PubChem (CID 139448026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).