2-[[4-[6-[(5-cyano-2-pyridinyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid

C30H30N6O4 — CID 175262628

About 2-[[4-[6-[(5-cyano-2-pyridinyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid

2-[[4-[6-[(5-cyano-2-pyridinyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid (PubChem CID 175262628) has the molecular formula C30H30N6O4 and a molecular weight of 538.61 g/mol. Its IUPAC name is 2-[[4-[6-[(5-cyano-2-pyridinyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[4-[6-[(5-cyano-2-pyridinyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
• PubChem CID: 175262628
• Molecular Formula: C30H30N6O4
• Molecular Weight: 538.61 g/mol
• Exact Mass: 538.23
• IUPAC Name: 2-[[4-[6-[(5-cyano-2-pyridinyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
• SMILES: N#Cc1ccc(COc2cccc(C3CCN(Cc4nc5ccc(C(=O)O)cc5n4CC4CCO4)CC3)n2)nc1
• InChI: InChI=1S/C30H30N6O4/c31-15-20-4-6-23(32-16-20)19-40-29-3-1-2-25(34-29)21-8-11-35(12-9-21)18-28-33-26-7-5-22(30(37)38)14-27(26)36(28)17-24-10-13-39-24/h1-7,14,16,21,24H,8-13,17-19H2,(H,37,38)
• InChIKey: JVWLJGQTKKUQNE-UHFFFAOYSA-N
• XLogP: 4.14
• TPSA: 126.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.61
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[6-[(5-cyano-2-pyridinyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid?

The IUPAC name of 2-[[4-[6-[(5-cyano-2-pyridinyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid (CID 175262628) is 2-[[4-[6-[(5-cyano-2-pyridinyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid.

What is the SMILES notation for 2-[[4-[6-[(5-cyano-2-pyridinyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid?

The canonical SMILES for 2-[[4-[6-[(5-cyano-2-pyridinyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid is N#Cc1ccc(COc2cccc(C3CCN(Cc4nc5ccc(C(=O)O)cc5n4CC4CCO4)CC3)n2)nc1.

What is the InChIKey of 2-[[4-[6-[(5-cyano-2-pyridinyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid?

The InChIKey is JVWLJGQTKKUQNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N6O4/c31-15-20-4-6-23(32-16-20)19-40-29-3-1-2-25(34-29)21-8-11-35(12-9-21)18-28-33-26-7-5-22(30(37)38)14-27(26)36(28)17-24-10-13-39-24/h1-7,14,16,21,24H,8-13,17-19H2,(H,37,38).

What are the key properties of 2-[[4-[6-[(5-cyano-2-pyridinyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid?

2-[[4-[6-[(5-cyano-2-pyridinyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid has a molecular weight of 538.61 g/mol, XLogP of 4.14, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[6-[(5-cyano-2-pyridinyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid is sourced from PubChem (CID 175262628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).