2-[[4-[2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-7-(3-methoxyprop-1-ynyl)-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid

C35H35ClN4O6 — CID 175431442

About 2-[[4-[2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-7-(3-methoxyprop-1-ynyl)-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid

2-[[4-[2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-7-(3-methoxyprop-1-ynyl)-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (PubChem CID 175431442) has the molecular formula C35H35ClN4O6 and a molecular weight of 643.14 g/mol. Its IUPAC name is 2-[[4-[2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-7-(3-methoxyprop-1-ynyl)-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[4-[2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-7-(3-methoxyprop-1-ynyl)-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
• PubChem CID: 175431442
• Molecular Formula: C35H35ClN4O6
• Molecular Weight: 643.14 g/mol
• Exact Mass: 642.22
• IUPAC Name: 2-[[4-[2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-7-(3-methoxyprop-1-ynyl)-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
• SMILES: COCC#Cc1cc(C(=O)O)cc2c1nc(CN1CCC(c3cccc4c3OC(C)(c3ccc(Cl)cn3)O4)CC1)n2C[C@@H]1CCO1
• InChI: InChI=1S/C35H35ClN4O6/c1-35(30-9-8-25(36)19-37-30)45-29-7-3-6-27(33(29)46-35)22-10-13-39(14-11-22)21-31-38-32-23(5-4-15-43-2)17-24(34(41)42)18-28(32)40(31)20-26-12-16-44-26/h3,6-9,17-19,22,26H,10-16,20-21H2,1-2H3,(H,41,42)/t26-,35?/m0/s1
• InChIKey: CLNJDVXNTUVUTE-HJYWNDIWSA-N
• XLogP: 5.59
• TPSA: 108.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.14
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-7-(3-methoxyprop-1-ynyl)-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?

The IUPAC name of 2-[[4-[2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-7-(3-methoxyprop-1-ynyl)-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (CID 175431442) is 2-[[4-[2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-7-(3-methoxyprop-1-ynyl)-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid.

What is the SMILES notation for 2-[[4-[2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-7-(3-methoxyprop-1-ynyl)-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?

The canonical SMILES for 2-[[4-[2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-7-(3-methoxyprop-1-ynyl)-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is COCC#Cc1cc(C(=O)O)cc2c1nc(CN1CCC(c3cccc4c3OC(C)(c3ccc(Cl)cn3)O4)CC1)n2C[C@@H]1CCO1.

What is the InChIKey of 2-[[4-[2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-7-(3-methoxyprop-1-ynyl)-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?

The InChIKey is CLNJDVXNTUVUTE-HJYWNDIWSA-N. The full InChI is InChI=1S/C35H35ClN4O6/c1-35(30-9-8-25(36)19-37-30)45-29-7-3-6-27(33(29)46-35)22-10-13-39(14-11-22)21-31-38-32-23(5-4-15-43-2)17-24(34(41)42)18-28(32)40(31)20-26-12-16-44-26/h3,6-9,17-19,22,26H,10-16,20-21H2,1-2H3,(H,41,42)/t26-,35?/m0/s1.

What are the key properties of 2-[[4-[2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-7-(3-methoxyprop-1-ynyl)-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?

2-[[4-[2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-7-(3-methoxyprop-1-ynyl)-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid has a molecular weight of 643.14 g/mol, XLogP of 5.59, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-7-(3-methoxyprop-1-ynyl)-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 175431442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).