2-[6-[6-[(2-chloro-4-methoxyphenyl)methoxy]-2-pyridinyl]-2,6-diazaspiro[3.3]heptan-2-yl]-3-[[1-(cyanomethyl)cyclopropyl]methyl]benzimidazole-5-carboxylic acid

C32H31ClN6O4 — CID 178174255

About 2-[6-[6-[(2-chloro-4-methoxyphenyl)methoxy]-2-pyridinyl]-2,6-diazaspiro[3.3]heptan-2-yl]-3-[[1-(cyanomethyl)cyclopropyl]methyl]benzimidazole-5-carboxylic acid

2-[6-[6-[(2-chloro-4-methoxyphenyl)methoxy]-2-pyridinyl]-2,6-diazaspiro[3.3]heptan-2-yl]-3-[[1-(cyanomethyl)cyclopropyl]methyl]benzimidazole-5-carboxylic acid (PubChem CID 178174255) has the molecular formula C32H31ClN6O4 and a molecular weight of 599.09 g/mol. Its IUPAC name is 2-[6-[6-[(2-chloro-4-methoxyphenyl)methoxy]-2-pyridinyl]-2,6-diazaspiro[3.3]heptan-2-yl]-3-[[1-(cyanomethyl)cyclopropyl]methyl]benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[6-[6-[(2-chloro-4-methoxyphenyl)methoxy]-2-pyridinyl]-2,6-diazaspiro[3.3]heptan-2-yl]-3-[[1-(cyanomethyl)cyclopropyl]methyl]benzimidazole-5-carboxylic acid
• PubChem CID: 178174255
• Molecular Formula: C32H31ClN6O4
• Molecular Weight: 599.09 g/mol
• Exact Mass: 598.21
• IUPAC Name: 2-[6-[6-[(2-chloro-4-methoxyphenyl)methoxy]-2-pyridinyl]-2,6-diazaspiro[3.3]heptan-2-yl]-3-[[1-(cyanomethyl)cyclopropyl]methyl]benzimidazole-5-carboxylic acid
• SMILES: COc1ccc(COc2cccc(N3CC4(C3)CN(c3nc5ccc(C(=O)O)cc5n3CC3(CC#N)CC3)C4)n2)c(Cl)c1
• InChI: InChI=1S/C32H31ClN6O4/c1-42-23-7-5-22(24(33)14-23)15-43-28-4-2-3-27(36-28)37-16-32(17-37)18-38(19-32)30-35-25-8-6-21(29(40)41)13-26(25)39(30)20-31(9-10-31)11-12-34/h2-8,13-14H,9-11,15-20H2,1H3,(H,40,41)
• InChIKey: ZETPRQGVXNLGJS-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 116.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.09
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[6-[6-[(2-chloro-4-methoxyphenyl)methoxy]-2-pyridinyl]-2,6-diazaspiro[3.3]heptan-2-yl]-3-[[1-(cyanomethyl)cyclopropyl]methyl]benzimidazole-5-carboxylic acid?

The IUPAC name of 2-[6-[6-[(2-chloro-4-methoxyphenyl)methoxy]-2-pyridinyl]-2,6-diazaspiro[3.3]heptan-2-yl]-3-[[1-(cyanomethyl)cyclopropyl]methyl]benzimidazole-5-carboxylic acid (CID 178174255) is 2-[6-[6-[(2-chloro-4-methoxyphenyl)methoxy]-2-pyridinyl]-2,6-diazaspiro[3.3]heptan-2-yl]-3-[[1-(cyanomethyl)cyclopropyl]methyl]benzimidazole-5-carboxylic acid.

What is the SMILES notation for 2-[6-[6-[(2-chloro-4-methoxyphenyl)methoxy]-2-pyridinyl]-2,6-diazaspiro[3.3]heptan-2-yl]-3-[[1-(cyanomethyl)cyclopropyl]methyl]benzimidazole-5-carboxylic acid?

The canonical SMILES for 2-[6-[6-[(2-chloro-4-methoxyphenyl)methoxy]-2-pyridinyl]-2,6-diazaspiro[3.3]heptan-2-yl]-3-[[1-(cyanomethyl)cyclopropyl]methyl]benzimidazole-5-carboxylic acid is COc1ccc(COc2cccc(N3CC4(C3)CN(c3nc5ccc(C(=O)O)cc5n3CC3(CC#N)CC3)C4)n2)c(Cl)c1.

What is the InChIKey of 2-[6-[6-[(2-chloro-4-methoxyphenyl)methoxy]-2-pyridinyl]-2,6-diazaspiro[3.3]heptan-2-yl]-3-[[1-(cyanomethyl)cyclopropyl]methyl]benzimidazole-5-carboxylic acid?

The InChIKey is ZETPRQGVXNLGJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31ClN6O4/c1-42-23-7-5-22(24(33)14-23)15-43-28-4-2-3-27(36-28)37-16-32(17-37)18-38(19-32)30-35-25-8-6-21(29(40)41)13-26(25)39(30)20-31(9-10-31)11-12-34/h2-8,13-14H,9-11,15-20H2,1H3,(H,40,41).

What are the key properties of 2-[6-[6-[(2-chloro-4-methoxyphenyl)methoxy]-2-pyridinyl]-2,6-diazaspiro[3.3]heptan-2-yl]-3-[[1-(cyanomethyl)cyclopropyl]methyl]benzimidazole-5-carboxylic acid?

2-[6-[6-[(2-chloro-4-methoxyphenyl)methoxy]-2-pyridinyl]-2,6-diazaspiro[3.3]heptan-2-yl]-3-[[1-(cyanomethyl)cyclopropyl]methyl]benzimidazole-5-carboxylic acid has a molecular weight of 599.09 g/mol, XLogP of 5.39, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[6-[(2-chloro-4-methoxyphenyl)methoxy]-2-pyridinyl]-2,6-diazaspiro[3.3]heptan-2-yl]-3-[[1-(cyanomethyl)cyclopropyl]methyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 178174255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).