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

C30H29ClN4O5 — CID 166496964

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

2-[[3-[[2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]methyl]azetidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (PubChem CID 166496964) has the molecular formula C30H29ClN4O5 and a molecular weight of 561.04 g/mol. Its IUPAC name is 2-[[3-[[2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]methyl]azetidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[3-[[2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]methyl]azetidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
• PubChem CID: 166496964
• Molecular Formula: C30H29ClN4O5
• Molecular Weight: 561.04 g/mol
• Exact Mass: 560.18
• IUPAC Name: 2-[[3-[[2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]methyl]azetidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
• SMILES: CC1(c2ccc(Cl)cn2)Oc2cccc(CC3CN(Cc4nc5ccc(C(=O)O)cc5n4C[C@@H]4CCO4)C3)c2O1
• InChI: InChI=1S/C30H29ClN4O5/c1-30(26-8-6-21(31)13-32-26)39-25-4-2-3-19(28(25)40-30)11-18-14-34(15-18)17-27-33-23-7-5-20(29(36)37)12-24(23)35(27)16-22-9-10-38-22/h2-8,12-13,18,22H,9-11,14-17H2,1H3,(H,36,37)/t22-,30?/m0/s1
• InChIKey: XBUZYHOJDRIAOD-VUUJKMBOSA-N
• XLogP: 4.89
• TPSA: 98.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.04
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[[3-[[2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]methyl]azetidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (CID 166496964) is 2-[[3-[[2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]methyl]azetidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid.

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

The canonical SMILES for 2-[[3-[[2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]methyl]azetidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is CC1(c2ccc(Cl)cn2)Oc2cccc(CC3CN(Cc4nc5ccc(C(=O)O)cc5n4C[C@@H]4CCO4)C3)c2O1.

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

The InChIKey is XBUZYHOJDRIAOD-VUUJKMBOSA-N. The full InChI is InChI=1S/C30H29ClN4O5/c1-30(26-8-6-21(31)13-32-26)39-25-4-2-3-19(28(25)40-30)11-18-14-34(15-18)17-27-33-23-7-5-20(29(36)37)12-24(23)35(27)16-22-9-10-38-22/h2-8,12-13,18,22H,9-11,14-17H2,1H3,(H,36,37)/t22-,30?/m0/s1.

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

2-[[3-[[2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]methyl]azetidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid has a molecular weight of 561.04 g/mol, XLogP of 4.89, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-[[2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]methyl]azetidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 166496964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).