2-[[4-[6-[(5-chloro-2,3-dihydro-1,4-benzodioxin-8-yl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid

C32H31ClN4O6 — CID 177129295

About 2-[[4-[6-[(5-chloro-2,3-dihydro-1,4-benzodioxin-8-yl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid

2-[[4-[6-[(5-chloro-2,3-dihydro-1,4-benzodioxin-8-yl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (PubChem CID 177129295) has the molecular formula C32H31ClN4O6 and a molecular weight of 603.08 g/mol. Its IUPAC name is 2-[[4-[6-[(5-chloro-2,3-dihydro-1,4-benzodioxin-8-yl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[4-[6-[(5-chloro-2,3-dihydro-1,4-benzodioxin-8-yl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
• PubChem CID: 177129295
• Molecular Formula: C32H31ClN4O6
• Molecular Weight: 603.08 g/mol
• Exact Mass: 602.19
• IUPAC Name: 2-[[4-[6-[(5-chloro-2,3-dihydro-1,4-benzodioxin-8-yl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
• SMILES: O=C(O)c1ccc2nc(CN3CC=C(c4cccc(OCc5ccc(Cl)c6c5OCCO6)n4)CC3)n(C[C@@H]3CCO3)c2c1
• InChI: InChI=1S/C32H31ClN4O6/c33-24-6-4-22(30-31(24)42-15-14-41-30)19-43-29-3-1-2-25(35-29)20-8-11-36(12-9-20)18-28-34-26-7-5-21(32(38)39)16-27(26)37(28)17-23-10-13-40-23/h1-8,16,23H,9-15,17-19H2,(H,38,39)/t23-/m0/s1
• InChIKey: IKGRHDYRYQMSJF-QHCPKHFHSA-N
• XLogP: 5.21
• TPSA: 108.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.08
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[6-[(5-chloro-2,3-dihydro-1,4-benzodioxin-8-yl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?

The IUPAC name of 2-[[4-[6-[(5-chloro-2,3-dihydro-1,4-benzodioxin-8-yl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (CID 177129295) is 2-[[4-[6-[(5-chloro-2,3-dihydro-1,4-benzodioxin-8-yl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid.

What is the SMILES notation for 2-[[4-[6-[(5-chloro-2,3-dihydro-1,4-benzodioxin-8-yl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?

The canonical SMILES for 2-[[4-[6-[(5-chloro-2,3-dihydro-1,4-benzodioxin-8-yl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is O=C(O)c1ccc2nc(CN3CC=C(c4cccc(OCc5ccc(Cl)c6c5OCCO6)n4)CC3)n(C[C@@H]3CCO3)c2c1.

What is the InChIKey of 2-[[4-[6-[(5-chloro-2,3-dihydro-1,4-benzodioxin-8-yl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?

The InChIKey is IKGRHDYRYQMSJF-QHCPKHFHSA-N. The full InChI is InChI=1S/C32H31ClN4O6/c33-24-6-4-22(30-31(24)42-15-14-41-30)19-43-29-3-1-2-25(35-29)20-8-11-36(12-9-20)18-28-34-26-7-5-21(32(38)39)16-27(26)37(28)17-23-10-13-40-23/h1-8,16,23H,9-15,17-19H2,(H,38,39)/t23-/m0/s1.

What are the key properties of 2-[[4-[6-[(5-chloro-2,3-dihydro-1,4-benzodioxin-8-yl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?

2-[[4-[6-[(5-chloro-2,3-dihydro-1,4-benzodioxin-8-yl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid has a molecular weight of 603.08 g/mol, XLogP of 5.21, 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-chloro-2,3-dihydro-1,4-benzodioxin-8-yl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 177129295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).