2-[[7-[(2-chlorophenyl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid

C29H28ClN3O4 — CID 167432025

About 2-[[7-[(2-chlorophenyl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid

2-[[7-[(2-chlorophenyl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (PubChem CID 167432025) has the molecular formula C29H28ClN3O4 and a molecular weight of 518.01 g/mol. Its IUPAC name is 2-[[7-[(2-chlorophenyl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[7-[(2-chlorophenyl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
• PubChem CID: 167432025
• Molecular Formula: C29H28ClN3O4
• Molecular Weight: 518.01 g/mol
• Exact Mass: 517.18
• IUPAC Name: 2-[[7-[(2-chlorophenyl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
• SMILES: O=C(O)c1ccc2nc(CN3CCc4ccc(OCc5ccccc5Cl)cc4C3)n(C[C@@H]3CCO3)c2c1
• InChI: InChI=1S/C29H28ClN3O4/c30-25-4-2-1-3-21(25)18-37-23-7-5-19-9-11-32(15-22(19)13-23)17-28-31-26-8-6-20(29(34)35)14-27(26)33(28)16-24-10-12-36-24/h1-8,13-14,24H,9-12,15-18H2,(H,34,35)/t24-/m0/s1
• InChIKey: ZHTOGRDNMDMSIH-DEOSSOPVSA-N
• XLogP: 5.31
• TPSA: 76.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.01
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[[7-[(2-chlorophenyl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?

The IUPAC name of 2-[[7-[(2-chlorophenyl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (CID 167432025) is 2-[[7-[(2-chlorophenyl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid.

What is the SMILES notation for 2-[[7-[(2-chlorophenyl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?

The canonical SMILES for 2-[[7-[(2-chlorophenyl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is O=C(O)c1ccc2nc(CN3CCc4ccc(OCc5ccccc5Cl)cc4C3)n(C[C@@H]3CCO3)c2c1.

What is the InChIKey of 2-[[7-[(2-chlorophenyl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?

The InChIKey is ZHTOGRDNMDMSIH-DEOSSOPVSA-N. The full InChI is InChI=1S/C29H28ClN3O4/c30-25-4-2-1-3-21(25)18-37-23-7-5-19-9-11-32(15-22(19)13-23)17-28-31-26-8-6-20(29(34)35)14-27(26)33(28)16-24-10-12-36-24/h1-8,13-14,24H,9-12,15-18H2,(H,34,35)/t24-/m0/s1.

What are the key properties of 2-[[7-[(2-chlorophenyl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?

2-[[7-[(2-chlorophenyl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid has a molecular weight of 518.01 g/mol, XLogP of 5.31, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[7-[(2-chlorophenyl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 167432025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).