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

C29H28BrN3O4 — CID 167432048

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

2-[[7-[(4-bromophenyl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (PubChem CID 167432048) has the molecular formula C29H28BrN3O4 and a molecular weight of 562.46 g/mol. Its IUPAC name is 2-[[7-[(4-bromophenyl)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-[(4-bromophenyl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
• PubChem CID: 167432048
• Molecular Formula: C29H28BrN3O4
• Molecular Weight: 562.46 g/mol
• Exact Mass: 561.13
• IUPAC Name: 2-[[7-[(4-bromophenyl)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(OCc5ccc(Br)cc5)cc4C3)n(C[C@@H]3CCO3)c2c1
• InChI: InChI=1S/C29H28BrN3O4/c30-23-5-1-19(2-6-23)18-37-24-7-3-20-9-11-32(15-22(20)13-24)17-28-31-26-8-4-21(29(34)35)14-27(26)33(28)16-25-10-12-36-25/h1-8,13-14,25H,9-12,15-18H2,(H,34,35)/t25-/m0/s1
• InChIKey: QGAVVCALPHRDOP-VWLOTQADSA-N
• XLogP: 5.42
• 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	562.46
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[[7-[(4-bromophenyl)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-[(4-bromophenyl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (CID 167432048) is 2-[[7-[(4-bromophenyl)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-[(4-bromophenyl)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-[(4-bromophenyl)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(OCc5ccc(Br)cc5)cc4C3)n(C[C@@H]3CCO3)c2c1.

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

The InChIKey is QGAVVCALPHRDOP-VWLOTQADSA-N. The full InChI is InChI=1S/C29H28BrN3O4/c30-23-5-1-19(2-6-23)18-37-24-7-3-20-9-11-32(15-22(20)13-24)17-28-31-26-8-4-21(29(34)35)14-27(26)33(28)16-25-10-12-36-25/h1-8,13-14,25H,9-12,15-18H2,(H,34,35)/t25-/m0/s1.

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

2-[[7-[(4-bromophenyl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid has a molecular weight of 562.46 g/mol, XLogP of 5.42, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[7-[(4-bromophenyl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 167432048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).