2-[6-[2-[(2-cycloheptyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]-3-methylphenyl]-2-pyridinyl]-3-methylimidazole-4-carboxylic acid

C34H38N4O3 — CID 66547176

About 2-[6-[2-[(2-cycloheptyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]-3-methylphenyl]-2-pyridinyl]-3-methylimidazole-4-carboxylic acid

2-[6-[2-[(2-cycloheptyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]-3-methylphenyl]-2-pyridinyl]-3-methylimidazole-4-carboxylic acid (PubChem CID 66547176) has the molecular formula C34H38N4O3 and a molecular weight of 550.70 g/mol. Its IUPAC name is 2-[6-[2-[(2-cycloheptyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]-3-methylphenyl]-2-pyridinyl]-3-methylimidazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 2-[6-[2-[(2-cycloheptyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]-3-methylphenyl]-2-pyridinyl]-3-methylimidazole-4-carboxylic acid
• PubChem CID: 66547176
• Molecular Formula: C34H38N4O3
• Molecular Weight: 550.70 g/mol
• Exact Mass: 550.29
• IUPAC Name: 2-[6-[2-[(2-cycloheptyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]-3-methylphenyl]-2-pyridinyl]-3-methylimidazole-4-carboxylic acid
• SMILES: Cc1cccc(-c2cccc(-c3ncc(C(=O)O)n3C)n2)c1OCc1ccc2c(c1)CCN(C1CCCCCC1)C2
• InChI: InChI=1S/C34H38N4O3/c1-23-9-7-12-28(29-13-8-14-30(36-29)33-35-20-31(34(39)40)37(33)2)32(23)41-22-24-15-16-26-21-38(18-17-25(26)19-24)27-10-5-3-4-6-11-27/h7-9,12-16,19-20,27H,3-6,10-11,17-18,21-22H2,1-2H3,(H,39,40)
• InChIKey: WGVNFFKVCAOURS-UHFFFAOYSA-N
• XLogP: 6.82
• TPSA: 80.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.70
LogP ≤ 5	6.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[6-[2-[(2-cycloheptyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]-3-methylphenyl]-2-pyridinyl]-3-methylimidazole-4-carboxylic acid?

The IUPAC name of 2-[6-[2-[(2-cycloheptyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]-3-methylphenyl]-2-pyridinyl]-3-methylimidazole-4-carboxylic acid (CID 66547176) is 2-[6-[2-[(2-cycloheptyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]-3-methylphenyl]-2-pyridinyl]-3-methylimidazole-4-carboxylic acid.

What is the SMILES notation for 2-[6-[2-[(2-cycloheptyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]-3-methylphenyl]-2-pyridinyl]-3-methylimidazole-4-carboxylic acid?

The canonical SMILES for 2-[6-[2-[(2-cycloheptyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]-3-methylphenyl]-2-pyridinyl]-3-methylimidazole-4-carboxylic acid is Cc1cccc(-c2cccc(-c3ncc(C(=O)O)n3C)n2)c1OCc1ccc2c(c1)CCN(C1CCCCCC1)C2.

What is the InChIKey of 2-[6-[2-[(2-cycloheptyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]-3-methylphenyl]-2-pyridinyl]-3-methylimidazole-4-carboxylic acid?

The InChIKey is WGVNFFKVCAOURS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38N4O3/c1-23-9-7-12-28(29-13-8-14-30(36-29)33-35-20-31(34(39)40)37(33)2)32(23)41-22-24-15-16-26-21-38(18-17-25(26)19-24)27-10-5-3-4-6-11-27/h7-9,12-16,19-20,27H,3-6,10-11,17-18,21-22H2,1-2H3,(H,39,40).

What are the key properties of 2-[6-[2-[(2-cycloheptyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]-3-methylphenyl]-2-pyridinyl]-3-methylimidazole-4-carboxylic acid?

2-[6-[2-[(2-cycloheptyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]-3-methylphenyl]-2-pyridinyl]-3-methylimidazole-4-carboxylic acid has a molecular weight of 550.70 g/mol, XLogP of 6.82, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[2-[(2-cycloheptyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]-3-methylphenyl]-2-pyridinyl]-3-methylimidazole-4-carboxylic acid is sourced from PubChem (CID 66547176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).