2-[2-(2-bicyclo[2.2.1]heptanyl)-5,8-dimethyl-7-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C31H41NO3 — CID 135379503

About 2-[2-(2-bicyclo[2.2.1]heptanyl)-5,8-dimethyl-7-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

2-[2-(2-bicyclo[2.2.1]heptanyl)-5,8-dimethyl-7-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 135379503) has the molecular formula C31H41NO3 and a molecular weight of 475.67 g/mol. Its IUPAC name is 2-[2-(2-bicyclo[2.2.1]heptanyl)-5,8-dimethyl-7-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

• Compound Name: 2-[2-(2-bicyclo[2.2.1]heptanyl)-5,8-dimethyl-7-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• PubChem CID: 135379503
• Molecular Formula: C31H41NO3
• Molecular Weight: 475.67 g/mol
• Exact Mass: 475.31
• IUPAC Name: 2-[2-(2-bicyclo[2.2.1]heptanyl)-5,8-dimethyl-7-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• SMILES: Cc1ccc(-c2c(C)c3c(c(C)c2C(OC(C)(C)C)C(=O)O)CCN(C2CC4CCC2C4)C3)cc1
• InChI: InChI=1S/C31H41NO3/c1-18-7-10-22(11-8-18)27-20(3)25-17-32(26-16-21-9-12-23(26)15-21)14-13-24(25)19(2)28(27)29(30(33)34)35-31(4,5)6/h7-8,10-11,21,23,26,29H,9,12-17H2,1-6H3,(H,33,34)
• InChIKey: ZMUVAVYRXZMNOZ-UHFFFAOYSA-N
• XLogP: 6.77
• TPSA: 49.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.67
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-bicyclo[2.2.1]heptanyl)-5,8-dimethyl-7-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The IUPAC name of 2-[2-(2-bicyclo[2.2.1]heptanyl)-5,8-dimethyl-7-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 135379503) is 2-[2-(2-bicyclo[2.2.1]heptanyl)-5,8-dimethyl-7-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

What is the SMILES notation for 2-[2-(2-bicyclo[2.2.1]heptanyl)-5,8-dimethyl-7-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The canonical SMILES for 2-[2-(2-bicyclo[2.2.1]heptanyl)-5,8-dimethyl-7-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1ccc(-c2c(C)c3c(c(C)c2C(OC(C)(C)C)C(=O)O)CCN(C2CC4CCC2C4)C3)cc1.

What is the InChIKey of 2-[2-(2-bicyclo[2.2.1]heptanyl)-5,8-dimethyl-7-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The InChIKey is ZMUVAVYRXZMNOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41NO3/c1-18-7-10-22(11-8-18)27-20(3)25-17-32(26-16-21-9-12-23(26)15-21)14-13-24(25)19(2)28(27)29(30(33)34)35-31(4,5)6/h7-8,10-11,21,23,26,29H,9,12-17H2,1-6H3,(H,33,34).

What are the key properties of 2-[2-(2-bicyclo[2.2.1]heptanyl)-5,8-dimethyl-7-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

2-[2-(2-bicyclo[2.2.1]heptanyl)-5,8-dimethyl-7-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 475.67 g/mol, XLogP of 6.77, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(2-bicyclo[2.2.1]heptanyl)-5,8-dimethyl-7-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 135379503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).