1-tert-butyl-6-[2-methyl-3-(2-methylphenyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid

C28H31NO2 — CID 175213819

About 1-tert-butyl-6-[2-methyl-3-(2-methylphenyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid

1-tert-butyl-6-[2-methyl-3-(2-methylphenyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid (PubChem CID 175213819) has the molecular formula C28H31NO2 and a molecular weight of 413.56 g/mol. Its IUPAC name is 1-tert-butyl-6-[2-methyl-3-(2-methylphenyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid.

Molecular Properties

• Compound Name: 1-tert-butyl-6-[2-methyl-3-(2-methylphenyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
• PubChem CID: 175213819
• Molecular Formula: C28H31NO2
• Molecular Weight: 413.56 g/mol
• Exact Mass: 413.24
• IUPAC Name: 1-tert-butyl-6-[2-methyl-3-(2-methylphenyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
• SMILES: Cc1ccccc1-c1cccc(-c2ccc3c(c2)CCN(C(=O)O)C3C(C)(C)C)c1C
• InChI: InChI=1S/C28H31NO2/c1-18-9-6-7-10-22(18)24-12-8-11-23(19(24)2)20-13-14-25-21(17-20)15-16-29(27(30)31)26(25)28(3,4)5/h6-14,17,26H,15-16H2,1-5H3,(H,30,31)
• InChIKey: SKIYNITULIAKNR-UHFFFAOYSA-N
• XLogP: 7.26
• TPSA: 40.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 2
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	413.56
LogP ≤ 5	7.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-6-[2-methyl-3-(2-methylphenyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?

The IUPAC name of 1-tert-butyl-6-[2-methyl-3-(2-methylphenyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid (CID 175213819) is 1-tert-butyl-6-[2-methyl-3-(2-methylphenyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid.

What is the SMILES notation for 1-tert-butyl-6-[2-methyl-3-(2-methylphenyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?

The canonical SMILES for 1-tert-butyl-6-[2-methyl-3-(2-methylphenyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid is Cc1ccccc1-c1cccc(-c2ccc3c(c2)CCN(C(=O)O)C3C(C)(C)C)c1C.

What is the InChIKey of 1-tert-butyl-6-[2-methyl-3-(2-methylphenyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?

The InChIKey is SKIYNITULIAKNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31NO2/c1-18-9-6-7-10-22(18)24-12-8-11-23(19(24)2)20-13-14-25-21(17-20)15-16-29(27(30)31)26(25)28(3,4)5/h6-14,17,26H,15-16H2,1-5H3,(H,30,31).

What are the key properties of 1-tert-butyl-6-[2-methyl-3-(2-methylphenyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?

1-tert-butyl-6-[2-methyl-3-(2-methylphenyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid has a molecular weight of 413.56 g/mol, XLogP of 7.26, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1-tert-butyl-6-[2-methyl-3-(2-methylphenyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid is sourced from PubChem (CID 175213819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).