3-[2-[(1R)-2-methyl-6-(2-methylphenyl)-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid;3-[2-[(1S)-6-(2-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid

C54H58N4O6 — CID 159359339

About 3-[2-[(1R)-2-methyl-6-(2-methylphenyl)-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid;3-[2-[(1S)-6-(2-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid

3-[2-[(1R)-2-methyl-6-(2-methylphenyl)-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid;3-[2-[(1S)-6-(2-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid (PubChem CID 159359339) has the molecular formula C54H58N4O6 and a molecular weight of 859.08 g/mol. Its IUPAC name is 3-[2-[(1R)-2-methyl-6-(2-methylphenyl)-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid;3-[2-[(1S)-6-(2-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid.

Molecular Properties

• Compound Name: 3-[2-[(1R)-2-methyl-6-(2-methylphenyl)-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid;3-[2-[(1S)-6-(2-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid
• PubChem CID: 159359339
• Molecular Formula: C54H58N4O6
• Molecular Weight: 859.08 g/mol
• Exact Mass: 858.44
• IUPAC Name: 3-[2-[(1R)-2-methyl-6-(2-methylphenyl)-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid;3-[2-[(1S)-6-(2-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid
• SMILES: Cc1ccccc1-c1ccc2c(c1)CCN(C(=O)OC(C)(C)C)[C@H]2CCc1cnccc1C(=O)O.Cc1ccccc1-c1ccc2c(c1)CCN(C)[C@@H]2CCc1cnccc1C(=O)O
• InChI: InChI=1S/C29H32N2O4.C25H26N2O2/c1-19-7-5-6-8-23(19)20-9-11-24-21(17-20)14-16-31(28(34)35-29(2,3)4)26(24)12-10-22-18-30-15-13-25(22)27(32)33;1-17-5-3-4-6-21(17)18-7-9-22-19(15-18)12-14-27(2)24(22)10-8-20-16-26-13-11-23(20)25(28)29/h5-9,11,13,15,17-18,26H,10,12,14,16H2,1-4H3,(H,32,33);3-7,9,11,13,15-16,24H,8,10,12,14H2,1-2H3,(H,28,29)/t26-;24-/m01/s1
• InChIKey: LIIHVFKPCCXKON-JQMOVCEKSA-N
• XLogP: 11.14
• TPSA: 133.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	859.08
LogP ≤ 5	11.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(1R)-2-methyl-6-(2-methylphenyl)-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid;3-[2-[(1S)-6-(2-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid?

The IUPAC name of 3-[2-[(1R)-2-methyl-6-(2-methylphenyl)-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid;3-[2-[(1S)-6-(2-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid (CID 159359339) is 3-[2-[(1R)-2-methyl-6-(2-methylphenyl)-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid;3-[2-[(1S)-6-(2-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid.

What is the SMILES notation for 3-[2-[(1R)-2-methyl-6-(2-methylphenyl)-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid;3-[2-[(1S)-6-(2-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid?

The canonical SMILES for 3-[2-[(1R)-2-methyl-6-(2-methylphenyl)-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid;3-[2-[(1S)-6-(2-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid is Cc1ccccc1-c1ccc2c(c1)CCN(C(=O)OC(C)(C)C)[C@H]2CCc1cnccc1C(=O)O.Cc1ccccc1-c1ccc2c(c1)CCN(C)[C@@H]2CCc1cnccc1C(=O)O.

What is the InChIKey of 3-[2-[(1R)-2-methyl-6-(2-methylphenyl)-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid;3-[2-[(1S)-6-(2-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid?

The InChIKey is LIIHVFKPCCXKON-JQMOVCEKSA-N. The full InChI is InChI=1S/C29H32N2O4.C25H26N2O2/c1-19-7-5-6-8-23(19)20-9-11-24-21(17-20)14-16-31(28(34)35-29(2,3)4)26(24)12-10-22-18-30-15-13-25(22)27(32)33;1-17-5-3-4-6-21(17)18-7-9-22-19(15-18)12-14-27(2)24(22)10-8-20-16-26-13-11-23(20)25(28)29/h5-9,11,13,15,17-18,26H,10,12,14,16H2,1-4H3,(H,32,33);3-7,9,11,13,15-16,24H,8,10,12,14H2,1-2H3,(H,28,29)/t26-;24-/m01/s1.

What are the key properties of 3-[2-[(1R)-2-methyl-6-(2-methylphenyl)-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid;3-[2-[(1S)-6-(2-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid?

3-[2-[(1R)-2-methyl-6-(2-methylphenyl)-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid;3-[2-[(1S)-6-(2-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid has a molecular weight of 859.08 g/mol, XLogP of 11.14, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[(1R)-2-methyl-6-(2-methylphenyl)-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid;3-[2-[(1S)-6-(2-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid is sourced from PubChem (CID 159359339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).