3-[2-[(1S)-6-(2-methylphenyl)-1,2,3,4-tetrahydroisoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid;3-[2-[(1R)-6-(2-methylphenyl)-1,2,3,4-tetrahydroisoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid

C48H48N4O4 — CID 157244106

IUPAC3-[2-[(1S)-6-(2-methylphenyl)-1,2,3,4-tetrahydroisoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid;3-[2-[(1R)-6-(2-methylphenyl)-1,2,3,4-tetrahydroisoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid
SMILESCc1ccccc1-c1ccc2c(c1)CCN[C@@H]2CCc1cnccc1C(=O)O.Cc1ccccc1-c1ccc2c(c1)CCN[C@H]2CCc1cnccc1C(=O)O
InChIInChI=1S/2C24H24N2O2/c2*1-16-4-2-3-5-20(16)17-6-8-21-18(14-17)10-13-26-23(21)9-7-19-15-25-12-11-22(19)24(27)28/h2*2-6,8,11-12,14-15,23,26H,7,9-10,13H2,1H3,(H,27,28)/t2*23-/m10/s1
InChIKeyAVOALYZZLKDFBR-MLIKNUSNSA-N
MW744.94 g/mol
LogP9.15
Rot. Bonds10

About 3-[2-[(1S)-6-(2-methylphenyl)-1,2,3,4-tetrahydroisoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid;3-[2-[(1R)-6-(2-methylphenyl)-1,2,3,4-tetrahydroisoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid

3-[2-[(1S)-6-(2-methylphenyl)-1,2,3,4-tetrahydroisoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid;3-[2-[(1R)-6-(2-methylphenyl)-1,2,3,4-tetrahydroisoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid (PubChem CID 157244106) has the molecular formula C48H48N4O4 and a molecular weight of 744.94 g/mol. Its IUPAC name is 3-[2-[(1S)-6-(2-methylphenyl)-1,2,3,4-tetrahydroisoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid;3-[2-[(1R)-6-(2-methylphenyl)-1,2,3,4-tetrahydroisoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name3-[2-[(1S)-6-(2-methylphenyl)-1,2,3,4-tetrahydroisoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid;3-[2-[(1R)-6-(2-methylphenyl)-1,2,3,4-tetrahydroisoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid
PubChem CID157244106
Molecular FormulaC48H48N4O4
Molecular Weight744.94 g/mol
Exact Mass744.37
IUPAC Name3-[2-[(1S)-6-(2-methylphenyl)-1,2,3,4-tetrahydroisoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid;3-[2-[(1R)-6-(2-methylphenyl)-1,2,3,4-tetrahydroisoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid
SMILESCc1ccccc1-c1ccc2c(c1)CCN[C@@H]2CCc1cnccc1C(=O)O.Cc1ccccc1-c1ccc2c(c1)CCN[C@H]2CCc1cnccc1C(=O)O
InChIInChI=1S/2C24H24N2O2/c2*1-16-4-2-3-5-20(16)17-6-8-21-18(14-17)10-13-26-23(21)9-7-19-15-25-12-11-22(19)24(27)28/h2*2-6,8,11-12,14-15,23,26H,7,9-10,13H2,1H3,(H,27,28)/t2*23-/m10/s1
InChIKeyAVOALYZZLKDFBR-MLIKNUSNSA-N
XLogP9.15
TPSA124.44 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.94
LogP ≤ 59.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 3-[2-[(1S)-6-(2-methylphenyl)-1,2,3,4-tetrahydroisoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid;3-[2-[(1R)-6-(2-methylphenyl)-1,2,3,4-tetrahydroisoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(1S)-6-(2-methylphenyl)-1,2,3,4-tetrahydroisoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid;3-[2-[(1R)-6-(2-methylphenyl)-1,2,3,4-tetrahydroisoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid?
The IUPAC name of 3-[2-[(1S)-6-(2-methylphenyl)-1,2,3,4-tetrahydroisoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid;3-[2-[(1R)-6-(2-methylphenyl)-1,2,3,4-tetrahydroisoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid (CID 157244106) is 3-[2-[(1S)-6-(2-methylphenyl)-1,2,3,4-tetrahydroisoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid;3-[2-[(1R)-6-(2-methylphenyl)-1,2,3,4-tetrahydroisoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid.
What is the SMILES notation for 3-[2-[(1S)-6-(2-methylphenyl)-1,2,3,4-tetrahydroisoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid;3-[2-[(1R)-6-(2-methylphenyl)-1,2,3,4-tetrahydroisoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid?
The canonical SMILES for 3-[2-[(1S)-6-(2-methylphenyl)-1,2,3,4-tetrahydroisoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid;3-[2-[(1R)-6-(2-methylphenyl)-1,2,3,4-tetrahydroisoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid is Cc1ccccc1-c1ccc2c(c1)CCN[C@@H]2CCc1cnccc1C(=O)O.Cc1ccccc1-c1ccc2c(c1)CCN[C@H]2CCc1cnccc1C(=O)O.
What is the InChIKey of 3-[2-[(1S)-6-(2-methylphenyl)-1,2,3,4-tetrahydroisoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid;3-[2-[(1R)-6-(2-methylphenyl)-1,2,3,4-tetrahydroisoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid?
The InChIKey is AVOALYZZLKDFBR-MLIKNUSNSA-N. The full InChI is InChI=1S/2C24H24N2O2/c2*1-16-4-2-3-5-20(16)17-6-8-21-18(14-17)10-13-26-23(21)9-7-19-15-25-12-11-22(19)24(27)28/h2*2-6,8,11-12,14-15,23,26H,7,9-10,13H2,1H3,(H,27,28)/t2*23-/m10/s1.
What are the key properties of 3-[2-[(1S)-6-(2-methylphenyl)-1,2,3,4-tetrahydroisoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid;3-[2-[(1R)-6-(2-methylphenyl)-1,2,3,4-tetrahydroisoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid?
3-[2-[(1S)-6-(2-methylphenyl)-1,2,3,4-tetrahydroisoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid;3-[2-[(1R)-6-(2-methylphenyl)-1,2,3,4-tetrahydroisoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid has a molecular weight of 744.94 g/mol, XLogP of 9.15, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(1S)-6-(2-methylphenyl)-1,2,3,4-tetrahydroisoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid;3-[2-[(1R)-6-(2-methylphenyl)-1,2,3,4-tetrahydroisoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid is sourced from PubChem (CID 157244106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).