3-[2-[(1S)-2-methyl-6-(2-methylphenyl)-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

C50H52N4O4 — CID 159188249

IUPAC3-[2-[(1S)-2-methyl-6-(2-methylphenyl)-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
SMILESCc1ccccc1-c1ccc2c(c1)CCN(C)[C@@H]2CCc1cnccc1C(=O)O.Cc1ccccc1-c1ccc2c(c1)CCN(C)[C@H]2CCc1cnccc1C(=O)O
InChIInChI=1S/2C25H26N2O2/c2*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/h2*3-7,9,11,13,15-16,24H,8,10,12,14H2,1-2H3,(H,28,29)/t2*24-/m10/s1
InChIKeyKNTLKNKIZPHWLQ-STCDVQFJSA-N
MW772.99 g/mol
LogP9.83
Rot. Bonds10

About 3-[2-[(1S)-2-methyl-6-(2-methylphenyl)-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)-2-methyl-6-(2-methylphenyl)-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 (PubChem CID 159188249) has the molecular formula C50H52N4O4 and a molecular weight of 772.99 g/mol. Its IUPAC name is 3-[2-[(1S)-2-methyl-6-(2-methylphenyl)-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.

Molecular Properties

Compound Name3-[2-[(1S)-2-methyl-6-(2-methylphenyl)-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
PubChem CID159188249
Molecular FormulaC50H52N4O4
Molecular Weight772.99 g/mol
Exact Mass772.40
IUPAC Name3-[2-[(1S)-2-methyl-6-(2-methylphenyl)-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
SMILESCc1ccccc1-c1ccc2c(c1)CCN(C)[C@@H]2CCc1cnccc1C(=O)O.Cc1ccccc1-c1ccc2c(c1)CCN(C)[C@H]2CCc1cnccc1C(=O)O
InChIInChI=1S/2C25H26N2O2/c2*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/h2*3-7,9,11,13,15-16,24H,8,10,12,14H2,1-2H3,(H,28,29)/t2*24-/m10/s1
InChIKeyKNTLKNKIZPHWLQ-STCDVQFJSA-N
XLogP9.83
TPSA106.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500772.99
LogP ≤ 59.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[2-[(1S)-2-methyl-6-(2-methylphenyl)-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(1S)-2-methyl-6-(2-methylphenyl)-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?
The IUPAC name of 3-[2-[(1S)-2-methyl-6-(2-methylphenyl)-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 (CID 159188249) is 3-[2-[(1S)-2-methyl-6-(2-methylphenyl)-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.
What is the SMILES notation for 3-[2-[(1S)-2-methyl-6-(2-methylphenyl)-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?
The canonical SMILES for 3-[2-[(1S)-2-methyl-6-(2-methylphenyl)-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 is Cc1ccccc1-c1ccc2c(c1)CCN(C)[C@@H]2CCc1cnccc1C(=O)O.Cc1ccccc1-c1ccc2c(c1)CCN(C)[C@H]2CCc1cnccc1C(=O)O.
What is the InChIKey of 3-[2-[(1S)-2-methyl-6-(2-methylphenyl)-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?
The InChIKey is KNTLKNKIZPHWLQ-STCDVQFJSA-N. The full InChI is InChI=1S/2C25H26N2O2/c2*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/h2*3-7,9,11,13,15-16,24H,8,10,12,14H2,1-2H3,(H,28,29)/t2*24-/m10/s1.
What are the key properties of 3-[2-[(1S)-2-methyl-6-(2-methylphenyl)-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)-2-methyl-6-(2-methylphenyl)-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 has a molecular weight of 772.99 g/mol, XLogP of 9.83, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(1S)-2-methyl-6-(2-methylphenyl)-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 is sourced from PubChem (CID 159188249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).