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

C50H52N4O4 — CID 158823432

IUPAC3-[2-[(1S)-6-(2-ethylphenyl)-1,2,3,4-tetrahydroisoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid;3-[2-[(1R)-6-(2-ethylphenyl)-1,2,3,4-tetrahydroisoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid
SMILESCCc1ccccc1-c1ccc2c(c1)CCN[C@@H]2CCc1cnccc1C(=O)O.CCc1ccccc1-c1ccc2c(c1)CCN[C@H]2CCc1cnccc1C(=O)O
InChIInChI=1S/2C25H26N2O2/c2*1-2-17-5-3-4-6-21(17)18-7-9-22-19(15-18)11-14-27-24(22)10-8-20-16-26-13-12-23(20)25(28)29/h2*3-7,9,12-13,15-16,24,27H,2,8,10-11,14H2,1H3,(H,28,29)/t2*24-/m10/s1
InChIKeyIWDRSOPFAHXVAF-STCDVQFJSA-N
MW772.99 g/mol
LogP9.66
Rot. Bonds12

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

3-[2-[(1S)-6-(2-ethylphenyl)-1,2,3,4-tetrahydroisoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid;3-[2-[(1R)-6-(2-ethylphenyl)-1,2,3,4-tetrahydroisoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid (PubChem CID 158823432) has the molecular formula C50H52N4O4 and a molecular weight of 772.99 g/mol. Its IUPAC name is 3-[2-[(1S)-6-(2-ethylphenyl)-1,2,3,4-tetrahydroisoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid;3-[2-[(1R)-6-(2-ethylphenyl)-1,2,3,4-tetrahydroisoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name3-[2-[(1S)-6-(2-ethylphenyl)-1,2,3,4-tetrahydroisoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid;3-[2-[(1R)-6-(2-ethylphenyl)-1,2,3,4-tetrahydroisoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid
PubChem CID158823432
Molecular FormulaC50H52N4O4
Molecular Weight772.99 g/mol
Exact Mass772.40
IUPAC Name3-[2-[(1S)-6-(2-ethylphenyl)-1,2,3,4-tetrahydroisoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid;3-[2-[(1R)-6-(2-ethylphenyl)-1,2,3,4-tetrahydroisoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid
SMILESCCc1ccccc1-c1ccc2c(c1)CCN[C@@H]2CCc1cnccc1C(=O)O.CCc1ccccc1-c1ccc2c(c1)CCN[C@H]2CCc1cnccc1C(=O)O
InChIInChI=1S/2C25H26N2O2/c2*1-2-17-5-3-4-6-21(17)18-7-9-22-19(15-18)11-14-27-24(22)10-8-20-16-26-13-12-23(20)25(28)29/h2*3-7,9,12-13,15-16,24,27H,2,8,10-11,14H2,1H3,(H,28,29)/t2*24-/m10/s1
InChIKeyIWDRSOPFAHXVAF-STCDVQFJSA-N
XLogP9.66
TPSA124.44 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500772.99
LogP ≤ 59.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 3-[2-[(1S)-6-(2-ethylphenyl)-1,2,3,4-tetrahydroisoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid;3-[2-[(1R)-6-(2-ethylphenyl)-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-ethylphenyl)-1,2,3,4-tetrahydroisoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid;3-[2-[(1R)-6-(2-ethylphenyl)-1,2,3,4-tetrahydroisoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid?
The IUPAC name of 3-[2-[(1S)-6-(2-ethylphenyl)-1,2,3,4-tetrahydroisoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid;3-[2-[(1R)-6-(2-ethylphenyl)-1,2,3,4-tetrahydroisoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid (CID 158823432) is 3-[2-[(1S)-6-(2-ethylphenyl)-1,2,3,4-tetrahydroisoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid;3-[2-[(1R)-6-(2-ethylphenyl)-1,2,3,4-tetrahydroisoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid.
What is the SMILES notation for 3-[2-[(1S)-6-(2-ethylphenyl)-1,2,3,4-tetrahydroisoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid;3-[2-[(1R)-6-(2-ethylphenyl)-1,2,3,4-tetrahydroisoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid?
The canonical SMILES for 3-[2-[(1S)-6-(2-ethylphenyl)-1,2,3,4-tetrahydroisoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid;3-[2-[(1R)-6-(2-ethylphenyl)-1,2,3,4-tetrahydroisoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid is CCc1ccccc1-c1ccc2c(c1)CCN[C@@H]2CCc1cnccc1C(=O)O.CCc1ccccc1-c1ccc2c(c1)CCN[C@H]2CCc1cnccc1C(=O)O.
What is the InChIKey of 3-[2-[(1S)-6-(2-ethylphenyl)-1,2,3,4-tetrahydroisoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid;3-[2-[(1R)-6-(2-ethylphenyl)-1,2,3,4-tetrahydroisoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid?
The InChIKey is IWDRSOPFAHXVAF-STCDVQFJSA-N. The full InChI is InChI=1S/2C25H26N2O2/c2*1-2-17-5-3-4-6-21(17)18-7-9-22-19(15-18)11-14-27-24(22)10-8-20-16-26-13-12-23(20)25(28)29/h2*3-7,9,12-13,15-16,24,27H,2,8,10-11,14H2,1H3,(H,28,29)/t2*24-/m10/s1.
What are the key properties of 3-[2-[(1S)-6-(2-ethylphenyl)-1,2,3,4-tetrahydroisoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid;3-[2-[(1R)-6-(2-ethylphenyl)-1,2,3,4-tetrahydroisoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid?
3-[2-[(1S)-6-(2-ethylphenyl)-1,2,3,4-tetrahydroisoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid;3-[2-[(1R)-6-(2-ethylphenyl)-1,2,3,4-tetrahydroisoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid has a molecular weight of 772.99 g/mol, XLogP of 9.66, 12 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-ethylphenyl)-1,2,3,4-tetrahydroisoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid;3-[2-[(1R)-6-(2-ethylphenyl)-1,2,3,4-tetrahydroisoquinolin-1-yl]ethyl]pyridine-4-carboxylic acid is sourced from PubChem (CID 158823432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).