2-[2-cyclopentyl-5,8-dimethyl-7-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-6-yl]acetic acid

C25H31NO2 — CID 129195416

IUPAC2-[2-cyclopentyl-5,8-dimethyl-7-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-6-yl]acetic acid
SMILESCc1ccc(-c2c(C)c3c(c(C)c2CC(=O)O)CCN(C2CCCC2)C3)cc1
InChIInChI=1S/C25H31NO2/c1-16-8-10-19(11-9-16)25-18(3)23-15-26(20-6-4-5-7-20)13-12-21(23)17(2)22(25)14-24(27)28/h8-11,20H,4-7,12-15H2,1-3H3,(H,27,28)
InChIKeyLHYDZTAICNHJRR-UHFFFAOYSA-N
MW377.53 g/mol
LogP5.21
Rot. Bonds4

About 2-[2-cyclopentyl-5,8-dimethyl-7-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-6-yl]acetic acid

2-[2-cyclopentyl-5,8-dimethyl-7-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-6-yl]acetic acid (PubChem CID 129195416) has the molecular formula C25H31NO2 and a molecular weight of 377.53 g/mol. Its IUPAC name is 2-[2-cyclopentyl-5,8-dimethyl-7-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-6-yl]acetic acid.

Molecular Properties

Compound Name2-[2-cyclopentyl-5,8-dimethyl-7-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-6-yl]acetic acid
PubChem CID129195416
Molecular FormulaC25H31NO2
Molecular Weight377.53 g/mol
Exact Mass377.24
IUPAC Name2-[2-cyclopentyl-5,8-dimethyl-7-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-6-yl]acetic acid
SMILESCc1ccc(-c2c(C)c3c(c(C)c2CC(=O)O)CCN(C2CCCC2)C3)cc1
InChIInChI=1S/C25H31NO2/c1-16-8-10-19(11-9-16)25-18(3)23-15-26(20-6-4-5-7-20)13-12-21(23)17(2)22(25)14-24(27)28/h8-11,20H,4-7,12-15H2,1-3H3,(H,27,28)
InChIKeyLHYDZTAICNHJRR-UHFFFAOYSA-N
XLogP5.21
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.53
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[2-cyclopentyl-5,8-dimethyl-7-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-6-yl]acetic acid?
The IUPAC name of 2-[2-cyclopentyl-5,8-dimethyl-7-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-6-yl]acetic acid (CID 129195416) is 2-[2-cyclopentyl-5,8-dimethyl-7-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-6-yl]acetic acid.
What is the SMILES notation for 2-[2-cyclopentyl-5,8-dimethyl-7-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-6-yl]acetic acid?
The canonical SMILES for 2-[2-cyclopentyl-5,8-dimethyl-7-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-6-yl]acetic acid is Cc1ccc(-c2c(C)c3c(c(C)c2CC(=O)O)CCN(C2CCCC2)C3)cc1.
What is the InChIKey of 2-[2-cyclopentyl-5,8-dimethyl-7-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-6-yl]acetic acid?
The InChIKey is LHYDZTAICNHJRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31NO2/c1-16-8-10-19(11-9-16)25-18(3)23-15-26(20-6-4-5-7-20)13-12-21(23)17(2)22(25)14-24(27)28/h8-11,20H,4-7,12-15H2,1-3H3,(H,27,28).
What are the key properties of 2-[2-cyclopentyl-5,8-dimethyl-7-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-6-yl]acetic acid?
2-[2-cyclopentyl-5,8-dimethyl-7-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-6-yl]acetic acid has a molecular weight of 377.53 g/mol, XLogP of 5.21, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-cyclopentyl-5,8-dimethyl-7-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-6-yl]acetic acid is sourced from PubChem (CID 129195416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).