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

C28H37NO2 — CID 129195457

IUPAC2-[2-(2-cyclohexylethyl)-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(CCC2CCCCC2)C3)cc1
InChIInChI=1S/C28H37NO2/c1-19-9-11-23(12-10-19)28-21(3)26-18-29(15-13-22-7-5-4-6-8-22)16-14-24(26)20(2)25(28)17-27(30)31/h9-12,22H,4-8,13-18H2,1-3H3,(H,30,31)
InChIKeyISCJGHFPWKSAMI-UHFFFAOYSA-N
MW419.61 g/mol
LogP6.23
Rot. Bonds6

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

2-[2-(2-cyclohexylethyl)-5,8-dimethyl-7-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-6-yl]acetic acid (PubChem CID 129195457) has the molecular formula C28H37NO2 and a molecular weight of 419.61 g/mol. Its IUPAC name is 2-[2-(2-cyclohexylethyl)-5,8-dimethyl-7-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-6-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(2-cyclohexylethyl)-5,8-dimethyl-7-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-6-yl]acetic acid
PubChem CID129195457
Molecular FormulaC28H37NO2
Molecular Weight419.61 g/mol
Exact Mass419.28
IUPAC Name2-[2-(2-cyclohexylethyl)-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(CCC2CCCCC2)C3)cc1
InChIInChI=1S/C28H37NO2/c1-19-9-11-23(12-10-19)28-21(3)26-18-29(15-13-22-7-5-4-6-8-22)16-14-24(26)20(2)25(28)17-27(30)31/h9-12,22H,4-8,13-18H2,1-3H3,(H,30,31)
InChIKeyISCJGHFPWKSAMI-UHFFFAOYSA-N
XLogP6.23
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.61
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

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Related Compounds

2-Diphenylacetyl-1,2,3,4-tetrahydro-isoquinoline-3-carboxylic acid
CID 10429298
2-Diphenylacetyl-6-phenyl-1,2,3,4-tetrahydro-isoquinoline-3-carboxylic acid
CID 10433752
2-Diphenylacetyl-5-pentyl-1,2,3,4-tetrahydro-isoquinoline-3-carboxylic acid
CID 10455982
4-Methyl-2-[3-[1-(3-methylbutyl)-6-(trifluoromethyl)piperidin-2-yl]-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid
CID 25229643
4-Methyl-2-[3-[[3-methylbutyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid
CID 25266244
4-Methyl-2-{4'-trifluoromethyl-5-[6-trifluoromethyl-1-(4-trifluoromethyl-benzyl)-piperidin-2-yl]-biphenyl-3-yl}-pentanoic acid
CID 25268344
4-Methyl-2-[3-[1-methyl-6-(trifluoromethyl)piperidin-2-yl]-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid
CID 25269062
(alphaR)-alpha-Methyl-4'-(trifluoromethyl)-6-[(R)-alpha-(4-methylpiperidino)-4-fluorobenzyl]biphenyl-3-acetic acid
CID 53493001
2-[4-[3,3-Dimethyl-1-[4-(trifluoromethyl)piperidin-1-yl]butyl]-3-[4-(trifluoromethyl)phenyl]phenyl]acetic acid
CID 54768039
2-[4-[4-Methyl-1-[4-(trifluoromethyl)piperidin-1-yl]pentyl]-3-[4-(trifluoromethyl)phenyl]phenyl]acetic acid
CID 57390156
2-[4-[Cyclohexyl-[4-(trifluoromethyl)piperidin-1-yl]methyl]-3-[4-(trifluoromethyl)phenyl]phenyl]acetic acid
CID 57400608
2-[4-[2-Cyclohexyl-1-[4-(trifluoromethyl)piperidin-1-yl]ethyl]-3-[4-(trifluoromethyl)phenyl]phenyl]acetic acid
CID 57400609

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-cyclohexylethyl)-5,8-dimethyl-7-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-6-yl]acetic acid?
The IUPAC name of 2-[2-(2-cyclohexylethyl)-5,8-dimethyl-7-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-6-yl]acetic acid (CID 129195457) is 2-[2-(2-cyclohexylethyl)-5,8-dimethyl-7-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-6-yl]acetic acid.
What is the SMILES notation for 2-[2-(2-cyclohexylethyl)-5,8-dimethyl-7-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-6-yl]acetic acid?
The canonical SMILES for 2-[2-(2-cyclohexylethyl)-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(CCC2CCCCC2)C3)cc1.
What is the InChIKey of 2-[2-(2-cyclohexylethyl)-5,8-dimethyl-7-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-6-yl]acetic acid?
The InChIKey is ISCJGHFPWKSAMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37NO2/c1-19-9-11-23(12-10-19)28-21(3)26-18-29(15-13-22-7-5-4-6-8-22)16-14-24(26)20(2)25(28)17-27(30)31/h9-12,22H,4-8,13-18H2,1-3H3,(H,30,31).
What are the key properties of 2-[2-(2-cyclohexylethyl)-5,8-dimethyl-7-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-6-yl]acetic acid?
2-[2-(2-cyclohexylethyl)-5,8-dimethyl-7-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-6-yl]acetic acid has a molecular weight of 419.61 g/mol, XLogP of 6.23, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-cyclohexylethyl)-5,8-dimethyl-7-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-6-yl]acetic acid is sourced from PubChem (CID 129195457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).