2-[7-(4-chlorophenyl)-2-cyclohexyl-5,8-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C29H38ClNO3 — CID 135379815

IUPAC2-[7-(4-chlorophenyl)-2-cyclohexyl-5,8-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1c2c(c(C)c(C(OC(C)(C)C)C(=O)O)c1-c1ccc(Cl)cc1)CCN(C1CCCCC1)C2
InChIInChI=1S/C29H38ClNO3/c1-18-23-15-16-31(22-9-7-6-8-10-22)17-24(23)19(2)25(20-11-13-21(30)14-12-20)26(18)27(28(32)33)34-29(3,4)5/h11-14,22,27H,6-10,15-17H2,1-5H3,(H,32,33)
InChIKeySKIBNPFRMPMNLR-UHFFFAOYSA-N
MW484.08 g/mol
LogP7.26
Rot. Bonds5

About 2-[7-(4-chlorophenyl)-2-cyclohexyl-5,8-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

2-[7-(4-chlorophenyl)-2-cyclohexyl-5,8-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 135379815) has the molecular formula C29H38ClNO3 and a molecular weight of 484.08 g/mol. Its IUPAC name is 2-[7-(4-chlorophenyl)-2-cyclohexyl-5,8-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name2-[7-(4-chlorophenyl)-2-cyclohexyl-5,8-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID135379815
Molecular FormulaC29H38ClNO3
Molecular Weight484.08 g/mol
Exact Mass483.25
IUPAC Name2-[7-(4-chlorophenyl)-2-cyclohexyl-5,8-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1c2c(c(C)c(C(OC(C)(C)C)C(=O)O)c1-c1ccc(Cl)cc1)CCN(C1CCCCC1)C2
InChIInChI=1S/C29H38ClNO3/c1-18-23-15-16-31(22-9-7-6-8-10-22)17-24(23)19(2)25(20-11-13-21(30)14-12-20)26(18)27(28(32)33)34-29(3,4)5/h11-14,22,27H,6-10,15-17H2,1-5H3,(H,32,33)
InChIKeySKIBNPFRMPMNLR-UHFFFAOYSA-N
XLogP7.26
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.08
LogP ≤ 57.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

2-[2-cycloheptyl-5,8-dimethyl-7-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 135379587
(2S)-2-[2-cycloheptyl-5,8-dimethyl-7-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 129194728
2-[2-cyclopentyl-5,8-dimethyl-7-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 135379287
(2S)-2-[5,8-dimethyl-7-(4-methylphenyl)-2-(1,2,3,4-tetrahydronaphthalen-2-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 129187825
2-[2-(2-cyclohexylacetyl)-5,8-dimethyl-6-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 135379508
2-[2-(2-bicyclo[2.2.1]heptanyl)-5,8-dimethyl-7-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 135379503
(2S)-2-[2-(2-cyclohexylacetyl)-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 118648399
2-[2-(4-chlorobenzoyl)-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 135310507
(2S)-2-[5,8-dimethyl-7-(4-methylphenyl)-2-piperidin-1-ylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 129187754
2-[4,7-dimethyl-6-(4-methylphenyl)-2-(2-oxo-2-piperidin-1-ylacetyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 118648409
(2S)-2-[2-(cyclohexylmethylcarbamoyl)-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 118648581
(2S)-2-[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 118656448

Frequently Asked Questions

What is the IUPAC name of 2-[7-(4-chlorophenyl)-2-cyclohexyl-5,8-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of 2-[7-(4-chlorophenyl)-2-cyclohexyl-5,8-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 135379815) is 2-[7-(4-chlorophenyl)-2-cyclohexyl-5,8-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for 2-[7-(4-chlorophenyl)-2-cyclohexyl-5,8-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for 2-[7-(4-chlorophenyl)-2-cyclohexyl-5,8-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1c2c(c(C)c(C(OC(C)(C)C)C(=O)O)c1-c1ccc(Cl)cc1)CCN(C1CCCCC1)C2.
What is the InChIKey of 2-[7-(4-chlorophenyl)-2-cyclohexyl-5,8-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is SKIBNPFRMPMNLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38ClNO3/c1-18-23-15-16-31(22-9-7-6-8-10-22)17-24(23)19(2)25(20-11-13-21(30)14-12-20)26(18)27(28(32)33)34-29(3,4)5/h11-14,22,27H,6-10,15-17H2,1-5H3,(H,32,33).
What are the key properties of 2-[7-(4-chlorophenyl)-2-cyclohexyl-5,8-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
2-[7-(4-chlorophenyl)-2-cyclohexyl-5,8-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 484.08 g/mol, XLogP of 7.26, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(4-chlorophenyl)-2-cyclohexyl-5,8-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 135379815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).