2-[2-(cyclohexanecarbonyl)-7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5,8-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C34H44FNO5 — CID 129187662

IUPAC2-[2-(cyclohexanecarbonyl)-7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5,8-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1c(-c2c(C)c3c(c(C)c2C(OC(C)(C)C)C(=O)O)CCN(C(=O)C2CCCCC2)C3)cc(F)c2c1CCCO2
InChIInChI=1S/C34H44FNO5/c1-19-24-13-10-16-40-30(24)27(35)17-25(19)28-21(3)26-18-36(32(37)22-11-8-7-9-12-22)15-14-23(26)20(2)29(28)31(33(38)39)41-34(4,5)6/h17,22,31H,7-16,18H2,1-6H3,(H,38,39)
InChIKeyQNSDLGWAYCSAPL-UHFFFAOYSA-N
MW565.73 g/mol
LogP7.15
Rot. Bonds5

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

2-[2-(cyclohexanecarbonyl)-7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5,8-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 129187662) has the molecular formula C34H44FNO5 and a molecular weight of 565.73 g/mol. Its IUPAC name is 2-[2-(cyclohexanecarbonyl)-7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5,8-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name2-[2-(cyclohexanecarbonyl)-7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5,8-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID129187662
Molecular FormulaC34H44FNO5
Molecular Weight565.73 g/mol
Exact Mass565.32
IUPAC Name2-[2-(cyclohexanecarbonyl)-7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5,8-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1c(-c2c(C)c3c(c(C)c2C(OC(C)(C)C)C(=O)O)CCN(C(=O)C2CCCCC2)C3)cc(F)c2c1CCCO2
InChIInChI=1S/C34H44FNO5/c1-19-24-13-10-16-40-30(24)27(35)17-25(19)28-21(3)26-18-36(32(37)22-11-8-7-9-12-22)15-14-23(26)20(2)29(28)31(33(38)39)41-34(4,5)6/h17,22,31H,7-16,18H2,1-6H3,(H,38,39)
InChIKeyQNSDLGWAYCSAPL-UHFFFAOYSA-N
XLogP7.15
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.73
LogP ≤ 57.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Launch Full Analysis

Related Compounds

(2R)-2-[2-(cyclohexylmethyl)-7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5,8-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 129187899
(2R)-2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5,8-dimethyl-2-[4-(trifluoromethyl)benzoyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 129187711
(2R)-2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5,8-dimethyl-2-(1-methylpiperidin-4-yl)-3-oxo-1,4-dihydroisoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 129187752
(2S)-2-[2-(5-chloro-2-methylbenzoyl)-6-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-4,7-dimethyl-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 118656296
(2S)-2-[2-(3-fluorobenzoyl)-6-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-4,7-dimethyl-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 118656311
(2S)-2-[6-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-4,7-dimethyl-2-(3-methylbenzoyl)-1,3-dihydroisoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 118656283
ethyl (2S)-2-[2-(cyclohexylmethyl)-7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5,8-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
CID 129194751
2-[2-(3,3-dimethylcyclohexyl)-7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 129187677
(2R)-2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5,8-dimethyl-2-(2-nitrophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 129187639
ethyl (2S)-2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5,8-dimethyl-2-[1-[4-(trifluoromethyl)phenyl]ethenyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
CID 129195511
ethyl (2S)-2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5,8-dimethyl-2-(3-propan-2-yloxybenzoyl)-3,4-dihydro-1H-isoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
CID 140946983
ethyl (2S)-2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5,8-dimethyl-2-(oxan-4-yl)-3-oxo-1,4-dihydroisoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
CID 129194912

Frequently Asked Questions

What is the IUPAC name of 2-[2-(cyclohexanecarbonyl)-7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5,8-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of 2-[2-(cyclohexanecarbonyl)-7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5,8-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 129187662) is 2-[2-(cyclohexanecarbonyl)-7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-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-[2-(cyclohexanecarbonyl)-7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5,8-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for 2-[2-(cyclohexanecarbonyl)-7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5,8-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1c(-c2c(C)c3c(c(C)c2C(OC(C)(C)C)C(=O)O)CCN(C(=O)C2CCCCC2)C3)cc(F)c2c1CCCO2.
What is the InChIKey of 2-[2-(cyclohexanecarbonyl)-7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5,8-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is QNSDLGWAYCSAPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H44FNO5/c1-19-24-13-10-16-40-30(24)27(35)17-25(19)28-21(3)26-18-36(32(37)22-11-8-7-9-12-22)15-14-23(26)20(2)29(28)31(33(38)39)41-34(4,5)6/h17,22,31H,7-16,18H2,1-6H3,(H,38,39).
What are the key properties of 2-[2-(cyclohexanecarbonyl)-7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5,8-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
2-[2-(cyclohexanecarbonyl)-7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5,8-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 565.73 g/mol, XLogP of 7.15, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(cyclohexanecarbonyl)-7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5,8-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 129187662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).