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

C36H50FNO4 — CID 129194751

IUPACethyl (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
SMILESCCOC(=O)[C@@H](OC(C)(C)C)c1c(C)c2c(c(C)c1-c1cc(F)c3c(c1C)CCCO3)CN(CC1CCCCC1)CC2
InChIInChI=1S/C36H50FNO4/c1-8-40-35(39)34(42-36(5,6)7)32-23(3)26-16-17-38(20-25-13-10-9-11-14-25)21-29(26)24(4)31(32)28-19-30(37)33-27(22(28)2)15-12-18-41-33/h19,25,34H,8-18,20-21H2,1-7H3/t34-/m0/s1
InChIKeyBPRROGRWHBWSFD-UMSFTDKQSA-N
MW579.80 g/mol
LogP8.10
Rot. Bonds7

About 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

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 (PubChem CID 129194751) has the molecular formula C36H50FNO4 and a molecular weight of 579.80 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl (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
PubChem CID129194751
Molecular FormulaC36H50FNO4
Molecular Weight579.80 g/mol
Exact Mass579.37
IUPAC Nameethyl (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
SMILESCCOC(=O)[C@@H](OC(C)(C)C)c1c(C)c2c(c(C)c1-c1cc(F)c3c(c1C)CCCO3)CN(CC1CCCCC1)CC2
InChIInChI=1S/C36H50FNO4/c1-8-40-35(39)34(42-36(5,6)7)32-23(3)26-16-17-38(20-25-13-10-9-11-14-25)21-29(26)24(4)31(32)28-19-30(37)33-27(22(28)2)15-12-18-41-33/h19,25,34H,8-18,20-21H2,1-7H3/t34-/m0/s1
InChIKeyBPRROGRWHBWSFD-UMSFTDKQSA-N
XLogP8.10
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.80
LogP ≤ 58.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

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
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
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
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
5-[2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,4,7-trimethyl-1,3-dihydroisoindole-2-carboxylic acid
CID 155045609
(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-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-[1-(3-fluoro-2-methylphenyl)ethenyl]-5,8-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 145321575
(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
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
(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)[C@@H](OC(C)(C)C)c1c(C)c2c(c(C)c1-c1cc(F)c3c(c1C)CCCO3)CN(CC1CCCCC1)CC2.
What is the InChIKey of 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?
The InChIKey is BPRROGRWHBWSFD-UMSFTDKQSA-N. The full InChI is InChI=1S/C36H50FNO4/c1-8-40-35(39)34(42-36(5,6)7)32-23(3)26-16-17-38(20-25-13-10-9-11-14-25)21-29(26)24(4)31(32)28-19-30(37)33-27(22(28)2)15-12-18-41-33/h19,25,34H,8-18,20-21H2,1-7H3/t34-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 579.80 g/mol, XLogP of 8.10, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 129194751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).