ethane;ethyl 2-[5,7,8-trimethyl-2-(2-methylpropyl)-3-oxo-1,4-dihydroisoquinolin-6-yl]acetate

C22H35NO3 — CID 145321519

IUPACethane;ethyl 2-[5,7,8-trimethyl-2-(2-methylpropyl)-3-oxo-1,4-dihydroisoquinolin-6-yl]acetate
SMILESCC.CCOC(=O)Cc1c(C)c(C)c2c(c1C)CC(=O)N(CC(C)C)C2
InChIInChI=1S/C20H29NO3.C2H6/c1-7-24-20(23)9-16-13(4)14(5)18-11-21(10-12(2)3)19(22)8-17(18)15(16)6;1-2/h12H,7-11H2,1-6H3;1-2H3
InChIKeySUHQJSMENRMMDH-UHFFFAOYSA-N
MW361.53 g/mol
LogP4.28
Rot. Bonds5

About ethane;ethyl 2-[5,7,8-trimethyl-2-(2-methylpropyl)-3-oxo-1,4-dihydroisoquinolin-6-yl]acetate

ethane;ethyl 2-[5,7,8-trimethyl-2-(2-methylpropyl)-3-oxo-1,4-dihydroisoquinolin-6-yl]acetate (PubChem CID 145321519) has the molecular formula C22H35NO3 and a molecular weight of 361.53 g/mol. Its IUPAC name is ethane;ethyl 2-[5,7,8-trimethyl-2-(2-methylpropyl)-3-oxo-1,4-dihydroisoquinolin-6-yl]acetate.

Molecular Properties

Compound Nameethane;ethyl 2-[5,7,8-trimethyl-2-(2-methylpropyl)-3-oxo-1,4-dihydroisoquinolin-6-yl]acetate
PubChem CID145321519
Molecular FormulaC22H35NO3
Molecular Weight361.53 g/mol
Exact Mass361.26
IUPAC Nameethane;ethyl 2-[5,7,8-trimethyl-2-(2-methylpropyl)-3-oxo-1,4-dihydroisoquinolin-6-yl]acetate
SMILESCC.CCOC(=O)Cc1c(C)c(C)c2c(c1C)CC(=O)N(CC(C)C)C2
InChIInChI=1S/C20H29NO3.C2H6/c1-7-24-20(23)9-16-13(4)14(5)18-11-21(10-12(2)3)19(22)8-17(18)15(16)6;1-2/h12H,7-11H2,1-6H3;1-2H3
InChIKeySUHQJSMENRMMDH-UHFFFAOYSA-N
XLogP4.28
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.53
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze ethane;ethyl 2-[5,7,8-trimethyl-2-(2-methylpropyl)-3-oxo-1,4-dihydroisoquinolin-6-yl]acetate with MolForge

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Related Compounds

ethyl 2-(2,3,5,6-tetramethylphenyl)acetate
CID 82552065
ethyl 2-[2-(3-fluorophenyl)-7-iodosulfanyl-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]acetate
CID 129195559
1,4,7,10-tetrakis(2-methylpropyl)-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone
CID 146611403
ethyl 4-(4-ethyl-2,5-dioxopiperazin-1-yl)-3-hydroxybutanoate
CID 82778065
ethyl 4-amino-1-(2-methylpropyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 11172172
ethyl 2-(5-oxo-1-propan-2-yl-4H-pyrazol-3-yl)acetate
CID 14458249
ethyl 2-[1-(2,2-difluoroethyl)-3,5-dimethylpyrazol-4-yl]acetate
CID 155103483
ethyl 2-[2-formyl-4,7-dimethyl-6-(4-methylphenyl)-1,3-dihydroisoindol-5-yl]acetate
CID 134332465
ethyl (2S)-2-[2-(cyclohexylmethyl)-5,8-dimethyl-3-oxo-7-trimethylsilyl-1,4-dihydroisoquinolin-6-yl]-2-hydroxyacetate
CID 140946941
ethyl 2-[2-cyclohexyl-7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5,8-dimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]acetate
CID 129194958
2-hydroxyethyl 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate
CID 55563465
ethyl 2-[3-(2-methylpropyl)-2,4,5-trioxoimidazolidin-1-yl]acetate
CID 15096137

Frequently Asked Questions

What is the IUPAC name of ethane;ethyl 2-[5,7,8-trimethyl-2-(2-methylpropyl)-3-oxo-1,4-dihydroisoquinolin-6-yl]acetate?
The IUPAC name of ethane;ethyl 2-[5,7,8-trimethyl-2-(2-methylpropyl)-3-oxo-1,4-dihydroisoquinolin-6-yl]acetate (CID 145321519) is ethane;ethyl 2-[5,7,8-trimethyl-2-(2-methylpropyl)-3-oxo-1,4-dihydroisoquinolin-6-yl]acetate.
What is the SMILES notation for ethane;ethyl 2-[5,7,8-trimethyl-2-(2-methylpropyl)-3-oxo-1,4-dihydroisoquinolin-6-yl]acetate?
The canonical SMILES for ethane;ethyl 2-[5,7,8-trimethyl-2-(2-methylpropyl)-3-oxo-1,4-dihydroisoquinolin-6-yl]acetate is CC.CCOC(=O)Cc1c(C)c(C)c2c(c1C)CC(=O)N(CC(C)C)C2.
What is the InChIKey of ethane;ethyl 2-[5,7,8-trimethyl-2-(2-methylpropyl)-3-oxo-1,4-dihydroisoquinolin-6-yl]acetate?
The InChIKey is SUHQJSMENRMMDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO3.C2H6/c1-7-24-20(23)9-16-13(4)14(5)18-11-21(10-12(2)3)19(22)8-17(18)15(16)6;1-2/h12H,7-11H2,1-6H3;1-2H3.
What are the key properties of ethane;ethyl 2-[5,7,8-trimethyl-2-(2-methylpropyl)-3-oxo-1,4-dihydroisoquinolin-6-yl]acetate?
ethane;ethyl 2-[5,7,8-trimethyl-2-(2-methylpropyl)-3-oxo-1,4-dihydroisoquinolin-6-yl]acetate has a molecular weight of 361.53 g/mol, XLogP of 4.28, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethyl 2-[5,7,8-trimethyl-2-(2-methylpropyl)-3-oxo-1,4-dihydroisoquinolin-6-yl]acetate is sourced from PubChem (CID 145321519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).