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

C24H35NO3 — CID 129194994

IUPACethyl 2-[2-(2,2-dimethylcyclohexyl)-5,7,8-trimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]acetate
SMILESCCOC(=O)Cc1c(C)c(C)c2c(c1C)CC(=O)N(C1CCCCC1(C)C)C2
InChIInChI=1S/C24H35NO3/c1-7-28-23(27)13-18-15(2)16(3)20-14-25(22(26)12-19(20)17(18)4)21-10-8-9-11-24(21,5)6/h21H,7-14H2,1-6H3
InChIKeyRPGVMNUVMGLPCZ-UHFFFAOYSA-N
MW385.55 g/mol
LogP4.57
Rot. Bonds4

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

ethyl 2-[2-(2,2-dimethylcyclohexyl)-5,7,8-trimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]acetate (PubChem CID 129194994) has the molecular formula C24H35NO3 and a molecular weight of 385.55 g/mol. Its IUPAC name is ethyl 2-[2-(2,2-dimethylcyclohexyl)-5,7,8-trimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-(2,2-dimethylcyclohexyl)-5,7,8-trimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]acetate
PubChem CID129194994
Molecular FormulaC24H35NO3
Molecular Weight385.55 g/mol
Exact Mass385.26
IUPAC Nameethyl 2-[2-(2,2-dimethylcyclohexyl)-5,7,8-trimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]acetate
SMILESCCOC(=O)Cc1c(C)c(C)c2c(c1C)CC(=O)N(C1CCCCC1(C)C)C2
InChIInChI=1S/C24H35NO3/c1-7-28-23(27)13-18-15(2)16(3)20-14-25(22(26)12-19(20)17(18)4)21-10-8-9-11-24(21,5)6/h21H,7-14H2,1-6H3
InChIKeyRPGVMNUVMGLPCZ-UHFFFAOYSA-N
XLogP4.57
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.55
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(2,2-dimethylcyclohexyl)-5,7,8-trimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]acetate?
The IUPAC name of ethyl 2-[2-(2,2-dimethylcyclohexyl)-5,7,8-trimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]acetate (CID 129194994) is ethyl 2-[2-(2,2-dimethylcyclohexyl)-5,7,8-trimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]acetate.
What is the SMILES notation for ethyl 2-[2-(2,2-dimethylcyclohexyl)-5,7,8-trimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]acetate?
The canonical SMILES for ethyl 2-[2-(2,2-dimethylcyclohexyl)-5,7,8-trimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]acetate is CCOC(=O)Cc1c(C)c(C)c2c(c1C)CC(=O)N(C1CCCCC1(C)C)C2.
What is the InChIKey of ethyl 2-[2-(2,2-dimethylcyclohexyl)-5,7,8-trimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]acetate?
The InChIKey is RPGVMNUVMGLPCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35NO3/c1-7-28-23(27)13-18-15(2)16(3)20-14-25(22(26)12-19(20)17(18)4)21-10-8-9-11-24(21,5)6/h21H,7-14H2,1-6H3.
What are the key properties of ethyl 2-[2-(2,2-dimethylcyclohexyl)-5,7,8-trimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]acetate?
ethyl 2-[2-(2,2-dimethylcyclohexyl)-5,7,8-trimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]acetate has a molecular weight of 385.55 g/mol, XLogP of 4.57, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(2,2-dimethylcyclohexyl)-5,7,8-trimethyl-3-oxo-1,4-dihydroisoquinolin-6-yl]acetate is sourced from PubChem (CID 129194994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).