ethyl 2-(2-cyclohexyl-7-ethyl-4,4,5,8-tetramethyl-3-oxo-1H-isoquinolin-6-yl)acetate

C25H37NO3 — CID 129195588

IUPACethyl 2-(2-cyclohexyl-7-ethyl-4,4,5,8-tetramethyl-3-oxo-1H-isoquinolin-6-yl)acetate
SMILESCCOC(=O)Cc1c(C)c2c(c(C)c1CC)CN(C1CCCCC1)C(=O)C2(C)C
InChIInChI=1S/C25H37NO3/c1-7-19-16(3)21-15-26(18-12-10-9-11-13-18)24(28)25(5,6)23(21)17(4)20(19)14-22(27)29-8-2/h18H,7-15H2,1-6H3
InChIKeyIZZAWCIJVDEKBH-UHFFFAOYSA-N
MW399.58 g/mol
LogP4.92
Rot. Bonds5

About ethyl 2-(2-cyclohexyl-7-ethyl-4,4,5,8-tetramethyl-3-oxo-1H-isoquinolin-6-yl)acetate

ethyl 2-(2-cyclohexyl-7-ethyl-4,4,5,8-tetramethyl-3-oxo-1H-isoquinolin-6-yl)acetate (PubChem CID 129195588) has the molecular formula C25H37NO3 and a molecular weight of 399.58 g/mol. Its IUPAC name is ethyl 2-(2-cyclohexyl-7-ethyl-4,4,5,8-tetramethyl-3-oxo-1H-isoquinolin-6-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(2-cyclohexyl-7-ethyl-4,4,5,8-tetramethyl-3-oxo-1H-isoquinolin-6-yl)acetate
PubChem CID129195588
Molecular FormulaC25H37NO3
Molecular Weight399.58 g/mol
Exact Mass399.28
IUPAC Nameethyl 2-(2-cyclohexyl-7-ethyl-4,4,5,8-tetramethyl-3-oxo-1H-isoquinolin-6-yl)acetate
SMILESCCOC(=O)Cc1c(C)c2c(c(C)c1CC)CN(C1CCCCC1)C(=O)C2(C)C
InChIInChI=1S/C25H37NO3/c1-7-19-16(3)21-15-26(18-12-10-9-11-13-18)24(28)25(5,6)23(21)17(4)20(19)14-22(27)29-8-2/h18H,7-15H2,1-6H3
InChIKeyIZZAWCIJVDEKBH-UHFFFAOYSA-N
XLogP4.92
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.58
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze ethyl 2-(2-cyclohexyl-7-ethyl-4,4,5,8-tetramethyl-3-oxo-1H-isoquinolin-6-yl)acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-cyclohexyl-7-ethyl-4,4,5,8-tetramethyl-3-oxo-1H-isoquinolin-6-yl)acetate?
The IUPAC name of ethyl 2-(2-cyclohexyl-7-ethyl-4,4,5,8-tetramethyl-3-oxo-1H-isoquinolin-6-yl)acetate (CID 129195588) is ethyl 2-(2-cyclohexyl-7-ethyl-4,4,5,8-tetramethyl-3-oxo-1H-isoquinolin-6-yl)acetate.
What is the SMILES notation for ethyl 2-(2-cyclohexyl-7-ethyl-4,4,5,8-tetramethyl-3-oxo-1H-isoquinolin-6-yl)acetate?
The canonical SMILES for ethyl 2-(2-cyclohexyl-7-ethyl-4,4,5,8-tetramethyl-3-oxo-1H-isoquinolin-6-yl)acetate is CCOC(=O)Cc1c(C)c2c(c(C)c1CC)CN(C1CCCCC1)C(=O)C2(C)C.
What is the InChIKey of ethyl 2-(2-cyclohexyl-7-ethyl-4,4,5,8-tetramethyl-3-oxo-1H-isoquinolin-6-yl)acetate?
The InChIKey is IZZAWCIJVDEKBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37NO3/c1-7-19-16(3)21-15-26(18-12-10-9-11-13-18)24(28)25(5,6)23(21)17(4)20(19)14-22(27)29-8-2/h18H,7-15H2,1-6H3.
What are the key properties of ethyl 2-(2-cyclohexyl-7-ethyl-4,4,5,8-tetramethyl-3-oxo-1H-isoquinolin-6-yl)acetate?
ethyl 2-(2-cyclohexyl-7-ethyl-4,4,5,8-tetramethyl-3-oxo-1H-isoquinolin-6-yl)acetate has a molecular weight of 399.58 g/mol, XLogP of 4.92, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-cyclohexyl-7-ethyl-4,4,5,8-tetramethyl-3-oxo-1H-isoquinolin-6-yl)acetate is sourced from PubChem (CID 129195588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).