ethyl 7-methyl-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carboxylate

C13H17NO3 — CID 66490176

IUPACethyl 7-methyl-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carboxylate
SMILESCCOC(=O)c1c2c(c[nH]c1=O)CC(C)CC2
InChIInChI=1S/C13H17NO3/c1-3-17-13(16)11-10-5-4-8(2)6-9(10)7-14-12(11)15/h7-8H,3-6H2,1-2H3,(H,14,15)
InChIKeyTVMNFDXDOORZAO-UHFFFAOYSA-N
MW235.28 g/mol
LogP1.68
Rot. Bonds2

About ethyl 7-methyl-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carboxylate

ethyl 7-methyl-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carboxylate (PubChem CID 66490176) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is ethyl 7-methyl-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carboxylate.

Molecular Properties

Compound Nameethyl 7-methyl-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carboxylate
PubChem CID66490176
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Nameethyl 7-methyl-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carboxylate
SMILESCCOC(=O)c1c2c(c[nH]c1=O)CC(C)CC2
InChIInChI=1S/C13H17NO3/c1-3-17-13(16)11-10-5-4-8(2)6-9(10)7-14-12(11)15/h7-8H,3-6H2,1-2H3,(H,14,15)
InChIKeyTVMNFDXDOORZAO-UHFFFAOYSA-N
XLogP1.68
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze ethyl 7-methyl-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 7-methyl-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carboxylate?
The IUPAC name of ethyl 7-methyl-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carboxylate (CID 66490176) is ethyl 7-methyl-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carboxylate.
What is the SMILES notation for ethyl 7-methyl-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carboxylate?
The canonical SMILES for ethyl 7-methyl-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carboxylate is CCOC(=O)c1c2c(c[nH]c1=O)CC(C)CC2.
What is the InChIKey of ethyl 7-methyl-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carboxylate?
The InChIKey is TVMNFDXDOORZAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c1-3-17-13(16)11-10-5-4-8(2)6-9(10)7-14-12(11)15/h7-8H,3-6H2,1-2H3,(H,14,15).
What are the key properties of ethyl 7-methyl-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carboxylate?
ethyl 7-methyl-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carboxylate has a molecular weight of 235.28 g/mol, XLogP of 1.68, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-methyl-3-oxo-5,6,7,8-tetrahydro-2H-isoquinoline-4-carboxylate is sourced from PubChem (CID 66490176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).