ethyl 4-(6,7-dimethyl-1,2,3,4-tetrahydroisoquinolin-1-yl)-3-oxobutanoate

C17H23NO3 — CID 58049364

IUPACethyl 4-(6,7-dimethyl-1,2,3,4-tetrahydroisoquinolin-1-yl)-3-oxobutanoate
SMILESCCOC(=O)CC(=O)CC1NCCc2cc(C)c(C)cc21
InChIInChI=1S/C17H23NO3/c1-4-21-17(20)10-14(19)9-16-15-8-12(3)11(2)7-13(15)5-6-18-16/h7-8,16,18H,4-6,9-10H2,1-3H3
InChIKeyHQSNXZPJFXJFAK-UHFFFAOYSA-N
MW289.38 g/mol
LogP2.40
Rot. Bonds5

About ethyl 4-(6,7-dimethyl-1,2,3,4-tetrahydroisoquinolin-1-yl)-3-oxobutanoate

ethyl 4-(6,7-dimethyl-1,2,3,4-tetrahydroisoquinolin-1-yl)-3-oxobutanoate (PubChem CID 58049364) has the molecular formula C17H23NO3 and a molecular weight of 289.38 g/mol. Its IUPAC name is ethyl 4-(6,7-dimethyl-1,2,3,4-tetrahydroisoquinolin-1-yl)-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-(6,7-dimethyl-1,2,3,4-tetrahydroisoquinolin-1-yl)-3-oxobutanoate
PubChem CID58049364
Molecular FormulaC17H23NO3
Molecular Weight289.38 g/mol
Exact Mass289.17
IUPAC Nameethyl 4-(6,7-dimethyl-1,2,3,4-tetrahydroisoquinolin-1-yl)-3-oxobutanoate
SMILESCCOC(=O)CC(=O)CC1NCCc2cc(C)c(C)cc21
InChIInChI=1S/C17H23NO3/c1-4-21-17(20)10-14(19)9-16-15-8-12(3)11(2)7-13(15)5-6-18-16/h7-8,16,18H,4-6,9-10H2,1-3H3
InChIKeyHQSNXZPJFXJFAK-UHFFFAOYSA-N
XLogP2.40
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze ethyl 4-(6,7-dimethyl-1,2,3,4-tetrahydroisoquinolin-1-yl)-3-oxobutanoate 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 4-(6,7-dimethyl-1,2,3,4-tetrahydroisoquinolin-1-yl)-3-oxobutanoate?
The IUPAC name of ethyl 4-(6,7-dimethyl-1,2,3,4-tetrahydroisoquinolin-1-yl)-3-oxobutanoate (CID 58049364) is ethyl 4-(6,7-dimethyl-1,2,3,4-tetrahydroisoquinolin-1-yl)-3-oxobutanoate.
What is the SMILES notation for ethyl 4-(6,7-dimethyl-1,2,3,4-tetrahydroisoquinolin-1-yl)-3-oxobutanoate?
The canonical SMILES for ethyl 4-(6,7-dimethyl-1,2,3,4-tetrahydroisoquinolin-1-yl)-3-oxobutanoate is CCOC(=O)CC(=O)CC1NCCc2cc(C)c(C)cc21.
What is the InChIKey of ethyl 4-(6,7-dimethyl-1,2,3,4-tetrahydroisoquinolin-1-yl)-3-oxobutanoate?
The InChIKey is HQSNXZPJFXJFAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO3/c1-4-21-17(20)10-14(19)9-16-15-8-12(3)11(2)7-13(15)5-6-18-16/h7-8,16,18H,4-6,9-10H2,1-3H3.
What are the key properties of ethyl 4-(6,7-dimethyl-1,2,3,4-tetrahydroisoquinolin-1-yl)-3-oxobutanoate?
ethyl 4-(6,7-dimethyl-1,2,3,4-tetrahydroisoquinolin-1-yl)-3-oxobutanoate has a molecular weight of 289.38 g/mol, XLogP of 2.40, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(6,7-dimethyl-1,2,3,4-tetrahydroisoquinolin-1-yl)-3-oxobutanoate is sourced from PubChem (CID 58049364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).