methyl 1,6-dioxo-4,4a,5,7-tetrahydro-3H-isoquinoline-2-carboxylate

C11H13NO4 — CID 15309479

IUPACmethyl 1,6-dioxo-4,4a,5,7-tetrahydro-3H-isoquinoline-2-carboxylate
SMILESCOC(=O)N1CCC2CC(=O)CC=C2C1=O
InChIInChI=1S/C11H13NO4/c1-16-11(15)12-5-4-7-6-8(13)2-3-9(7)10(12)14/h3,7H,2,4-6H2,1H3
InChIKeyQMAIKXIVCISODI-UHFFFAOYSA-N
MW223.23 g/mol
LogP0.89
Rot. Bonds

About methyl 1,6-dioxo-4,4a,5,7-tetrahydro-3H-isoquinoline-2-carboxylate

methyl 1,6-dioxo-4,4a,5,7-tetrahydro-3H-isoquinoline-2-carboxylate (PubChem CID 15309479) has the molecular formula C11H13NO4 and a molecular weight of 223.23 g/mol. Its IUPAC name is methyl 1,6-dioxo-4,4a,5,7-tetrahydro-3H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Namemethyl 1,6-dioxo-4,4a,5,7-tetrahydro-3H-isoquinoline-2-carboxylate
PubChem CID15309479
Molecular FormulaC11H13NO4
Molecular Weight223.23 g/mol
Exact Mass223.08
IUPAC Namemethyl 1,6-dioxo-4,4a,5,7-tetrahydro-3H-isoquinoline-2-carboxylate
SMILESCOC(=O)N1CCC2CC(=O)CC=C2C1=O
InChIInChI=1S/C11H13NO4/c1-16-11(15)12-5-4-7-6-8(13)2-3-9(7)10(12)14/h3,7H,2,4-6H2,1H3
InChIKeyQMAIKXIVCISODI-UHFFFAOYSA-N
XLogP0.89
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.23
LogP ≤ 50.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 1,6-dioxo-4,4a,5,7-tetrahydro-3H-isoquinoline-2-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 methyl 1,6-dioxo-4,4a,5,7-tetrahydro-3H-isoquinoline-2-carboxylate?
The IUPAC name of methyl 1,6-dioxo-4,4a,5,7-tetrahydro-3H-isoquinoline-2-carboxylate (CID 15309479) is methyl 1,6-dioxo-4,4a,5,7-tetrahydro-3H-isoquinoline-2-carboxylate.
What is the SMILES notation for methyl 1,6-dioxo-4,4a,5,7-tetrahydro-3H-isoquinoline-2-carboxylate?
The canonical SMILES for methyl 1,6-dioxo-4,4a,5,7-tetrahydro-3H-isoquinoline-2-carboxylate is COC(=O)N1CCC2CC(=O)CC=C2C1=O.
What is the InChIKey of methyl 1,6-dioxo-4,4a,5,7-tetrahydro-3H-isoquinoline-2-carboxylate?
The InChIKey is QMAIKXIVCISODI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO4/c1-16-11(15)12-5-4-7-6-8(13)2-3-9(7)10(12)14/h3,7H,2,4-6H2,1H3.
What are the key properties of methyl 1,6-dioxo-4,4a,5,7-tetrahydro-3H-isoquinoline-2-carboxylate?
methyl 1,6-dioxo-4,4a,5,7-tetrahydro-3H-isoquinoline-2-carboxylate has a molecular weight of 223.23 g/mol, XLogP of 0.89, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1,6-dioxo-4,4a,5,7-tetrahydro-3H-isoquinoline-2-carboxylate is sourced from PubChem (CID 15309479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).