methyl 7-methoxy-1-oxo-3,4-dihydro-2H-isoquinoline-5-carboxylate

C12H13NO4 — CID 66973477

IUPACmethyl 7-methoxy-1-oxo-3,4-dihydro-2H-isoquinoline-5-carboxylate
SMILESCOC(=O)c1cc(OC)cc2c1CCNC2=O
InChIInChI=1S/C12H13NO4/c1-16-7-5-9-8(3-4-13-11(9)14)10(6-7)12(15)17-2/h5-6H,3-4H2,1-2H3,(H,13,14)
InChIKeyRFJOIBUYFJJIQD-UHFFFAOYSA-N
MW235.24 g/mol
LogP0.77
Rot. Bonds2

About methyl 7-methoxy-1-oxo-3,4-dihydro-2H-isoquinoline-5-carboxylate

methyl 7-methoxy-1-oxo-3,4-dihydro-2H-isoquinoline-5-carboxylate (PubChem CID 66973477) has the molecular formula C12H13NO4 and a molecular weight of 235.24 g/mol. Its IUPAC name is methyl 7-methoxy-1-oxo-3,4-dihydro-2H-isoquinoline-5-carboxylate.

Molecular Properties

Compound Namemethyl 7-methoxy-1-oxo-3,4-dihydro-2H-isoquinoline-5-carboxylate
PubChem CID66973477
Molecular FormulaC12H13NO4
Molecular Weight235.24 g/mol
Exact Mass235.08
IUPAC Namemethyl 7-methoxy-1-oxo-3,4-dihydro-2H-isoquinoline-5-carboxylate
SMILESCOC(=O)c1cc(OC)cc2c1CCNC2=O
InChIInChI=1S/C12H13NO4/c1-16-7-5-9-8(3-4-13-11(9)14)10(6-7)12(15)17-2/h5-6H,3-4H2,1-2H3,(H,13,14)
InChIKeyRFJOIBUYFJJIQD-UHFFFAOYSA-N
XLogP0.77
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 7-methoxy-1-oxo-3,4-dihydro-2H-isoquinoline-5-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 7-methoxy-1-oxo-3,4-dihydro-2H-isoquinoline-5-carboxylate?
The IUPAC name of methyl 7-methoxy-1-oxo-3,4-dihydro-2H-isoquinoline-5-carboxylate (CID 66973477) is methyl 7-methoxy-1-oxo-3,4-dihydro-2H-isoquinoline-5-carboxylate.
What is the SMILES notation for methyl 7-methoxy-1-oxo-3,4-dihydro-2H-isoquinoline-5-carboxylate?
The canonical SMILES for methyl 7-methoxy-1-oxo-3,4-dihydro-2H-isoquinoline-5-carboxylate is COC(=O)c1cc(OC)cc2c1CCNC2=O.
What is the InChIKey of methyl 7-methoxy-1-oxo-3,4-dihydro-2H-isoquinoline-5-carboxylate?
The InChIKey is RFJOIBUYFJJIQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO4/c1-16-7-5-9-8(3-4-13-11(9)14)10(6-7)12(15)17-2/h5-6H,3-4H2,1-2H3,(H,13,14).
What are the key properties of methyl 7-methoxy-1-oxo-3,4-dihydro-2H-isoquinoline-5-carboxylate?
methyl 7-methoxy-1-oxo-3,4-dihydro-2H-isoquinoline-5-carboxylate has a molecular weight of 235.24 g/mol, XLogP of 0.77, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-methoxy-1-oxo-3,4-dihydro-2H-isoquinoline-5-carboxylate is sourced from PubChem (CID 66973477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).