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

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Related Compounds

4-fluoro-6-methoxy-2,3-dihydroisoindol-1-one
CID 130064686
methyl 2-(methoxymethyl)-5-oxo-7,8-dihydro-6H-1,6-naphthyridine-3-carboxylate
CID 141442004
dimethyl 2-amino-5-methoxybenzene-1,3-dicarboxylate
CID 91737513
methyl 7-hydroxy-2,3-dihydro-1H-indole-4-carboxylate
CID 84664570
methyl 4-methoxy-2,3-dihydro-1H-indole-6-carboxylate
CID 68701783
methyl 4-[(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)carbamoyl]benzoate
CID 56764988
methyl 3-iodo-2,5-dimethoxybenzoate
CID 134648385
7-methoxy-3,4-dihydro-2H-isoquinolin-1-one;methyl N-[2-(4-methoxyphenyl)ethyl]carbamate
CID 158702967
methyl 7-fluoro-1,2,3,4-tetrahydroisoquinoline-5-carboxylate
CID 138987651
methyl 4-methyl-2,3-dihydro-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
CID 82402887
methyl 7-methoxy-2-oxo-1H-quinoline-5-carboxylate
CID 59398050
N-[2-(benzylamino)-2-oxoethyl]-5-methoxy-2-[7-oxo-3-(trifluoromethyl)-5,6-dihydro-4H-pyrazolo[5,4-c]pyridin-1-yl]benzamide
CID 58630138

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).