methyl (1R)-1-[(2R)-5-oxo-2H-furan-2-yl]-1H-isoquinoline-2-carboxylate

C15H13NO4 — CID 138975224

IUPACmethyl (1R)-1-[(2R)-5-oxo-2H-furan-2-yl]-1H-isoquinoline-2-carboxylate
SMILESCOC(=O)N1C=Cc2ccccc2[C@@H]1[C@H]1C=CC(=O)O1
InChIInChI=1S/C15H13NO4/c1-19-15(18)16-9-8-10-4-2-3-5-11(10)14(16)12-6-7-13(17)20-12/h2-9,12,14H,1H3/t12-,14-/m1/s1
InChIKeyWZPBOLJXMDLEGF-TZMCWYRMSA-N
MW271.27 g/mol
LogP2.26
Rot. Bonds1

About methyl (1R)-1-[(2R)-5-oxo-2H-furan-2-yl]-1H-isoquinoline-2-carboxylate

methyl (1R)-1-[(2R)-5-oxo-2H-furan-2-yl]-1H-isoquinoline-2-carboxylate (PubChem CID 138975224) has the molecular formula C15H13NO4 and a molecular weight of 271.27 g/mol. Its IUPAC name is methyl (1R)-1-[(2R)-5-oxo-2H-furan-2-yl]-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Namemethyl (1R)-1-[(2R)-5-oxo-2H-furan-2-yl]-1H-isoquinoline-2-carboxylate
PubChem CID138975224
Molecular FormulaC15H13NO4
Molecular Weight271.27 g/mol
Exact Mass271.08
IUPAC Namemethyl (1R)-1-[(2R)-5-oxo-2H-furan-2-yl]-1H-isoquinoline-2-carboxylate
SMILESCOC(=O)N1C=Cc2ccccc2[C@@H]1[C@H]1C=CC(=O)O1
InChIInChI=1S/C15H13NO4/c1-19-15(18)16-9-8-10-4-2-3-5-11(10)14(16)12-6-7-13(17)20-12/h2-9,12,14H,1H3/t12-,14-/m1/s1
InChIKeyWZPBOLJXMDLEGF-TZMCWYRMSA-N
XLogP2.26
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.27
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl (1R)-6,7-dimethoxy-1-[(2R)-5-oxo-2H-furan-2-yl]-1H-isoquinoline-2-carboxylate
CID 138972336
(2R)-2-[(1S)-2-methoxycarbonyl-1H-isoquinolin-1-yl]-2-(4-methoxyphenyl)acetic acid
CID 101377953
dimethyl (1R,2S)-3-phenyl-2,10b-dihydro-1H-pyrazolo[5,1-a]isoquinoline-1,2-dicarboxylate
CID 134925382
2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N-(5-chloro-2-methoxyphenyl)acetamide
CID 9073401
methyl (1S,11S,12R,16S)-14-(1,3-benzodioxol-5-yl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxylate
CID 6354723
methyl (1R,8S)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-11-carboxylate
CID 11019915
ethyl 1-dimethoxyphosphoryl-1H-isoquinoline-2-carboxylate
CID 15273052
(1-methyl-1H-isoquinolin-2-yl)-phenylmethanone
CID 14417729
methyl (1S,11S,12R,16S)-14-(4-fluorophenyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxylate
CID 7472228
ethyl (1S,11S,12S,13S,16R)-13-methoxy-15-oxo-14-oxa-10-azatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxylate
CID 53255123
tert-butyl 1-cyano-1H-isoquinoline-2-carboxylate
CID 86230589
2-(2-acetyl-1H-isoquinolin-1-yl)-N'-[2-(2-methoxyanilino)acetyl]acetohydrazide
CID 55495931

Frequently Asked Questions

What is the IUPAC name of methyl (1R)-1-[(2R)-5-oxo-2H-furan-2-yl]-1H-isoquinoline-2-carboxylate?
The IUPAC name of methyl (1R)-1-[(2R)-5-oxo-2H-furan-2-yl]-1H-isoquinoline-2-carboxylate (CID 138975224) is methyl (1R)-1-[(2R)-5-oxo-2H-furan-2-yl]-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for methyl (1R)-1-[(2R)-5-oxo-2H-furan-2-yl]-1H-isoquinoline-2-carboxylate?
The canonical SMILES for methyl (1R)-1-[(2R)-5-oxo-2H-furan-2-yl]-1H-isoquinoline-2-carboxylate is COC(=O)N1C=Cc2ccccc2[C@@H]1[C@H]1C=CC(=O)O1.
What is the InChIKey of methyl (1R)-1-[(2R)-5-oxo-2H-furan-2-yl]-1H-isoquinoline-2-carboxylate?
The InChIKey is WZPBOLJXMDLEGF-TZMCWYRMSA-N. The full InChI is InChI=1S/C15H13NO4/c1-19-15(18)16-9-8-10-4-2-3-5-11(10)14(16)12-6-7-13(17)20-12/h2-9,12,14H,1H3/t12-,14-/m1/s1.
What are the key properties of methyl (1R)-1-[(2R)-5-oxo-2H-furan-2-yl]-1H-isoquinoline-2-carboxylate?
methyl (1R)-1-[(2R)-5-oxo-2H-furan-2-yl]-1H-isoquinoline-2-carboxylate has a molecular weight of 271.27 g/mol, XLogP of 2.26, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R)-1-[(2R)-5-oxo-2H-furan-2-yl]-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 138975224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).