methyl 7-methyl-1-oxo-2-phenylisoquinoline-4-carboxylate

C18H15NO3 — CID 177224142

IUPACmethyl 7-methyl-1-oxo-2-phenylisoquinoline-4-carboxylate
SMILESCOC(=O)c1cn(-c2ccccc2)c(=O)c2cc(C)ccc12
InChIInChI=1S/C18H15NO3/c1-12-8-9-14-15(10-12)17(20)19(11-16(14)18(21)22-2)13-6-4-3-5-7-13/h3-11H,1-2H3
InChIKeyUBHBMIPXSGWDDC-UHFFFAOYSA-N
MW293.32 g/mol
LogP3.09
Rot. Bonds2

About methyl 7-methyl-1-oxo-2-phenylisoquinoline-4-carboxylate

methyl 7-methyl-1-oxo-2-phenylisoquinoline-4-carboxylate (PubChem CID 177224142) has the molecular formula C18H15NO3 and a molecular weight of 293.32 g/mol. Its IUPAC name is methyl 7-methyl-1-oxo-2-phenylisoquinoline-4-carboxylate.

Molecular Properties

Compound Namemethyl 7-methyl-1-oxo-2-phenylisoquinoline-4-carboxylate
PubChem CID177224142
Molecular FormulaC18H15NO3
Molecular Weight293.32 g/mol
Exact Mass293.11
IUPAC Namemethyl 7-methyl-1-oxo-2-phenylisoquinoline-4-carboxylate
SMILESCOC(=O)c1cn(-c2ccccc2)c(=O)c2cc(C)ccc12
InChIInChI=1S/C18H15NO3/c1-12-8-9-14-15(10-12)17(20)19(11-16(14)18(21)22-2)13-6-4-3-5-7-13/h3-11H,1-2H3
InChIKeyUBHBMIPXSGWDDC-UHFFFAOYSA-N
XLogP3.09
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 1-oxo-2-[4-(trifluoromethyl)phenyl]isoquinoline-4-carboxylate
CID 177224176
methyl 5-bromo-1-(3-methylphenyl)-2-oxopyridine-3-carboxylate
CID 165416841
(4-chloro-2-methoxyphenyl) 1-oxo-2-phenylisoquinoline-4-carboxylate
CID 53092777
methyl 5-bromo-6-oxo-1-phenylpyridine-3-carboxylate
CID 22318950
2-(3-methoxyphenyl)-1-oxoisoquinoline-4-carboxylic acid
CID 3242980
methyl 2-(2-tert-butylphenyl)-1-oxoisoquinoline-4-carboxylate
CID 177224151
furan-2-ylmethyl 6,7-dimethoxy-2-(4-methylphenyl)-1-oxoisoquinoline-4-carboxylate
CID 53092732
1-oxo-2-(3,4,5-trimethoxyphenyl)isoquinoline-4-carboxylic acid
CID 71691548
2-(3-methoxyphenyl)-N-(4-methyl-2-pyridinyl)-1-oxoisoquinoline-4-carboxamide
CID 22549822
methyl 1-[3-(trifluoromethyl)phenyl]indole-3-carboxylate
CID 24895075
N'-hydroxy-2-(4-methylphenyl)-1-oxoisoquinoline-4-carboximidamide
CID 5465564
methyl 4-[[2-(3-methoxyphenyl)-1-oxoisoquinoline-4-carbonyl]amino]benzoate
CID 22549874

Frequently Asked Questions

What is the IUPAC name of methyl 7-methyl-1-oxo-2-phenylisoquinoline-4-carboxylate?
The IUPAC name of methyl 7-methyl-1-oxo-2-phenylisoquinoline-4-carboxylate (CID 177224142) is methyl 7-methyl-1-oxo-2-phenylisoquinoline-4-carboxylate.
What is the SMILES notation for methyl 7-methyl-1-oxo-2-phenylisoquinoline-4-carboxylate?
The canonical SMILES for methyl 7-methyl-1-oxo-2-phenylisoquinoline-4-carboxylate is COC(=O)c1cn(-c2ccccc2)c(=O)c2cc(C)ccc12.
What is the InChIKey of methyl 7-methyl-1-oxo-2-phenylisoquinoline-4-carboxylate?
The InChIKey is UBHBMIPXSGWDDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO3/c1-12-8-9-14-15(10-12)17(20)19(11-16(14)18(21)22-2)13-6-4-3-5-7-13/h3-11H,1-2H3.
What are the key properties of methyl 7-methyl-1-oxo-2-phenylisoquinoline-4-carboxylate?
methyl 7-methyl-1-oxo-2-phenylisoquinoline-4-carboxylate has a molecular weight of 293.32 g/mol, XLogP of 3.09, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-methyl-1-oxo-2-phenylisoquinoline-4-carboxylate is sourced from PubChem (CID 177224142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).