methyl 2-[methyl-(1-oxo-2H-isoquinoline-3-carbonyl)amino]acetate

C14H14N2O4 — CID 43409762

IUPACmethyl 2-[methyl-(1-oxo-2H-isoquinoline-3-carbonyl)amino]acetate
SMILESCOC(=O)CN(C)C(=O)c1cc2ccccc2c(=O)[nH]1
InChIInChI=1S/C14H14N2O4/c1-16(8-12(17)20-2)14(19)11-7-9-5-3-4-6-10(9)13(18)15-11/h3-7H,8H2,1-2H3,(H,15,18)
InChIKeyHBGOKJBPCFHBES-UHFFFAOYSA-N
MW274.28 g/mol
LogP0.77
Rot. Bonds3

About methyl 2-[methyl-(1-oxo-2H-isoquinoline-3-carbonyl)amino]acetate

methyl 2-[methyl-(1-oxo-2H-isoquinoline-3-carbonyl)amino]acetate (PubChem CID 43409762) has the molecular formula C14H14N2O4 and a molecular weight of 274.28 g/mol. Its IUPAC name is methyl 2-[methyl-(1-oxo-2H-isoquinoline-3-carbonyl)amino]acetate.

Molecular Properties

Compound Namemethyl 2-[methyl-(1-oxo-2H-isoquinoline-3-carbonyl)amino]acetate
PubChem CID43409762
Molecular FormulaC14H14N2O4
Molecular Weight274.28 g/mol
Exact Mass274.10
IUPAC Namemethyl 2-[methyl-(1-oxo-2H-isoquinoline-3-carbonyl)amino]acetate
SMILESCOC(=O)CN(C)C(=O)c1cc2ccccc2c(=O)[nH]1
InChIInChI=1S/C14H14N2O4/c1-16(8-12(17)20-2)14(19)11-7-9-5-3-4-6-10(9)13(18)15-11/h3-7H,8H2,1-2H3,(H,15,18)
InChIKeyHBGOKJBPCFHBES-UHFFFAOYSA-N
XLogP0.77
TPSA79.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N,N-dimethyl-1-oxo-2H-isoquinoline-3-carboxamide
CID 47120487
N-(4-fluorophenyl)-N-methyl-1-oxo-2H-isoquinoline-3-carboxamide
CID 71938315
methyl 2-hydroxy-3-[(1-oxo-2H-isoquinoline-3-carbonyl)amino]propanoate
CID 103879566
N-(2-hydroxyethyl)-1-oxo-N-propyl-2H-isoquinoline-3-carboxamide
CID 60743064
N-[2-(N-methylanilino)ethyl]-1-oxo-2H-isoquinoline-3-carboxamide
CID 24675648
hydroxymethyl 1-oxo-2H-isoquinoline-3-carboxylate
CID 140510528
N-methyl-N-[[5-[(1S,2S)-2-methylcyclopropyl]furan-2-yl]methyl]-1-oxo-2H-isoquinoline-3-carboxamide
CID 94474507
N-cyclopropyl-N-[(2,5-dimethoxyphenyl)methyl]-1-oxo-2H-isoquinoline-3-carboxamide
CID 33082416
N-(2-ethylbutyl)-1-oxo-2H-isoquinoline-3-carboxamide
CID 115612850
N-(2-methylpropoxy)-1-oxo-2H-isoquinoline-3-carboxamide
CID 115409869
N-tert-butyl-1-oxo-2H-isoquinoline-3-carboxamide
CID 47111155
N-[2-(2-methoxyethylamino)-2-oxoethyl]-N-methyl-1H-indole-2-carboxamide
CID 60712381

Frequently Asked Questions

What is the IUPAC name of methyl 2-[methyl-(1-oxo-2H-isoquinoline-3-carbonyl)amino]acetate?
The IUPAC name of methyl 2-[methyl-(1-oxo-2H-isoquinoline-3-carbonyl)amino]acetate (CID 43409762) is methyl 2-[methyl-(1-oxo-2H-isoquinoline-3-carbonyl)amino]acetate.
What is the SMILES notation for methyl 2-[methyl-(1-oxo-2H-isoquinoline-3-carbonyl)amino]acetate?
The canonical SMILES for methyl 2-[methyl-(1-oxo-2H-isoquinoline-3-carbonyl)amino]acetate is COC(=O)CN(C)C(=O)c1cc2ccccc2c(=O)[nH]1.
What is the InChIKey of methyl 2-[methyl-(1-oxo-2H-isoquinoline-3-carbonyl)amino]acetate?
The InChIKey is HBGOKJBPCFHBES-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O4/c1-16(8-12(17)20-2)14(19)11-7-9-5-3-4-6-10(9)13(18)15-11/h3-7H,8H2,1-2H3,(H,15,18).
What are the key properties of methyl 2-[methyl-(1-oxo-2H-isoquinoline-3-carbonyl)amino]acetate?
methyl 2-[methyl-(1-oxo-2H-isoquinoline-3-carbonyl)amino]acetate has a molecular weight of 274.28 g/mol, XLogP of 0.77, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[methyl-(1-oxo-2H-isoquinoline-3-carbonyl)amino]acetate is sourced from PubChem (CID 43409762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).