methyl 3-[(1-oxo-2H-isoquinoline-4-carbonyl)amino]propanoate

C14H14N2O4 — CID 71701636

IUPACmethyl 3-[(1-oxo-2H-isoquinoline-4-carbonyl)amino]propanoate
SMILESCOC(=O)CCNC(=O)c1c[nH]c(=O)c2ccccc12
InChIInChI=1S/C14H14N2O4/c1-20-12(17)6-7-15-14(19)11-8-16-13(18)10-5-3-2-4-9(10)11/h2-5,8H,6-7H2,1H3,(H,15,19)(H,16,18)
InChIKeyTYBXWOMKNXZKHP-UHFFFAOYSA-N
MW274.28 g/mol
LogP0.82
Rot. Bonds4

About methyl 3-[(1-oxo-2H-isoquinoline-4-carbonyl)amino]propanoate

methyl 3-[(1-oxo-2H-isoquinoline-4-carbonyl)amino]propanoate (PubChem CID 71701636) has the molecular formula C14H14N2O4 and a molecular weight of 274.28 g/mol. Its IUPAC name is methyl 3-[(1-oxo-2H-isoquinoline-4-carbonyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[(1-oxo-2H-isoquinoline-4-carbonyl)amino]propanoate
PubChem CID71701636
Molecular FormulaC14H14N2O4
Molecular Weight274.28 g/mol
Exact Mass274.10
IUPAC Namemethyl 3-[(1-oxo-2H-isoquinoline-4-carbonyl)amino]propanoate
SMILESCOC(=O)CCNC(=O)c1c[nH]c(=O)c2ccccc12
InChIInChI=1S/C14H14N2O4/c1-20-12(17)6-7-15-14(19)11-8-16-13(18)10-5-3-2-4-9(10)11/h2-5,8H,6-7H2,1H3,(H,15,19)(H,16,18)
InChIKeyTYBXWOMKNXZKHP-UHFFFAOYSA-N
XLogP0.82
TPSA88.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-[(6-methyl-4-oxo-1H-pyridine-3-carbonyl)amino]propanoate
CID 103696316
N-[(2S)-4-methoxybutan-2-yl]-1-oxo-2H-isoquinoline-4-carboxamide
CID 124907038
N-[(2R)-4-methoxybutan-2-yl]-1-oxo-2H-isoquinoline-4-carboxamide
CID 124907040
methyl 2-(1H-indole-3-carbonylamino)acetate
CID 43406378
methyl 3-[[2-(1H-indol-3-yl)acetyl]amino]propanoate
CID 2539049
methyl 3-[(6-fluoro-4-oxo-1H-quinoline-3-carbonyl)amino]propanoate
CID 71706440
N-(2-imidazol-1-ylethyl)-1-oxo-2H-isoquinoline-4-carboxamide
CID 110205681
methyl 3-[[2-(propan-2-ylamino)benzoyl]amino]propanoate
CID 63108007
N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-1-oxo-2H-isoquinoline-4-carboxamide
CID 74244689
methyl 4-[(2-oxo-1H-quinoline-4-carbonyl)amino]butanoate
CID 29131557
methyl 6-[(2-oxo-1H-pyridine-3-carbonyl)amino]hexanoate
CID 31842152
N-[[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methyl]-1-oxo-2H-isoquinoline-4-carboxamide
CID 166264253

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(1-oxo-2H-isoquinoline-4-carbonyl)amino]propanoate?
The IUPAC name of methyl 3-[(1-oxo-2H-isoquinoline-4-carbonyl)amino]propanoate (CID 71701636) is methyl 3-[(1-oxo-2H-isoquinoline-4-carbonyl)amino]propanoate.
What is the SMILES notation for methyl 3-[(1-oxo-2H-isoquinoline-4-carbonyl)amino]propanoate?
The canonical SMILES for methyl 3-[(1-oxo-2H-isoquinoline-4-carbonyl)amino]propanoate is COC(=O)CCNC(=O)c1c[nH]c(=O)c2ccccc12.
What is the InChIKey of methyl 3-[(1-oxo-2H-isoquinoline-4-carbonyl)amino]propanoate?
The InChIKey is TYBXWOMKNXZKHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O4/c1-20-12(17)6-7-15-14(19)11-8-16-13(18)10-5-3-2-4-9(10)11/h2-5,8H,6-7H2,1H3,(H,15,19)(H,16,18).
What are the key properties of methyl 3-[(1-oxo-2H-isoquinoline-4-carbonyl)amino]propanoate?
methyl 3-[(1-oxo-2H-isoquinoline-4-carbonyl)amino]propanoate has a molecular weight of 274.28 g/mol, XLogP of 0.82, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(1-oxo-2H-isoquinoline-4-carbonyl)amino]propanoate is sourced from PubChem (CID 71701636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).