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

C14H14N2O5 — CID 103879566

IUPACmethyl 2-hydroxy-3-[(1-oxo-2H-isoquinoline-3-carbonyl)amino]propanoate
SMILESCOC(=O)C(O)CNC(=O)c1cc2ccccc2c(=O)[nH]1
InChIInChI=1S/C14H14N2O5/c1-21-14(20)11(17)7-15-13(19)10-6-8-4-2-3-5-9(8)12(18)16-10/h2-6,11,17H,7H2,1H3,(H,15,19)(H,16,18)
InChIKeyRYVNQIOEOWIIDM-UHFFFAOYSA-N
MW290.28 g/mol
LogP-0.21
Rot. Bonds4

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

methyl 2-hydroxy-3-[(1-oxo-2H-isoquinoline-3-carbonyl)amino]propanoate (PubChem CID 103879566) has the molecular formula C14H14N2O5 and a molecular weight of 290.28 g/mol. Its IUPAC name is methyl 2-hydroxy-3-[(1-oxo-2H-isoquinoline-3-carbonyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 2-hydroxy-3-[(1-oxo-2H-isoquinoline-3-carbonyl)amino]propanoate
PubChem CID103879566
Molecular FormulaC14H14N2O5
Molecular Weight290.28 g/mol
Exact Mass290.09
IUPAC Namemethyl 2-hydroxy-3-[(1-oxo-2H-isoquinoline-3-carbonyl)amino]propanoate
SMILESCOC(=O)C(O)CNC(=O)c1cc2ccccc2c(=O)[nH]1
InChIInChI=1S/C14H14N2O5/c1-21-14(20)11(17)7-15-13(19)10-6-8-4-2-3-5-9(8)12(18)16-10/h2-6,11,17H,7H2,1H3,(H,15,19)(H,16,18)
InChIKeyRYVNQIOEOWIIDM-UHFFFAOYSA-N
XLogP-0.21
TPSA108.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.28
LogP ≤ 5-0.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-hydroxy-3-[(1-oxo-2H-isoquinoline-3-carbonyl)amino]propanoate?
The IUPAC name of methyl 2-hydroxy-3-[(1-oxo-2H-isoquinoline-3-carbonyl)amino]propanoate (CID 103879566) is methyl 2-hydroxy-3-[(1-oxo-2H-isoquinoline-3-carbonyl)amino]propanoate.
What is the SMILES notation for methyl 2-hydroxy-3-[(1-oxo-2H-isoquinoline-3-carbonyl)amino]propanoate?
The canonical SMILES for methyl 2-hydroxy-3-[(1-oxo-2H-isoquinoline-3-carbonyl)amino]propanoate is COC(=O)C(O)CNC(=O)c1cc2ccccc2c(=O)[nH]1.
What is the InChIKey of methyl 2-hydroxy-3-[(1-oxo-2H-isoquinoline-3-carbonyl)amino]propanoate?
The InChIKey is RYVNQIOEOWIIDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O5/c1-21-14(20)11(17)7-15-13(19)10-6-8-4-2-3-5-9(8)12(18)16-10/h2-6,11,17H,7H2,1H3,(H,15,19)(H,16,18).
What are the key properties of methyl 2-hydroxy-3-[(1-oxo-2H-isoquinoline-3-carbonyl)amino]propanoate?
methyl 2-hydroxy-3-[(1-oxo-2H-isoquinoline-3-carbonyl)amino]propanoate has a molecular weight of 290.28 g/mol, XLogP of -0.21, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-hydroxy-3-[(1-oxo-2H-isoquinoline-3-carbonyl)amino]propanoate is sourced from PubChem (CID 103879566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).