2-[(1-benzyl-4,6,7-trihydroxy-2-oxoquinoline-3-carbonyl)amino]acetic acid

C19H16N2O7 — CID 54685179

IUPAC2-[(1-benzyl-4,6,7-trihydroxy-2-oxoquinoline-3-carbonyl)amino]acetic acid
SMILESO=C(O)CNC(=O)c1c(O)c2cc(O)c(O)cc2n(Cc2ccccc2)c1=O
InChIInChI=1S/C19H16N2O7/c22-13-6-11-12(7-14(13)23)21(9-10-4-2-1-3-5-10)19(28)16(17(11)26)18(27)20-8-15(24)25/h1-7,22-23,26H,8-9H2,(H,20,27)(H,24,25)
InChIKeyRXCNQDRMCXLIJX-UHFFFAOYSA-N
MW384.34 g/mol
LogP0.98
Rot. Bonds5

About 2-[(1-benzyl-4,6,7-trihydroxy-2-oxoquinoline-3-carbonyl)amino]acetic acid

2-[(1-benzyl-4,6,7-trihydroxy-2-oxoquinoline-3-carbonyl)amino]acetic acid (PubChem CID 54685179) has the molecular formula C19H16N2O7 and a molecular weight of 384.34 g/mol. Its IUPAC name is 2-[(1-benzyl-4,6,7-trihydroxy-2-oxoquinoline-3-carbonyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(1-benzyl-4,6,7-trihydroxy-2-oxoquinoline-3-carbonyl)amino]acetic acid
PubChem CID54685179
Molecular FormulaC19H16N2O7
Molecular Weight384.34 g/mol
Exact Mass384.10
IUPAC Name2-[(1-benzyl-4,6,7-trihydroxy-2-oxoquinoline-3-carbonyl)amino]acetic acid
SMILESO=C(O)CNC(=O)c1c(O)c2cc(O)c(O)cc2n(Cc2ccccc2)c1=O
InChIInChI=1S/C19H16N2O7/c22-13-6-11-12(7-14(13)23)21(9-10-4-2-1-3-5-10)19(28)16(17(11)26)18(27)20-8-15(24)25/h1-7,22-23,26H,8-9H2,(H,20,27)(H,24,25)
InChIKeyRXCNQDRMCXLIJX-UHFFFAOYSA-N
XLogP0.98
TPSA149.09 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.34
LogP ≤ 50.98
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

2-[(1-benzyl-4-hydroxy-2-oxo-6-propan-2-yloxyquinoline-3-carbonyl)amino]acetic acid
CID 54685233
2-[(1-benzyl-4-hydroxy-2-oxo-6-propoxyquinoline-3-carbonyl)amino]acetic acid
CID 143432319
2-[(7-benzyl-4-hydroxy-6-oxothieno[2,3-b]pyridine-5-carbonyl)amino]acetic acid
CID 54741193
2-[[1-[(4-tert-butylphenyl)methyl]-7-chloro-4-hydroxy-2-oxoquinoline-3-carbonyl]amino]acetic acid
CID 54685209
2-[[6-fluoro-4-hydroxy-2-oxo-1-(3-phenylpropyl)quinoline-3-carbonyl]amino]acetic acid
CID 70316747
2-[[1-[(2,3-difluorophenyl)methyl]-6-fluoro-4-hydroxy-2-oxoquinoline-3-carbonyl]amino]acetic acid
CID 70316876
2-[[6-fluoro-4-hydroxy-2-oxo-1-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methyl]quinoline-3-carbonyl]amino]acetic acid
CID 54685191
5-benzyl-2,3,7,8-tetrahydroxyphenanthridin-6-one
CID 5328656
2-[(1-benzyl-6-hydroxy-2,4-dioxo-3-propylpyrimidine-5-carbonyl)amino]acetic acid
CID 24831663
1-benzyl-4-hydroxy-2-oxoquinoline-3-carboxylic acid
CID 54726736
2-[(2-benzyl-5-hydroxy-6-methyl-3-oxopyridazine-4-carbonyl)amino]acetic acid
CID 54749146
2-[(1-benzyl-4-hydroxy-2-oxopyridazino[1,6-a]benzimidazole-3-carbonyl)amino]acetic acid
CID 54738396

Frequently Asked Questions

What is the IUPAC name of 2-[(1-benzyl-4,6,7-trihydroxy-2-oxoquinoline-3-carbonyl)amino]acetic acid?
The IUPAC name of 2-[(1-benzyl-4,6,7-trihydroxy-2-oxoquinoline-3-carbonyl)amino]acetic acid (CID 54685179) is 2-[(1-benzyl-4,6,7-trihydroxy-2-oxoquinoline-3-carbonyl)amino]acetic acid.
What is the SMILES notation for 2-[(1-benzyl-4,6,7-trihydroxy-2-oxoquinoline-3-carbonyl)amino]acetic acid?
The canonical SMILES for 2-[(1-benzyl-4,6,7-trihydroxy-2-oxoquinoline-3-carbonyl)amino]acetic acid is O=C(O)CNC(=O)c1c(O)c2cc(O)c(O)cc2n(Cc2ccccc2)c1=O.
What is the InChIKey of 2-[(1-benzyl-4,6,7-trihydroxy-2-oxoquinoline-3-carbonyl)amino]acetic acid?
The InChIKey is RXCNQDRMCXLIJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O7/c22-13-6-11-12(7-14(13)23)21(9-10-4-2-1-3-5-10)19(28)16(17(11)26)18(27)20-8-15(24)25/h1-7,22-23,26H,8-9H2,(H,20,27)(H,24,25).
What are the key properties of 2-[(1-benzyl-4,6,7-trihydroxy-2-oxoquinoline-3-carbonyl)amino]acetic acid?
2-[(1-benzyl-4,6,7-trihydroxy-2-oxoquinoline-3-carbonyl)amino]acetic acid has a molecular weight of 384.34 g/mol, XLogP of 0.98, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-benzyl-4,6,7-trihydroxy-2-oxoquinoline-3-carbonyl)amino]acetic acid is sourced from PubChem (CID 54685179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).