2-[[1-[4-(1,3-dioxoisoindol-2-yl)butyl]-4-hydroxy-2-oxoquinoline-3-carbonyl]amino]acetic acid

C24H21N3O7 — CID 54685150

IUPAC2-[[1-[4-(1,3-dioxoisoindol-2-yl)butyl]-4-hydroxy-2-oxoquinoline-3-carbonyl]amino]acetic acid
SMILESO=C(O)CNC(=O)c1c(O)c2ccccc2n(CCCCN2C(=O)c3ccccc3C2=O)c1=O
InChIInChI=1S/C24H21N3O7/c28-18(29)13-25-21(31)19-20(30)16-9-3-4-10-17(16)26(24(19)34)11-5-6-12-27-22(32)14-7-1-2-8-15(14)23(27)33/h1-4,7-10,30H,5-6,11-13H2,(H,25,31)(H,28,29)
InChIKeyZAOCGGNXDCCKOF-UHFFFAOYSA-N
MW463.45 g/mol
LogP1.60
Rot. Bonds8

About 2-[[1-[4-(1,3-dioxoisoindol-2-yl)butyl]-4-hydroxy-2-oxoquinoline-3-carbonyl]amino]acetic acid

2-[[1-[4-(1,3-dioxoisoindol-2-yl)butyl]-4-hydroxy-2-oxoquinoline-3-carbonyl]amino]acetic acid (PubChem CID 54685150) has the molecular formula C24H21N3O7 and a molecular weight of 463.45 g/mol. Its IUPAC name is 2-[[1-[4-(1,3-dioxoisoindol-2-yl)butyl]-4-hydroxy-2-oxoquinoline-3-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[1-[4-(1,3-dioxoisoindol-2-yl)butyl]-4-hydroxy-2-oxoquinoline-3-carbonyl]amino]acetic acid
PubChem CID54685150
Molecular FormulaC24H21N3O7
Molecular Weight463.45 g/mol
Exact Mass463.14
IUPAC Name2-[[1-[4-(1,3-dioxoisoindol-2-yl)butyl]-4-hydroxy-2-oxoquinoline-3-carbonyl]amino]acetic acid
SMILESO=C(O)CNC(=O)c1c(O)c2ccccc2n(CCCCN2C(=O)c3ccccc3C2=O)c1=O
InChIInChI=1S/C24H21N3O7/c28-18(29)13-25-21(31)19-20(30)16-9-3-4-10-17(16)26(24(19)34)11-5-6-12-27-22(32)14-7-1-2-8-15(14)23(27)33/h1-4,7-10,30H,5-6,11-13H2,(H,25,31)(H,28,29)
InChIKeyZAOCGGNXDCCKOF-UHFFFAOYSA-N
XLogP1.60
TPSA146.01 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.45
LogP ≤ 51.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 2-[[1-[4-(1,3-dioxoisoindol-2-yl)butyl]-4-hydroxy-2-oxoquinoline-3-carbonyl]amino]acetic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[[1-(2-cyclopropylethyl)-4-hydroxy-2-oxoquinoline-3-carbonyl]amino]acetic acid
CID 54685224
2-[[1-(2-cyclohexylethyl)-4-hydroxy-2-oxoquinoline-3-carbonyl]amino]acetic acid
CID 54685207
N-benzyl-1-butyl-4-hydroxy-2-oxoquinoline-3-carboxamide
CID 54687815
2-[[6-fluoro-4-hydroxy-2-oxo-1-(3-phenylpropyl)quinoline-3-carbonyl]amino]acetic acid
CID 70316747
1-butyl-4-hydroxy-2-oxo-N-(2-phenylethyl)quinoline-3-carboxamide
CID 54682638
2-[[4-hydroxy-1-methyl-7-(2-methylphenyl)-2-oxoquinoline-3-carbonyl]amino]acetic acid
CID 59340054
2-[(4-hydroxy-1-methyl-2-oxo-7-phenylquinoline-3-carbonyl)amino]acetic acid
CID 54681700
N-[2-(diethylamino)ethyl]-4-hydroxy-2-oxo-1-pentylquinoline-3-carboxamide
CID 54702818
4-hydroxy-N-(2-hydroxyethyl)-2-oxo-1-propylquinoline-3-carboxamide
CID 54706310
1-butyl-N-[(2-fluorophenyl)methyl]-4-hydroxy-2-oxoquinoline-3-carboxamide
CID 54708137
3-[4-hydroxy-2-oxo-3-(propan-2-ylcarbamoyl)quinolin-1-yl]propanoic acid
CID 71740510
2-[[4-hydroxy-2-oxo-1-(2,2,2-trifluoroethoxy)quinoline-3-carbonyl]amino]acetic acid
CID 118451781

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[4-(1,3-dioxoisoindol-2-yl)butyl]-4-hydroxy-2-oxoquinoline-3-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[1-[4-(1,3-dioxoisoindol-2-yl)butyl]-4-hydroxy-2-oxoquinoline-3-carbonyl]amino]acetic acid (CID 54685150) is 2-[[1-[4-(1,3-dioxoisoindol-2-yl)butyl]-4-hydroxy-2-oxoquinoline-3-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[1-[4-(1,3-dioxoisoindol-2-yl)butyl]-4-hydroxy-2-oxoquinoline-3-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[1-[4-(1,3-dioxoisoindol-2-yl)butyl]-4-hydroxy-2-oxoquinoline-3-carbonyl]amino]acetic acid is O=C(O)CNC(=O)c1c(O)c2ccccc2n(CCCCN2C(=O)c3ccccc3C2=O)c1=O.
What is the InChIKey of 2-[[1-[4-(1,3-dioxoisoindol-2-yl)butyl]-4-hydroxy-2-oxoquinoline-3-carbonyl]amino]acetic acid?
The InChIKey is ZAOCGGNXDCCKOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O7/c28-18(29)13-25-21(31)19-20(30)16-9-3-4-10-17(16)26(24(19)34)11-5-6-12-27-22(32)14-7-1-2-8-15(14)23(27)33/h1-4,7-10,30H,5-6,11-13H2,(H,25,31)(H,28,29).
What are the key properties of 2-[[1-[4-(1,3-dioxoisoindol-2-yl)butyl]-4-hydroxy-2-oxoquinoline-3-carbonyl]amino]acetic acid?
2-[[1-[4-(1,3-dioxoisoindol-2-yl)butyl]-4-hydroxy-2-oxoquinoline-3-carbonyl]amino]acetic acid has a molecular weight of 463.45 g/mol, XLogP of 1.60, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[4-(1,3-dioxoisoindol-2-yl)butyl]-4-hydroxy-2-oxoquinoline-3-carbonyl]amino]acetic acid is sourced from PubChem (CID 54685150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).