6-(1,3-dioxoisoindol-2-yl)-5,9-dioxo-1,2,3,6,7,8-hexahydropyrazolo[1,2-a]diazepine-7-carboxylic acid

C17H15N3O6 — CID 57307983

IUPAC6-(1,3-dioxoisoindol-2-yl)-5,9-dioxo-1,2,3,6,7,8-hexahydropyrazolo[1,2-a]diazepine-7-carboxylic acid
SMILESO=C(O)C1CC(=O)N2CCCN2C(=O)C1N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C17H15N3O6/c21-12-8-11(17(25)26)13(16(24)19-7-3-6-18(12)19)20-14(22)9-4-1-2-5-10(9)15(20)23/h1-2,4-5,11,13H,3,6-8H2,(H,25,26)
InChIKeyZWGZFOFZCIHXHV-UHFFFAOYSA-N
MW357.32 g/mol
LogP-0.27
Rot. Bonds2

About 6-(1,3-dioxoisoindol-2-yl)-5,9-dioxo-1,2,3,6,7,8-hexahydropyrazolo[1,2-a]diazepine-7-carboxylic acid

6-(1,3-dioxoisoindol-2-yl)-5,9-dioxo-1,2,3,6,7,8-hexahydropyrazolo[1,2-a]diazepine-7-carboxylic acid (PubChem CID 57307983) has the molecular formula C17H15N3O6 and a molecular weight of 357.32 g/mol. Its IUPAC name is 6-(1,3-dioxoisoindol-2-yl)-5,9-dioxo-1,2,3,6,7,8-hexahydropyrazolo[1,2-a]diazepine-7-carboxylic acid.

Molecular Properties

Compound Name6-(1,3-dioxoisoindol-2-yl)-5,9-dioxo-1,2,3,6,7,8-hexahydropyrazolo[1,2-a]diazepine-7-carboxylic acid
PubChem CID57307983
Molecular FormulaC17H15N3O6
Molecular Weight357.32 g/mol
Exact Mass357.10
IUPAC Name6-(1,3-dioxoisoindol-2-yl)-5,9-dioxo-1,2,3,6,7,8-hexahydropyrazolo[1,2-a]diazepine-7-carboxylic acid
SMILESO=C(O)C1CC(=O)N2CCCN2C(=O)C1N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C17H15N3O6/c21-12-8-11(17(25)26)13(16(24)19-7-3-6-18(12)19)20-14(22)9-4-1-2-5-10(9)15(20)23/h1-2,4-5,11,13H,3,6-8H2,(H,25,26)
InChIKeyZWGZFOFZCIHXHV-UHFFFAOYSA-N
XLogP-0.27
TPSA115.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.32
LogP ≤ 5-0.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6-(1,3-dioxoisoindol-2-yl)-5,9-dioxo-1,2,3,6,7,8-hexahydropyrazolo[1,2-a]diazepine-7-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

cis-(1R,3S)-3-(1,3-dioxoisoindol-2-yl)cyclopentane-1-carboxylic acid
CID 54550801
3-(1,3-dioxoisoindol-2-yl)-1-(2-methylphenyl)-4-oxoazetidine-2-carboxylic acid
CID 122176301
(2R,3R)-1-(2-hydroxyethyl)-5-oxo-2-phenylpyrrolidine-3-carboxylic acid
CID 125421430
(2R,3R)-2-methyl-5-oxo-1-phenylpyrrolidine-3-carboxylic acid
CID 124510271
2-[2-(1,3-dioxoisoindol-2-yl)cyclohexyl]isoindole-1,3-dione
CID 2911337
2-cyclodecylisoindole-1,3-dione
CID 123786237
(2R,3S)-1-(2-methylpropyl)-5-oxo-2-phenylpyrrolidine-3-carboxylic acid
CID 94217785
(2R,3R)-2-(4-chlorophenyl)-5-oxo-1-phenylpyrrolidine-3-carboxylic acid
CID 16731773
1-ethyl-5-oxo-2-phenylpyrrolidine-3-carboxylic acid
CID 13361997
2-[4-(piperidine-1-carbonyl)cyclohexyl]isoindole-1,3-dione
CID 1122069
(2S,3S)-1-ethyl-5-oxo-2-phenylpyrrolidine-3-carboxylic acid
CID 17036709
2-hydroxyisoindole-1,3-dione
CID 66775726

Frequently Asked Questions

What is the IUPAC name of 6-(1,3-dioxoisoindol-2-yl)-5,9-dioxo-1,2,3,6,7,8-hexahydropyrazolo[1,2-a]diazepine-7-carboxylic acid?
The IUPAC name of 6-(1,3-dioxoisoindol-2-yl)-5,9-dioxo-1,2,3,6,7,8-hexahydropyrazolo[1,2-a]diazepine-7-carboxylic acid (CID 57307983) is 6-(1,3-dioxoisoindol-2-yl)-5,9-dioxo-1,2,3,6,7,8-hexahydropyrazolo[1,2-a]diazepine-7-carboxylic acid.
What is the SMILES notation for 6-(1,3-dioxoisoindol-2-yl)-5,9-dioxo-1,2,3,6,7,8-hexahydropyrazolo[1,2-a]diazepine-7-carboxylic acid?
The canonical SMILES for 6-(1,3-dioxoisoindol-2-yl)-5,9-dioxo-1,2,3,6,7,8-hexahydropyrazolo[1,2-a]diazepine-7-carboxylic acid is O=C(O)C1CC(=O)N2CCCN2C(=O)C1N1C(=O)c2ccccc2C1=O.
What is the InChIKey of 6-(1,3-dioxoisoindol-2-yl)-5,9-dioxo-1,2,3,6,7,8-hexahydropyrazolo[1,2-a]diazepine-7-carboxylic acid?
The InChIKey is ZWGZFOFZCIHXHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O6/c21-12-8-11(17(25)26)13(16(24)19-7-3-6-18(12)19)20-14(22)9-4-1-2-5-10(9)15(20)23/h1-2,4-5,11,13H,3,6-8H2,(H,25,26).
What are the key properties of 6-(1,3-dioxoisoindol-2-yl)-5,9-dioxo-1,2,3,6,7,8-hexahydropyrazolo[1,2-a]diazepine-7-carboxylic acid?
6-(1,3-dioxoisoindol-2-yl)-5,9-dioxo-1,2,3,6,7,8-hexahydropyrazolo[1,2-a]diazepine-7-carboxylic acid has a molecular weight of 357.32 g/mol, XLogP of -0.27, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,3-dioxoisoindol-2-yl)-5,9-dioxo-1,2,3,6,7,8-hexahydropyrazolo[1,2-a]diazepine-7-carboxylic acid is sourced from PubChem (CID 57307983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).