9-(1,3-dioxoisoindol-2-yl)-10-oxo-1,2,3,4,5,7,8,9-octahydropyridazino[1,2-a][1,2,4]triazepine-1-carboxylic acid

C17H18N4O5 — CID 19592021

IUPAC9-(1,3-dioxoisoindol-2-yl)-10-oxo-1,2,3,4,5,7,8,9-octahydropyridazino[1,2-a][1,2,4]triazepine-1-carboxylic acid
SMILESO=C(O)C1NCCCN2CCC(N3C(=O)c4ccccc4C3=O)C(=O)N12
InChIInChI=1S/C17H18N4O5/c22-14-10-4-1-2-5-11(10)15(23)20(14)12-6-9-19-8-3-7-18-13(17(25)26)21(19)16(12)24/h1-2,4-5,12-13,18H,3,6-9H2,(H,25,26)
InChIKeyJGXAVXRTMUHVLU-UHFFFAOYSA-N
MW358.35 g/mol
LogP-0.50
Rot. Bonds2

About 9-(1,3-dioxoisoindol-2-yl)-10-oxo-1,2,3,4,5,7,8,9-octahydropyridazino[1,2-a][1,2,4]triazepine-1-carboxylic acid

9-(1,3-dioxoisoindol-2-yl)-10-oxo-1,2,3,4,5,7,8,9-octahydropyridazino[1,2-a][1,2,4]triazepine-1-carboxylic acid (PubChem CID 19592021) has the molecular formula C17H18N4O5 and a molecular weight of 358.35 g/mol. Its IUPAC name is 9-(1,3-dioxoisoindol-2-yl)-10-oxo-1,2,3,4,5,7,8,9-octahydropyridazino[1,2-a][1,2,4]triazepine-1-carboxylic acid.

Molecular Properties

Compound Name9-(1,3-dioxoisoindol-2-yl)-10-oxo-1,2,3,4,5,7,8,9-octahydropyridazino[1,2-a][1,2,4]triazepine-1-carboxylic acid
PubChem CID19592021
Molecular FormulaC17H18N4O5
Molecular Weight358.35 g/mol
Exact Mass358.13
IUPAC Name9-(1,3-dioxoisoindol-2-yl)-10-oxo-1,2,3,4,5,7,8,9-octahydropyridazino[1,2-a][1,2,4]triazepine-1-carboxylic acid
SMILESO=C(O)C1NCCCN2CCC(N3C(=O)c4ccccc4C3=O)C(=O)N12
InChIInChI=1S/C17H18N4O5/c22-14-10-4-1-2-5-11(10)15(23)20(14)12-6-9-19-8-3-7-18-13(17(25)26)21(19)16(12)24/h1-2,4-5,12-13,18H,3,6-9H2,(H,25,26)
InChIKeyJGXAVXRTMUHVLU-UHFFFAOYSA-N
XLogP-0.50
TPSA110.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.35
LogP ≤ 5-0.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 9-(1,3-dioxoisoindol-2-yl)-10-oxo-1,2,3,4,5,7,8,9-octahydropyridazino[1,2-a][1,2,4]triazepine-1-carboxylic acid with MolForge

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Related Compounds

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CID 90680382
2-[(3S,7R)-3-(1,3-dioxoisoindol-2-yl)-2-oxo-7-prop-2-enylazepan-1-yl]acetic acid
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US12441708, Example 25
CID 78176832
US12441708, Example 18
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(2S,12R)-1,10,13,16,20-pentazatetracyclo[10.10.1.02,10.03,8]tricosa-3,5,7-trien-9-one
CID 139203537
2-[[(2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]amino]-3-methylbutanoic acid
CID 229340
2-[[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]amino]-3-methylbutanoic acid
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CID 262780
2-[4-(1,3-Dioxoisoindolin-2-yl)butanoylcarbamothioylamino]propanoic acid
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2-[(3S)-3-[[(11bR)-7-oxo-1-propan-2-yl-3,4,5,11b-tetrahydro-2H-[1,3]diazepino[2,1-a]isoindole-5-carbonyl]amino]-2-oxoazepan-1-yl]acetic acid
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Frequently Asked Questions

What is the IUPAC name of 9-(1,3-dioxoisoindol-2-yl)-10-oxo-1,2,3,4,5,7,8,9-octahydropyridazino[1,2-a][1,2,4]triazepine-1-carboxylic acid?
The IUPAC name of 9-(1,3-dioxoisoindol-2-yl)-10-oxo-1,2,3,4,5,7,8,9-octahydropyridazino[1,2-a][1,2,4]triazepine-1-carboxylic acid (CID 19592021) is 9-(1,3-dioxoisoindol-2-yl)-10-oxo-1,2,3,4,5,7,8,9-octahydropyridazino[1,2-a][1,2,4]triazepine-1-carboxylic acid.
What is the SMILES notation for 9-(1,3-dioxoisoindol-2-yl)-10-oxo-1,2,3,4,5,7,8,9-octahydropyridazino[1,2-a][1,2,4]triazepine-1-carboxylic acid?
The canonical SMILES for 9-(1,3-dioxoisoindol-2-yl)-10-oxo-1,2,3,4,5,7,8,9-octahydropyridazino[1,2-a][1,2,4]triazepine-1-carboxylic acid is O=C(O)C1NCCCN2CCC(N3C(=O)c4ccccc4C3=O)C(=O)N12.
What is the InChIKey of 9-(1,3-dioxoisoindol-2-yl)-10-oxo-1,2,3,4,5,7,8,9-octahydropyridazino[1,2-a][1,2,4]triazepine-1-carboxylic acid?
The InChIKey is JGXAVXRTMUHVLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O5/c22-14-10-4-1-2-5-11(10)15(23)20(14)12-6-9-19-8-3-7-18-13(17(25)26)21(19)16(12)24/h1-2,4-5,12-13,18H,3,6-9H2,(H,25,26).
What are the key properties of 9-(1,3-dioxoisoindol-2-yl)-10-oxo-1,2,3,4,5,7,8,9-octahydropyridazino[1,2-a][1,2,4]triazepine-1-carboxylic acid?
9-(1,3-dioxoisoindol-2-yl)-10-oxo-1,2,3,4,5,7,8,9-octahydropyridazino[1,2-a][1,2,4]triazepine-1-carboxylic acid has a molecular weight of 358.35 g/mol, XLogP of -0.50, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(1,3-dioxoisoindol-2-yl)-10-oxo-1,2,3,4,5,7,8,9-octahydropyridazino[1,2-a][1,2,4]triazepine-1-carboxylic acid is sourced from PubChem (CID 19592021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).