3-[[1,5-dioxo-2-(quinoline-3-carbonylamino)-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-4-oxobutanoic acid

C23H24N6O7 — CID 22954762

IUPAC3-[[1,5-dioxo-2-(quinoline-3-carbonylamino)-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-4-oxobutanoic acid
SMILESO=CC(CC(=O)O)NC(=O)C1CCCN2C(=O)CCN(NC(=O)c3cnc4ccccc4c3)C(=O)N12
InChIInChI=1S/C23H24N6O7/c30-13-16(11-20(32)33)25-22(35)18-6-3-8-28-19(31)7-9-27(23(36)29(18)28)26-21(34)15-10-14-4-1-2-5-17(14)24-12-15/h1-2,4-5,10,12-13,16,18H,3,6-9,11H2,(H,25,35)(H,26,34)(H,32,33)
InChIKeyZJLDFMQKDSFRPX-UHFFFAOYSA-N
MW496.48 g/mol
LogP0.07
Rot. Bonds7

About 3-[[1,5-dioxo-2-(quinoline-3-carbonylamino)-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-4-oxobutanoic acid

3-[[1,5-dioxo-2-(quinoline-3-carbonylamino)-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-4-oxobutanoic acid (PubChem CID 22954762) has the molecular formula C23H24N6O7 and a molecular weight of 496.48 g/mol. Its IUPAC name is 3-[[1,5-dioxo-2-(quinoline-3-carbonylamino)-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name3-[[1,5-dioxo-2-(quinoline-3-carbonylamino)-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-4-oxobutanoic acid
PubChem CID22954762
Molecular FormulaC23H24N6O7
Molecular Weight496.48 g/mol
Exact Mass496.17
IUPAC Name3-[[1,5-dioxo-2-(quinoline-3-carbonylamino)-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-4-oxobutanoic acid
SMILESO=CC(CC(=O)O)NC(=O)C1CCCN2C(=O)CCN(NC(=O)c3cnc4ccccc4c3)C(=O)N12
InChIInChI=1S/C23H24N6O7/c30-13-16(11-20(32)33)25-22(35)18-6-3-8-28-19(31)7-9-27(23(36)29(18)28)26-21(34)15-10-14-4-1-2-5-17(14)24-12-15/h1-2,4-5,10,12-13,16,18H,3,6-9,11H2,(H,25,35)(H,26,34)(H,32,33)
InChIKeyZJLDFMQKDSFRPX-UHFFFAOYSA-N
XLogP0.07
TPSA169.32 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.48
LogP ≤ 50.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[[1,5-dioxo-2-(quinoline-3-carbonylamino)-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-4-oxobutanoic 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

WV88DU3Mux
CID 9848628
4-(3-Aza-spiro[5.5]undec-3-ylcarbamoyl)-4-[(quinoline-3-carbonyl)-amino]-butyric acid
CID 44348870
4-(8-Aza-spiro[4.5]dec-8-ylcarbamoyl)-4-[(quinoline-3-carbonyl)-amino]-butyric acid
CID 44349027
5-Fluoro-3-[(7-fluoro-4-piperazin-1-ylquinoline-3-carbonyl)amino]-4-oxopentanoic acid;2,2,2-trifluoroacetic acid
CID 24962226
5-Fluoro-3-[(7-fluoro-4-piperazin-1-ylquinoline-3-carbonyl)amino]-4-oxopentanoic acid
CID 24962227
(3S)-3-[[2-[(6S)-6-(isoquinoline-1-carbonylamino)-3,7-dioxo-2-propyldiazepan-1-yl]acetyl]amino]-4-oxobutanoic acid
CID 9870471
(3S)-3-[[(4S)-7-(isoquinoline-1-carbonylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid
CID 9891964
(3S)-3-[[2-[(6S)-2-benzyl-6-(isoquinoline-1-carbonylamino)-3,7-dioxodiazepan-1-yl]acetyl]amino]-4-oxobutanoic acid
CID 9915397
(3S)-3-[[1-[(2S)-2-(isoquinoline-1-carbonylamino)propanoyl]piperazine-2-carbonyl]amino]-4-oxobutanoic acid
CID 9955636
3-[[7-(isoquinoline-1-carbonylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid
CID 11698902
3-(2-(6-[(Isoquinoline-1-carbonyl)-amino]-3,7-dioxo-2-propyl-[1,2]diazepan-1-yl)-acetylamino)-4-oxo-butyric acid
CID 18463940
3-(2-{2-Benzyl-6-[(isoquinoline-1-carbonyl)-amino]-3,7-dioxo-[1,2]diazepan-1-yl}-acetylamino)-4-oxo-butyric acid
CID 18463943

Frequently Asked Questions

What is the IUPAC name of 3-[[1,5-dioxo-2-(quinoline-3-carbonylamino)-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-4-oxobutanoic acid?
The IUPAC name of 3-[[1,5-dioxo-2-(quinoline-3-carbonylamino)-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-4-oxobutanoic acid (CID 22954762) is 3-[[1,5-dioxo-2-(quinoline-3-carbonylamino)-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 3-[[1,5-dioxo-2-(quinoline-3-carbonylamino)-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-4-oxobutanoic acid?
The canonical SMILES for 3-[[1,5-dioxo-2-(quinoline-3-carbonylamino)-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-4-oxobutanoic acid is O=CC(CC(=O)O)NC(=O)C1CCCN2C(=O)CCN(NC(=O)c3cnc4ccccc4c3)C(=O)N12.
What is the InChIKey of 3-[[1,5-dioxo-2-(quinoline-3-carbonylamino)-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-4-oxobutanoic acid?
The InChIKey is ZJLDFMQKDSFRPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N6O7/c30-13-16(11-20(32)33)25-22(35)18-6-3-8-28-19(31)7-9-27(23(36)29(18)28)26-21(34)15-10-14-4-1-2-5-17(14)24-12-15/h1-2,4-5,10,12-13,16,18H,3,6-9,11H2,(H,25,35)(H,26,34)(H,32,33).
What are the key properties of 3-[[1,5-dioxo-2-(quinoline-3-carbonylamino)-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-4-oxobutanoic acid?
3-[[1,5-dioxo-2-(quinoline-3-carbonylamino)-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-4-oxobutanoic acid has a molecular weight of 496.48 g/mol, XLogP of 0.07, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1,5-dioxo-2-(quinoline-3-carbonylamino)-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 22954762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).