3-[[7-[(4-hydroxybenzoyl)amino]-6-oxido-10-oxo-1,2,3,4,5,7,8,9-octahydropyridazino[1,2-a][1,2,4]triazepin-6-ium-4-carbonyl]amino]-4-oxobutanoic acid

C20H25N5O8 — CID 18465645

IUPAC3-[[7-[(4-hydroxybenzoyl)amino]-6-oxido-10-oxo-1,2,3,4,5,7,8,9-octahydropyridazino[1,2-a][1,2,4]triazepin-6-ium-4-carbonyl]amino]-4-oxobutanoic acid
SMILESO=CC(CC(=O)O)NC(=O)C1CNCN2C(=O)CCC(NC(=O)c3ccc(O)cc3)[N+]2([O-])C1
InChIInChI=1S/C20H25N5O8/c26-10-14(7-18(29)30)22-20(32)13-8-21-11-24-17(28)6-5-16(25(24,33)9-13)23-19(31)12-1-3-15(27)4-2-12/h1-4,10,13-14,16,21,27H,5-9,11H2,(H,22,32)(H,23,31)(H,29,30)
InChIKeySKWYKYLBJFIXBH-UHFFFAOYSA-N
MW463.45 g/mol
LogP-1.36
Rot. Bonds7

About 3-[[7-[(4-hydroxybenzoyl)amino]-6-oxido-10-oxo-1,2,3,4,5,7,8,9-octahydropyridazino[1,2-a][1,2,4]triazepin-6-ium-4-carbonyl]amino]-4-oxobutanoic acid

3-[[7-[(4-hydroxybenzoyl)amino]-6-oxido-10-oxo-1,2,3,4,5,7,8,9-octahydropyridazino[1,2-a][1,2,4]triazepin-6-ium-4-carbonyl]amino]-4-oxobutanoic acid (PubChem CID 18465645) has the molecular formula C20H25N5O8 and a molecular weight of 463.45 g/mol. Its IUPAC name is 3-[[7-[(4-hydroxybenzoyl)amino]-6-oxido-10-oxo-1,2,3,4,5,7,8,9-octahydropyridazino[1,2-a][1,2,4]triazepin-6-ium-4-carbonyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name3-[[7-[(4-hydroxybenzoyl)amino]-6-oxido-10-oxo-1,2,3,4,5,7,8,9-octahydropyridazino[1,2-a][1,2,4]triazepin-6-ium-4-carbonyl]amino]-4-oxobutanoic acid
PubChem CID18465645
Molecular FormulaC20H25N5O8
Molecular Weight463.45 g/mol
Exact Mass463.17
IUPAC Name3-[[7-[(4-hydroxybenzoyl)amino]-6-oxido-10-oxo-1,2,3,4,5,7,8,9-octahydropyridazino[1,2-a][1,2,4]triazepin-6-ium-4-carbonyl]amino]-4-oxobutanoic acid
SMILESO=CC(CC(=O)O)NC(=O)C1CNCN2C(=O)CCC(NC(=O)c3ccc(O)cc3)[N+]2([O-])C1
InChIInChI=1S/C20H25N5O8/c26-10-14(7-18(29)30)22-20(32)13-8-21-11-24-17(28)6-5-16(25(24,33)9-13)23-19(31)12-1-3-15(27)4-2-12/h1-4,10,13-14,16,21,27H,5-9,11H2,(H,22,32)(H,23,31)(H,29,30)
InChIKeySKWYKYLBJFIXBH-UHFFFAOYSA-N
XLogP-1.36
TPSA188.20 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.45
LogP ≤ 5-1.36
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 3-[[7-[(4-hydroxybenzoyl)amino]-6-oxido-10-oxo-1,2,3,4,5,7,8,9-octahydropyridazino[1,2-a][1,2,4]triazepin-6-ium-4-carbonyl]amino]-4-oxobutanoic acid with MolForge

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Related Compounds

(3S)-3-[[7-[(4-methoxybenzoyl)amino]-6-oxido-10-oxo-1,2,3,4,5,7,8,9-octahydropyridazino[1,2-a][1,2,4]triazepin-6-ium-4-carbonyl]amino]-4-oxobutanoic acid
CID 87137577
3-[[7-(1H-indole-2-carbonylamino)-6-oxido-10-oxo-1,2,3,4,5,7,8,9-octahydropyridazino[1,2-a][1,2,4]triazepin-6-ium-4-carbonyl]amino]-4-oxobutanoic acid
CID 18465896
(4S)-7-[(4-acetamidobenzoyl)amino]-6-oxido-10-oxo-1,2,3,4,5,7,8,9-octahydropyridazino[1,2-a][1,2,4]triazepin-6-ium-4-carboxylic acid
CID 87136767
(3S)-3-[[(4S,7S)-7-[(4-hydroxybenzoyl)amino]-6,10-dioxo-4,7,8,9-tetrahydro-3H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid
CID 59947466
(3S)-3-[[(4S,7S)-7-[[4-[1-(4-hydroxyphenyl)ethenoxy]benzoyl]amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid;hydrate
CID 158777803
(3S)-3-[[(4S,7S)-7-[(4-fluorobenzoyl)amino]-6,10-dioxo-4,7,8,9-tetrahydro-3H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid
CID 59947252
(3S)-3-[[(4S,7S)-7-[[4-(carboxyamino)benzoyl]amino]-6,10-dioxo-4,7,8,9-tetrahydro-3H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid
CID 59947641
tert-butyl 7-(benzenesulfonamido)-6-oxido-10-oxo-1,2,3,4,5,7,8,9-octahydropyridazino[1,2-a][1,2,4]triazepin-6-ium-4-carboxylate
CID 18465786
(3S)-3-[[(4S,7S)-7-[(4-benzoyloxybenzoyl)amino]-6,10-dioxo-4,7,8,9-tetrahydro-3H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid
CID 59947234
(3S)-3-[[(4S,7S)-7-[(4-acetylbenzoyl)amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid
CID 59947490
3-[[2-[[4-(4-hydroxybenzoyl)oxybenzoyl]amino]-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-4-oxobutanoic acid
CID 22954860
(3S)-3-[[(4S,7R)-7-benzamido-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid
CID 59947850

Frequently Asked Questions

What is the IUPAC name of 3-[[7-[(4-hydroxybenzoyl)amino]-6-oxido-10-oxo-1,2,3,4,5,7,8,9-octahydropyridazino[1,2-a][1,2,4]triazepin-6-ium-4-carbonyl]amino]-4-oxobutanoic acid?
The IUPAC name of 3-[[7-[(4-hydroxybenzoyl)amino]-6-oxido-10-oxo-1,2,3,4,5,7,8,9-octahydropyridazino[1,2-a][1,2,4]triazepin-6-ium-4-carbonyl]amino]-4-oxobutanoic acid (CID 18465645) is 3-[[7-[(4-hydroxybenzoyl)amino]-6-oxido-10-oxo-1,2,3,4,5,7,8,9-octahydropyridazino[1,2-a][1,2,4]triazepin-6-ium-4-carbonyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 3-[[7-[(4-hydroxybenzoyl)amino]-6-oxido-10-oxo-1,2,3,4,5,7,8,9-octahydropyridazino[1,2-a][1,2,4]triazepin-6-ium-4-carbonyl]amino]-4-oxobutanoic acid?
The canonical SMILES for 3-[[7-[(4-hydroxybenzoyl)amino]-6-oxido-10-oxo-1,2,3,4,5,7,8,9-octahydropyridazino[1,2-a][1,2,4]triazepin-6-ium-4-carbonyl]amino]-4-oxobutanoic acid is O=CC(CC(=O)O)NC(=O)C1CNCN2C(=O)CCC(NC(=O)c3ccc(O)cc3)[N+]2([O-])C1.
What is the InChIKey of 3-[[7-[(4-hydroxybenzoyl)amino]-6-oxido-10-oxo-1,2,3,4,5,7,8,9-octahydropyridazino[1,2-a][1,2,4]triazepin-6-ium-4-carbonyl]amino]-4-oxobutanoic acid?
The InChIKey is SKWYKYLBJFIXBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O8/c26-10-14(7-18(29)30)22-20(32)13-8-21-11-24-17(28)6-5-16(25(24,33)9-13)23-19(31)12-1-3-15(27)4-2-12/h1-4,10,13-14,16,21,27H,5-9,11H2,(H,22,32)(H,23,31)(H,29,30).
What are the key properties of 3-[[7-[(4-hydroxybenzoyl)amino]-6-oxido-10-oxo-1,2,3,4,5,7,8,9-octahydropyridazino[1,2-a][1,2,4]triazepin-6-ium-4-carbonyl]amino]-4-oxobutanoic acid?
3-[[7-[(4-hydroxybenzoyl)amino]-6-oxido-10-oxo-1,2,3,4,5,7,8,9-octahydropyridazino[1,2-a][1,2,4]triazepin-6-ium-4-carbonyl]amino]-4-oxobutanoic acid has a molecular weight of 463.45 g/mol, XLogP of -1.36, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[7-[(4-hydroxybenzoyl)amino]-6-oxido-10-oxo-1,2,3,4,5,7,8,9-octahydropyridazino[1,2-a][1,2,4]triazepin-6-ium-4-carbonyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 18465645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).