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

C22H26N6O7 — CID 18465896

IUPAC3-[[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
SMILESO=CC(CC(=O)O)NC(=O)C1CNCN2C(=O)CCC(NC(=O)c3cc4ccccc4[nH]3)[N+]2([O-])C1
InChIInChI=1S/C22H26N6O7/c29-11-15(8-20(31)32)24-21(33)14-9-23-12-27-19(30)6-5-18(28(27,35)10-14)26-22(34)17-7-13-3-1-2-4-16(13)25-17/h1-4,7,11,14-15,18,23,25H,5-6,8-10,12H2,(H,24,33)(H,26,34)(H,31,32)
InChIKeyIGQAAXGMPZKDQY-UHFFFAOYSA-N
MW486.49 g/mol
LogP-0.59
Rot. Bonds7

About 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

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 (PubChem CID 18465896) has the molecular formula C22H26N6O7 and a molecular weight of 486.49 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[[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
PubChem CID18465896
Molecular FormulaC22H26N6O7
Molecular Weight486.49 g/mol
Exact Mass486.19
IUPAC Name3-[[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
SMILESO=CC(CC(=O)O)NC(=O)C1CNCN2C(=O)CCC(NC(=O)c3cc4ccccc4[nH]3)[N+]2([O-])C1
InChIInChI=1S/C22H26N6O7/c29-11-15(8-20(31)32)24-21(33)14-9-23-12-27-19(30)6-5-18(28(27,35)10-14)26-22(34)17-7-13-3-1-2-4-16(13)25-17/h1-4,7,11,14-15,18,23,25H,5-6,8-10,12H2,(H,24,33)(H,26,34)(H,31,32)
InChIKeyIGQAAXGMPZKDQY-UHFFFAOYSA-N
XLogP-0.59
TPSA183.76 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.49
LogP ≤ 5-0.59
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
(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
(3S)-3-[[(4S,7S)-7-(1H-indole-2-carbonylamino)-6,10-dioxo-4,7,8,9-tetrahydro-3H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid
CID 59947346
(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
N-(1,4-dioxopentan-2-yl)-2-(1H-indole-2-carbonylamino)-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carboxamide
CID 22955217
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
(2S,3aS,6aS)-1-(1H-indole-2-carbonyl)-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxamide
CID 171088082
N-(4-aminocyclohexyl)-1H-indole-2-carboxamide
CID 62318715
N-(dicyclopropylmethyl)-1H-indole-2-carboxamide
CID 47143820
(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
(3S)-3-[[(4S,7S)-6,10-dioxo-7-[[(E)-3-phenylprop-2-enoyl]amino]-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid
CID 59947833
N-(1-propan-2-ylpiperidin-4-yl)-1H-indole-2-carboxamide
CID 51219847

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=CC(CC(=O)O)NC(=O)C1CNCN2C(=O)CCC(NC(=O)c3cc4ccccc4[nH]3)[N+]2([O-])C1.
What is the InChIKey of 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?
The InChIKey is IGQAAXGMPZKDQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O7/c29-11-15(8-20(31)32)24-21(33)14-9-23-12-27-19(30)6-5-18(28(27,35)10-14)26-22(34)17-7-13-3-1-2-4-16(13)25-17/h1-4,7,11,14-15,18,23,25H,5-6,8-10,12H2,(H,24,33)(H,26,34)(H,31,32).
What are the key properties of 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?
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 has a molecular weight of 486.49 g/mol, XLogP of -0.59, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 18465896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).