(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

C18H23N5O6 — CID 87136767

IUPAC(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
SMILESCC(=O)Nc1ccc(C(=O)NC2CCC(=O)N3CNC[C@H](C(=O)O)C[N+]23[O-])cc1
InChIInChI=1S/C18H23N5O6/c1-11(24)20-14-4-2-12(3-5-14)17(26)21-15-6-7-16(25)22-10-19-8-13(18(27)28)9-23(15,22)29/h2-5,13,15,19H,6-10H2,1H3,(H,20,24)(H,21,26)(H,27,28)/t13-,15?,23?/m0/s1
InChIKeyFOHBZEIWFWRXEM-VXRDDMINSA-N
MW405.41 g/mol
LogP-0.19
Rot. Bonds4

About (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

(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 (PubChem CID 87136767) has the molecular formula C18H23N5O6 and a molecular weight of 405.41 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID87136767
Molecular FormulaC18H23N5O6
Molecular Weight405.41 g/mol
Exact Mass405.16
IUPAC Name(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
SMILESCC(=O)Nc1ccc(C(=O)NC2CCC(=O)N3CNC[C@H](C(=O)O)C[N+]23[O-])cc1
InChIInChI=1S/C18H23N5O6/c1-11(24)20-14-4-2-12(3-5-14)17(26)21-15-6-7-16(25)22-10-19-8-13(18(27)28)9-23(15,22)29/h2-5,13,15,19H,6-10H2,1H3,(H,20,24)(H,21,26)(H,27,28)/t13-,15?,23?/m0/s1
InChIKeyFOHBZEIWFWRXEM-VXRDDMINSA-N
XLogP-0.19
TPSA150.90 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.41
LogP ≤ 5-0.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (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 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
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
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CID 119385704
4-acetamido-N-cyclooctylbenzamide
CID 2990044
4-acetamido-N-(1-methylpiperidin-4-yl)benzamide
CID 47114509
4-acetamido-N-[4-(2-oxopyrrolidin-1-yl)phenyl]benzamide
CID 78788340
4-(cyclopropanecarbonylamino)-N-pyrrolidin-3-ylbenzamide;hydrochloride
CID 119453816
4-acetamido-N-(4-hydroxycyclohexyl)benzamide
CID 43389222
(3S,5R)-5-[(4-methylbenzoyl)amino]piperidine-3-carboxylic acid
CID 69063228
4-[[4-[(4-acetamidobenzoyl)amino]benzoyl]amino]benzoic acid
CID 155141284
N-(4-acetamidophenyl)-1-methyl-5-oxopyrrolidine-2-carboxamide
CID 110687377

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(=O)Nc1ccc(C(=O)NC2CCC(=O)N3CNC[C@H](C(=O)O)C[N+]23[O-])cc1.
What is the InChIKey of (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?
The InChIKey is FOHBZEIWFWRXEM-VXRDDMINSA-N. The full InChI is InChI=1S/C18H23N5O6/c1-11(24)20-14-4-2-12(3-5-14)17(26)21-15-6-7-16(25)22-10-19-8-13(18(27)28)9-23(15,22)29/h2-5,13,15,19H,6-10H2,1H3,(H,20,24)(H,21,26)(H,27,28)/t13-,15?,23?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 405.41 g/mol, XLogP of -0.19, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 87136767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).