3-[(7-benzamido-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl)amino]-3-cyanopropanoic acid

C21H23N5O6 — CID 22954942

IUPAC3-[(7-benzamido-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl)amino]-3-cyanopropanoic acid
SMILESN#CC(CC(=O)O)NC(=O)C1CCCN2C(=O)CCC(NC(=O)c3ccccc3)C(=O)N12
InChIInChI=1S/C21H23N5O6/c22-12-14(11-18(28)29)23-20(31)16-7-4-10-25-17(27)9-8-15(21(32)26(16)25)24-19(30)13-5-2-1-3-6-13/h1-3,5-6,14-16H,4,7-11H2,(H,23,31)(H,24,30)(H,28,29)
InChIKeyBPUKZQVCSYMAGM-UHFFFAOYSA-N
MW441.44 g/mol
LogP-0.20
Rot. Bonds6

About 3-[(7-benzamido-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl)amino]-3-cyanopropanoic acid

3-[(7-benzamido-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl)amino]-3-cyanopropanoic acid (PubChem CID 22954942) has the molecular formula C21H23N5O6 and a molecular weight of 441.44 g/mol. Its IUPAC name is 3-[(7-benzamido-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl)amino]-3-cyanopropanoic acid.

Molecular Properties

Compound Name3-[(7-benzamido-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl)amino]-3-cyanopropanoic acid
PubChem CID22954942
Molecular FormulaC21H23N5O6
Molecular Weight441.44 g/mol
Exact Mass441.16
IUPAC Name3-[(7-benzamido-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl)amino]-3-cyanopropanoic acid
SMILESN#CC(CC(=O)O)NC(=O)C1CCCN2C(=O)CCC(NC(=O)c3ccccc3)C(=O)N12
InChIInChI=1S/C21H23N5O6/c22-12-14(11-18(28)29)23-20(31)16-7-4-10-25-17(27)9-8-15(21(32)26(16)25)24-19(30)13-5-2-1-3-6-13/h1-3,5-6,14-16H,4,7-11H2,(H,23,31)(H,24,30)(H,28,29)
InChIKeyBPUKZQVCSYMAGM-UHFFFAOYSA-N
XLogP-0.20
TPSA159.91 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.44
LogP ≤ 5-0.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 3-[(7-benzamido-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl)amino]-3-cyanopropanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(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)-7-benzamido-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxo-5-phenoxypentanoic acid
CID 59902629
N-[(4S,7S)-4-acetyl-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepin-7-yl]benzamide
CID 59457005
7-benzamido-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxylate
CID 19592030
3-[[7-[(4-benzoyloxybenzoyl)amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid
CID 22954883
(3S)-3-[[(4S,7S)-6,10-dioxo-7-[(4-phenoxybenzoyl)amino]-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid
CID 59947264
ethyl (3S)-3-[[(4S,7S)-7-benzamido-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoate
CID 59947819
(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
(4S,7S)-N-[(2S)-1,4-dioxopentan-2-yl]-6,10-dioxo-7-[(4-phenylbenzoyl)amino]-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide
CID 59121052
(3S)-3-[[(4S,7S)-6,10-dioxo-7-[[4-[(2-phenylacetyl)amino]benzoyl]amino]-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid
CID 59947892
3-[[6,10-dioxo-7-[[4-[(2-phenylacetyl)amino]benzoyl]amino]-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid
CID 18465762
(7S)-7-benzamido-N-[(3S)-2-methyl-5-oxooxolan-3-yl]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide
CID 59960853

Frequently Asked Questions

What is the IUPAC name of 3-[(7-benzamido-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl)amino]-3-cyanopropanoic acid?
The IUPAC name of 3-[(7-benzamido-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl)amino]-3-cyanopropanoic acid (CID 22954942) is 3-[(7-benzamido-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl)amino]-3-cyanopropanoic acid.
What is the SMILES notation for 3-[(7-benzamido-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl)amino]-3-cyanopropanoic acid?
The canonical SMILES for 3-[(7-benzamido-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl)amino]-3-cyanopropanoic acid is N#CC(CC(=O)O)NC(=O)C1CCCN2C(=O)CCC(NC(=O)c3ccccc3)C(=O)N12.
What is the InChIKey of 3-[(7-benzamido-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl)amino]-3-cyanopropanoic acid?
The InChIKey is BPUKZQVCSYMAGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O6/c22-12-14(11-18(28)29)23-20(31)16-7-4-10-25-17(27)9-8-15(21(32)26(16)25)24-19(30)13-5-2-1-3-6-13/h1-3,5-6,14-16H,4,7-11H2,(H,23,31)(H,24,30)(H,28,29).
What are the key properties of 3-[(7-benzamido-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl)amino]-3-cyanopropanoic acid?
3-[(7-benzamido-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl)amino]-3-cyanopropanoic acid has a molecular weight of 441.44 g/mol, XLogP of -0.20, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(7-benzamido-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl)amino]-3-cyanopropanoic acid is sourced from PubChem (CID 22954942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).