(3R,6S)-N-[(2S)-1,4-dioxopentan-2-yl]-1,4-dioxo-3-(3-phenylpropanoylamino)-2,3,6,7,8,9-hexahydropyridazino[1,2-a]pyridazine-6-carboxamide

C23H28N4O6 — CID 54039467

IUPAC(3R,6S)-N-[(2S)-1,4-dioxopentan-2-yl]-1,4-dioxo-3-(3-phenylpropanoylamino)-2,3,6,7,8,9-hexahydropyridazino[1,2-a]pyridazine-6-carboxamide
SMILESCC(=O)C[C@@H](C=O)NC(=O)[C@@H]1CCCN2C(=O)C[C@@H](NC(=O)CCc3ccccc3)C(=O)N12
InChIInChI=1S/C23H28N4O6/c1-15(29)12-17(14-28)24-22(32)19-8-5-11-26-21(31)13-18(23(33)27(19)26)25-20(30)10-9-16-6-3-2-4-7-16/h2-4,6-7,14,17-19H,5,8-13H2,1H3,(H,24,32)(H,25,30)/t17-,18+,19-/m0/s1
InChIKeyLLHXONKGSYZXRQ-OTWHNJEPSA-N
MW456.50 g/mol
LogP-0.09
Rot. Bonds9

About (3R,6S)-N-[(2S)-1,4-dioxopentan-2-yl]-1,4-dioxo-3-(3-phenylpropanoylamino)-2,3,6,7,8,9-hexahydropyridazino[1,2-a]pyridazine-6-carboxamide

(3R,6S)-N-[(2S)-1,4-dioxopentan-2-yl]-1,4-dioxo-3-(3-phenylpropanoylamino)-2,3,6,7,8,9-hexahydropyridazino[1,2-a]pyridazine-6-carboxamide (PubChem CID 54039467) has the molecular formula C23H28N4O6 and a molecular weight of 456.50 g/mol. Its IUPAC name is (3R,6S)-N-[(2S)-1,4-dioxopentan-2-yl]-1,4-dioxo-3-(3-phenylpropanoylamino)-2,3,6,7,8,9-hexahydropyridazino[1,2-a]pyridazine-6-carboxamide.

Molecular Properties

Compound Name(3R,6S)-N-[(2S)-1,4-dioxopentan-2-yl]-1,4-dioxo-3-(3-phenylpropanoylamino)-2,3,6,7,8,9-hexahydropyridazino[1,2-a]pyridazine-6-carboxamide
PubChem CID54039467
Molecular FormulaC23H28N4O6
Molecular Weight456.50 g/mol
Exact Mass456.20
IUPAC Name(3R,6S)-N-[(2S)-1,4-dioxopentan-2-yl]-1,4-dioxo-3-(3-phenylpropanoylamino)-2,3,6,7,8,9-hexahydropyridazino[1,2-a]pyridazine-6-carboxamide
SMILESCC(=O)C[C@@H](C=O)NC(=O)[C@@H]1CCCN2C(=O)C[C@@H](NC(=O)CCc3ccccc3)C(=O)N12
InChIInChI=1S/C23H28N4O6/c1-15(29)12-17(14-28)24-22(32)19-8-5-11-26-21(31)13-18(23(33)27(19)26)25-20(30)10-9-16-6-3-2-4-7-16/h2-4,6-7,14,17-19H,5,8-13H2,1H3,(H,24,32)(H,25,30)/t17-,18+,19-/m0/s1
InChIKeyLLHXONKGSYZXRQ-OTWHNJEPSA-N
XLogP-0.09
TPSA132.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.50
LogP ≤ 5-0.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3R,6S)-N-[(2S)-1,4-dioxopentan-2-yl]-1,4-dioxo-3-(3-phenylpropanoylamino)-2,3,6,7,8,9-hexahydropyridazino[1,2-a]pyridazine-6-carboxamide 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

(4S,7S)-N-[(2S)-1,4-dioxopentan-2-yl]-6-oxo-7-(3-phenylpropanoylamino)-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepine-4-carboxamide
CID 58982551
(3S)-3-[[(4S,7S)-6,10-dioxo-7-(3-phenylpropanoylamino)-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid
CID 54333035
(3R,6S,9aR)-N-[(2S)-1,4-dioxopentan-2-yl]-5-oxo-6-(3-phenylpropanoylamino)-3,6,7,8,9,9a-hexahydro-2H-[1,3]thiazolo[3,2-a]azepine-3-carboxamide;(4S,7S,12bR)-N-[(2S)-1,4-dioxopentan-2-yl]-5-oxo-4-(3-phenylpropanoylamino)-2,3,4,7,8,12b-hexahydro-1H-azepino[2,1-a]isoquinoline-7-carboxamide;(3S,6S)-N-[(2S)-1,4-dioxopentan-2-yl]-1,4-dioxo-3-(3-phenylpropanoylamino)-2,3,6,7,8,9-hexahydropyridazino[1,2-a]pyridazine-6-carboxamide;(3R,6S)-N-[(2S)-1,4-dioxopentan-2-yl]-1,4-dioxo-3-(3-phenylpropanoylamino)-2,3,6,7,8,9-hexahydropyridazino[1,2-a]pyridazine-6-carboxamide;(3S,6S)-N-[(2S)-1,4-dioxopentan-2-yl]-4-oxo-3-(3-phenylpropanoylamino)-2,3,6,7,8,9-hexahydro-1H-pyridazino[1,2-a]pyridazine-6-carboxamide
CID 161453478
(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-[[(10S)-1,5-dioxo-2-(3-phenylpropanoylamino)-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-4-oxobutanoic acid
CID 59947612
N-[(4S,7S)-4-acetyl-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepin-7-yl]-3-phenylpropanamide
CID 58982543
(4S,7S)-10-methylidene-6-oxo-N-[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]-7-(3-phenylpropanoylamino)-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide;(3S)-3-[[(4S,7S)-10-methylidene-6-oxo-7-(3-phenylpropanoylamino)-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid
CID 123925512
(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)-6,11-dioxo-8-[(2-phenylacetyl)amino]-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazocine-4-carbonyl]amino]-4-oxobutanoic acid
CID 89169231
N-(1,4-dioxopentan-2-yl)-7-[(4-methoxybenzoyl)amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide
CID 20670321
N'-(4-chlorophenyl)-N-[(4S,7S)-4-[[(2S)-1,4-dioxopentan-2-yl]carbamoyl]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepin-7-yl]oxamide
CID 59960916
(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

Frequently Asked Questions

What is the IUPAC name of (3R,6S)-N-[(2S)-1,4-dioxopentan-2-yl]-1,4-dioxo-3-(3-phenylpropanoylamino)-2,3,6,7,8,9-hexahydropyridazino[1,2-a]pyridazine-6-carboxamide?
The IUPAC name of (3R,6S)-N-[(2S)-1,4-dioxopentan-2-yl]-1,4-dioxo-3-(3-phenylpropanoylamino)-2,3,6,7,8,9-hexahydropyridazino[1,2-a]pyridazine-6-carboxamide (CID 54039467) is (3R,6S)-N-[(2S)-1,4-dioxopentan-2-yl]-1,4-dioxo-3-(3-phenylpropanoylamino)-2,3,6,7,8,9-hexahydropyridazino[1,2-a]pyridazine-6-carboxamide.
What is the SMILES notation for (3R,6S)-N-[(2S)-1,4-dioxopentan-2-yl]-1,4-dioxo-3-(3-phenylpropanoylamino)-2,3,6,7,8,9-hexahydropyridazino[1,2-a]pyridazine-6-carboxamide?
The canonical SMILES for (3R,6S)-N-[(2S)-1,4-dioxopentan-2-yl]-1,4-dioxo-3-(3-phenylpropanoylamino)-2,3,6,7,8,9-hexahydropyridazino[1,2-a]pyridazine-6-carboxamide is CC(=O)C[C@@H](C=O)NC(=O)[C@@H]1CCCN2C(=O)C[C@@H](NC(=O)CCc3ccccc3)C(=O)N12.
What is the InChIKey of (3R,6S)-N-[(2S)-1,4-dioxopentan-2-yl]-1,4-dioxo-3-(3-phenylpropanoylamino)-2,3,6,7,8,9-hexahydropyridazino[1,2-a]pyridazine-6-carboxamide?
The InChIKey is LLHXONKGSYZXRQ-OTWHNJEPSA-N. The full InChI is InChI=1S/C23H28N4O6/c1-15(29)12-17(14-28)24-22(32)19-8-5-11-26-21(31)13-18(23(33)27(19)26)25-20(30)10-9-16-6-3-2-4-7-16/h2-4,6-7,14,17-19H,5,8-13H2,1H3,(H,24,32)(H,25,30)/t17-,18+,19-/m0/s1.
What are the key properties of (3R,6S)-N-[(2S)-1,4-dioxopentan-2-yl]-1,4-dioxo-3-(3-phenylpropanoylamino)-2,3,6,7,8,9-hexahydropyridazino[1,2-a]pyridazine-6-carboxamide?
(3R,6S)-N-[(2S)-1,4-dioxopentan-2-yl]-1,4-dioxo-3-(3-phenylpropanoylamino)-2,3,6,7,8,9-hexahydropyridazino[1,2-a]pyridazine-6-carboxamide has a molecular weight of 456.50 g/mol, XLogP of -0.09, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6S)-N-[(2S)-1,4-dioxopentan-2-yl]-1,4-dioxo-3-(3-phenylpropanoylamino)-2,3,6,7,8,9-hexahydropyridazino[1,2-a]pyridazine-6-carboxamide is sourced from PubChem (CID 54039467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).