(3S,6S)-1,4-dioxo-3-[[(1R)-3-phenyl-1-phosphonopropyl]amino]-2,3,6,7,8,9-hexahydropyridazino[1,2-a]pyridazine-6-carboxylic acid

C18H24N3O7P — CID 18597429

About (3S,6S)-1,4-dioxo-3-[[(1R)-3-phenyl-1-phosphonopropyl]amino]-2,3,6,7,8,9-hexahydropyridazino[1,2-a]pyridazine-6-carboxylic acid

(3S,6S)-1,4-dioxo-3-[[(1R)-3-phenyl-1-phosphonopropyl]amino]-2,3,6,7,8,9-hexahydropyridazino[1,2-a]pyridazine-6-carboxylic acid (PubChem CID 18597429) has the molecular formula C18H24N3O7P and a molecular weight of 425.38 g/mol. Its IUPAC name is (3S,6S)-1,4-dioxo-3-[[(1R)-3-phenyl-1-phosphonopropyl]amino]-2,3,6,7,8,9-hexahydropyridazino[1,2-a]pyridazine-6-carboxylic acid.

Molecular Properties

• Compound Name: (3S,6S)-1,4-dioxo-3-[[(1R)-3-phenyl-1-phosphonopropyl]amino]-2,3,6,7,8,9-hexahydropyridazino[1,2-a]pyridazine-6-carboxylic acid
• PubChem CID: 18597429
• Molecular Formula: C18H24N3O7P
• Molecular Weight: 425.38 g/mol
• Exact Mass: 425.14
• IUPAC Name: (3S,6S)-1,4-dioxo-3-[[(1R)-3-phenyl-1-phosphonopropyl]amino]-2,3,6,7,8,9-hexahydropyridazino[1,2-a]pyridazine-6-carboxylic acid
• SMILES: O=C(O)[C@@H]1CCCN2C(=O)C[C@H](N[C@@H](CCc3ccccc3)P(=O)(O)O)C(=O)N12
• InChI: InChI=1S/C18H24N3O7P/c22-16-11-13(17(23)21-14(18(24)25)7-4-10-20(16)21)19-15(29(26,27)28)9-8-12-5-2-1-3-6-12/h1-3,5-6,13-15,19H,4,7-11H2,(H,24,25)(H2,26,27,28)/t13-,14-,15+/m0/s1
• InChIKey: SEOHVJOZOMTNRU-SOUVJXGZSA-N
• XLogP: 0.30
• TPSA: 147.48 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	425.38
LogP ≤ 5	0.30
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,6S)-1,4-dioxo-3-[[(1R)-3-phenyl-1-phosphonopropyl]amino]-2,3,6,7,8,9-hexahydropyridazino[1,2-a]pyridazine-6-carboxylic acid?

The IUPAC name of (3S,6S)-1,4-dioxo-3-[[(1R)-3-phenyl-1-phosphonopropyl]amino]-2,3,6,7,8,9-hexahydropyridazino[1,2-a]pyridazine-6-carboxylic acid (CID 18597429) is (3S,6S)-1,4-dioxo-3-[[(1R)-3-phenyl-1-phosphonopropyl]amino]-2,3,6,7,8,9-hexahydropyridazino[1,2-a]pyridazine-6-carboxylic acid.

What is the SMILES notation for (3S,6S)-1,4-dioxo-3-[[(1R)-3-phenyl-1-phosphonopropyl]amino]-2,3,6,7,8,9-hexahydropyridazino[1,2-a]pyridazine-6-carboxylic acid?

The canonical SMILES for (3S,6S)-1,4-dioxo-3-[[(1R)-3-phenyl-1-phosphonopropyl]amino]-2,3,6,7,8,9-hexahydropyridazino[1,2-a]pyridazine-6-carboxylic acid is O=C(O)[C@@H]1CCCN2C(=O)C[C@H](N[C@@H](CCc3ccccc3)P(=O)(O)O)C(=O)N12.

What is the InChIKey of (3S,6S)-1,4-dioxo-3-[[(1R)-3-phenyl-1-phosphonopropyl]amino]-2,3,6,7,8,9-hexahydropyridazino[1,2-a]pyridazine-6-carboxylic acid?

The InChIKey is SEOHVJOZOMTNRU-SOUVJXGZSA-N. The full InChI is InChI=1S/C18H24N3O7P/c22-16-11-13(17(23)21-14(18(24)25)7-4-10-20(16)21)19-15(29(26,27)28)9-8-12-5-2-1-3-6-12/h1-3,5-6,13-15,19H,4,7-11H2,(H,24,25)(H2,26,27,28)/t13-,14-,15+/m0/s1.

What are the key properties of (3S,6S)-1,4-dioxo-3-[[(1R)-3-phenyl-1-phosphonopropyl]amino]-2,3,6,7,8,9-hexahydropyridazino[1,2-a]pyridazine-6-carboxylic acid?

(3S,6S)-1,4-dioxo-3-[[(1R)-3-phenyl-1-phosphonopropyl]amino]-2,3,6,7,8,9-hexahydropyridazino[1,2-a]pyridazine-6-carboxylic acid has a molecular weight of 425.38 g/mol, XLogP of 0.30, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S)-1,4-dioxo-3-[[(1R)-3-phenyl-1-phosphonopropyl]amino]-2,3,6,7,8,9-hexahydropyridazino[1,2-a]pyridazine-6-carboxylic acid is sourced from PubChem (CID 18597429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).