2-[1-[7-methoxy-4-oxo-3-(1H-pyrrole-3-carbonyl)pyrido[3,4-d]pyridazin-5-yl]piperidin-4-yl]ethylphosphonous acid

C20H24N5O5P — CID 176918395

About 2-[1-[7-methoxy-4-oxo-3-(1H-pyrrole-3-carbonyl)pyrido[3,4-d]pyridazin-5-yl]piperidin-4-yl]ethylphosphonous acid

2-[1-[7-methoxy-4-oxo-3-(1H-pyrrole-3-carbonyl)pyrido[3,4-d]pyridazin-5-yl]piperidin-4-yl]ethylphosphonous acid (PubChem CID 176918395) has the molecular formula C20H24N5O5P and a molecular weight of 445.42 g/mol. Its IUPAC name is 2-[1-[7-methoxy-4-oxo-3-(1H-pyrrole-3-carbonyl)pyrido[3,4-d]pyridazin-5-yl]piperidin-4-yl]ethylphosphonous acid.

Molecular Properties

• Compound Name: 2-[1-[7-methoxy-4-oxo-3-(1H-pyrrole-3-carbonyl)pyrido[3,4-d]pyridazin-5-yl]piperidin-4-yl]ethylphosphonous acid
• PubChem CID: 176918395
• Molecular Formula: C20H24N5O5P
• Molecular Weight: 445.42 g/mol
• Exact Mass: 445.15
• IUPAC Name: 2-[1-[7-methoxy-4-oxo-3-(1H-pyrrole-3-carbonyl)pyrido[3,4-d]pyridazin-5-yl]piperidin-4-yl]ethylphosphonous acid
• SMILES: COc1cc2cnn(C(=O)c3cc[nH]c3)c(=O)c2c(N2CCC(CCP(O)O)CC2)n1
• InChI: InChI=1S/C20H24N5O5P/c1-30-16-10-15-12-22-25(19(26)14-2-6-21-11-14)20(27)17(15)18(23-16)24-7-3-13(4-8-24)5-9-31(28)29/h2,6,10-13,21,28-29H,3-5,7-9H2,1H3
• InChIKey: PRPFVVBVVCDCPL-UHFFFAOYSA-N
• XLogP: 1.72
• TPSA: 133.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.42
LogP ≤ 5	1.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[1-[7-methoxy-4-oxo-3-(1H-pyrrole-3-carbonyl)pyrido[3,4-d]pyridazin-5-yl]piperidin-4-yl]ethylphosphonous acid?

The IUPAC name of 2-[1-[7-methoxy-4-oxo-3-(1H-pyrrole-3-carbonyl)pyrido[3,4-d]pyridazin-5-yl]piperidin-4-yl]ethylphosphonous acid (CID 176918395) is 2-[1-[7-methoxy-4-oxo-3-(1H-pyrrole-3-carbonyl)pyrido[3,4-d]pyridazin-5-yl]piperidin-4-yl]ethylphosphonous acid.

What is the SMILES notation for 2-[1-[7-methoxy-4-oxo-3-(1H-pyrrole-3-carbonyl)pyrido[3,4-d]pyridazin-5-yl]piperidin-4-yl]ethylphosphonous acid?

The canonical SMILES for 2-[1-[7-methoxy-4-oxo-3-(1H-pyrrole-3-carbonyl)pyrido[3,4-d]pyridazin-5-yl]piperidin-4-yl]ethylphosphonous acid is COc1cc2cnn(C(=O)c3cc[nH]c3)c(=O)c2c(N2CCC(CCP(O)O)CC2)n1.

What is the InChIKey of 2-[1-[7-methoxy-4-oxo-3-(1H-pyrrole-3-carbonyl)pyrido[3,4-d]pyridazin-5-yl]piperidin-4-yl]ethylphosphonous acid?

The InChIKey is PRPFVVBVVCDCPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N5O5P/c1-30-16-10-15-12-22-25(19(26)14-2-6-21-11-14)20(27)17(15)18(23-16)24-7-3-13(4-8-24)5-9-31(28)29/h2,6,10-13,21,28-29H,3-5,7-9H2,1H3.

What are the key properties of 2-[1-[7-methoxy-4-oxo-3-(1H-pyrrole-3-carbonyl)pyrido[3,4-d]pyridazin-5-yl]piperidin-4-yl]ethylphosphonous acid?

2-[1-[7-methoxy-4-oxo-3-(1H-pyrrole-3-carbonyl)pyrido[3,4-d]pyridazin-5-yl]piperidin-4-yl]ethylphosphonous acid has a molecular weight of 445.42 g/mol, XLogP of 1.72, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[7-methoxy-4-oxo-3-(1H-pyrrole-3-carbonyl)pyrido[3,4-d]pyridazin-5-yl]piperidin-4-yl]ethylphosphonous acid is sourced from PubChem (CID 176918395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).