2-[1-[7-methoxy-3-(naphthalene-2-carbonyl)-4-oxopyrido[3,4-d]pyridazin-5-yl]piperidin-4-yl]ethylphosphonous acid

C26H27N4O5P — CID 176918511

About 2-[1-[7-methoxy-3-(naphthalene-2-carbonyl)-4-oxopyrido[3,4-d]pyridazin-5-yl]piperidin-4-yl]ethylphosphonous acid

2-[1-[7-methoxy-3-(naphthalene-2-carbonyl)-4-oxopyrido[3,4-d]pyridazin-5-yl]piperidin-4-yl]ethylphosphonous acid (PubChem CID 176918511) has the molecular formula C26H27N4O5P and a molecular weight of 506.50 g/mol. Its IUPAC name is 2-[1-[7-methoxy-3-(naphthalene-2-carbonyl)-4-oxopyrido[3,4-d]pyridazin-5-yl]piperidin-4-yl]ethylphosphonous acid.

Molecular Properties

• Compound Name: 2-[1-[7-methoxy-3-(naphthalene-2-carbonyl)-4-oxopyrido[3,4-d]pyridazin-5-yl]piperidin-4-yl]ethylphosphonous acid
• PubChem CID: 176918511
• Molecular Formula: C26H27N4O5P
• Molecular Weight: 506.50 g/mol
• Exact Mass: 506.17
• IUPAC Name: 2-[1-[7-methoxy-3-(naphthalene-2-carbonyl)-4-oxopyrido[3,4-d]pyridazin-5-yl]piperidin-4-yl]ethylphosphonous acid
• SMILES: COc1cc2cnn(C(=O)c3ccc4ccccc4c3)c(=O)c2c(N2CCC(CCP(O)O)CC2)n1
• InChI: InChI=1S/C26H27N4O5P/c1-35-22-15-21-16-27-30(25(31)20-7-6-18-4-2-3-5-19(18)14-20)26(32)23(21)24(28-22)29-11-8-17(9-12-29)10-13-36(33)34/h2-7,14-17,33-34H,8-13H2,1H3
• InChIKey: RYJZBQFNOPPNMB-UHFFFAOYSA-N
• XLogP: 3.54
• TPSA: 117.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.50
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	2
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-3-(naphthalene-2-carbonyl)-4-oxopyrido[3,4-d]pyridazin-5-yl]piperidin-4-yl]ethylphosphonous acid?

The IUPAC name of 2-[1-[7-methoxy-3-(naphthalene-2-carbonyl)-4-oxopyrido[3,4-d]pyridazin-5-yl]piperidin-4-yl]ethylphosphonous acid (CID 176918511) is 2-[1-[7-methoxy-3-(naphthalene-2-carbonyl)-4-oxopyrido[3,4-d]pyridazin-5-yl]piperidin-4-yl]ethylphosphonous acid.

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

The canonical SMILES for 2-[1-[7-methoxy-3-(naphthalene-2-carbonyl)-4-oxopyrido[3,4-d]pyridazin-5-yl]piperidin-4-yl]ethylphosphonous acid is COc1cc2cnn(C(=O)c3ccc4ccccc4c3)c(=O)c2c(N2CCC(CCP(O)O)CC2)n1.

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

The InChIKey is RYJZBQFNOPPNMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N4O5P/c1-35-22-15-21-16-27-30(25(31)20-7-6-18-4-2-3-5-19(18)14-20)26(32)23(21)24(28-22)29-11-8-17(9-12-29)10-13-36(33)34/h2-7,14-17,33-34H,8-13H2,1H3.

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

2-[1-[7-methoxy-3-(naphthalene-2-carbonyl)-4-oxopyrido[3,4-d]pyridazin-5-yl]piperidin-4-yl]ethylphosphonous acid has a molecular weight of 506.50 g/mol, XLogP of 3.54, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[7-methoxy-3-(naphthalene-2-carbonyl)-4-oxopyrido[3,4-d]pyridazin-5-yl]piperidin-4-yl]ethylphosphonous acid is sourced from PubChem (CID 176918511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).