2-[1-[5-methoxy-3-[2-(oxan-3-yl)-2-oxoethyl]-4-oxopyrido[3,4-d]pyridazin-7-yl]piperidin-4-yl]ethylphosphonic acid

C22H31N4O7P — CID 176918306

IUPAC2-[1-[5-methoxy-3-[2-(oxan-3-yl)-2-oxoethyl]-4-oxopyrido[3,4-d]pyridazin-7-yl]piperidin-4-yl]ethylphosphonic acid
SMILESCOc1nc(N2CCC(CCP(=O)(O)O)CC2)cc2cnn(CC(=O)C3CCCOC3)c(=O)c12
InChIInChI=1S/C22H31N4O7P/c1-32-21-20-17(12-23-26(22(20)28)13-18(27)16-3-2-9-33-14-16)11-19(24-21)25-7-4-15(5-8-25)6-10-34(29,30)31/h11-12,15-16H,2-10,13-14H2,1H3,(H2,29,30,31)
InChIKeyDLKWGYDETASFJD-UHFFFAOYSA-N
MW494.49 g/mol
LogP1.58
Rot. Bonds8

About 2-[1-[5-methoxy-3-[2-(oxan-3-yl)-2-oxoethyl]-4-oxopyrido[3,4-d]pyridazin-7-yl]piperidin-4-yl]ethylphosphonic acid

2-[1-[5-methoxy-3-[2-(oxan-3-yl)-2-oxoethyl]-4-oxopyrido[3,4-d]pyridazin-7-yl]piperidin-4-yl]ethylphosphonic acid (PubChem CID 176918306) has the molecular formula C22H31N4O7P and a molecular weight of 494.49 g/mol. Its IUPAC name is 2-[1-[5-methoxy-3-[2-(oxan-3-yl)-2-oxoethyl]-4-oxopyrido[3,4-d]pyridazin-7-yl]piperidin-4-yl]ethylphosphonic acid.

Molecular Properties

Compound Name2-[1-[5-methoxy-3-[2-(oxan-3-yl)-2-oxoethyl]-4-oxopyrido[3,4-d]pyridazin-7-yl]piperidin-4-yl]ethylphosphonic acid
PubChem CID176918306
Molecular FormulaC22H31N4O7P
Molecular Weight494.49 g/mol
Exact Mass494.19
IUPAC Name2-[1-[5-methoxy-3-[2-(oxan-3-yl)-2-oxoethyl]-4-oxopyrido[3,4-d]pyridazin-7-yl]piperidin-4-yl]ethylphosphonic acid
SMILESCOc1nc(N2CCC(CCP(=O)(O)O)CC2)cc2cnn(CC(=O)C3CCCOC3)c(=O)c12
InChIInChI=1S/C22H31N4O7P/c1-32-21-20-17(12-23-26(22(20)28)13-18(27)16-3-2-9-33-14-16)11-19(24-21)25-7-4-15(5-8-25)6-10-34(29,30)31/h11-12,15-16H,2-10,13-14H2,1H3,(H2,29,30,31)
InChIKeyDLKWGYDETASFJD-UHFFFAOYSA-N
XLogP1.58
TPSA144.08 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.49
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[5-methoxy-3-[2-(oxan-3-yl)-2-oxoethyl]-4-oxopyrido[3,4-d]pyridazin-7-yl]piperidin-4-yl]ethylphosphonic acid?
The IUPAC name of 2-[1-[5-methoxy-3-[2-(oxan-3-yl)-2-oxoethyl]-4-oxopyrido[3,4-d]pyridazin-7-yl]piperidin-4-yl]ethylphosphonic acid (CID 176918306) is 2-[1-[5-methoxy-3-[2-(oxan-3-yl)-2-oxoethyl]-4-oxopyrido[3,4-d]pyridazin-7-yl]piperidin-4-yl]ethylphosphonic acid.
What is the SMILES notation for 2-[1-[5-methoxy-3-[2-(oxan-3-yl)-2-oxoethyl]-4-oxopyrido[3,4-d]pyridazin-7-yl]piperidin-4-yl]ethylphosphonic acid?
The canonical SMILES for 2-[1-[5-methoxy-3-[2-(oxan-3-yl)-2-oxoethyl]-4-oxopyrido[3,4-d]pyridazin-7-yl]piperidin-4-yl]ethylphosphonic acid is COc1nc(N2CCC(CCP(=O)(O)O)CC2)cc2cnn(CC(=O)C3CCCOC3)c(=O)c12.
What is the InChIKey of 2-[1-[5-methoxy-3-[2-(oxan-3-yl)-2-oxoethyl]-4-oxopyrido[3,4-d]pyridazin-7-yl]piperidin-4-yl]ethylphosphonic acid?
The InChIKey is DLKWGYDETASFJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N4O7P/c1-32-21-20-17(12-23-26(22(20)28)13-18(27)16-3-2-9-33-14-16)11-19(24-21)25-7-4-15(5-8-25)6-10-34(29,30)31/h11-12,15-16H,2-10,13-14H2,1H3,(H2,29,30,31).
What are the key properties of 2-[1-[5-methoxy-3-[2-(oxan-3-yl)-2-oxoethyl]-4-oxopyrido[3,4-d]pyridazin-7-yl]piperidin-4-yl]ethylphosphonic acid?
2-[1-[5-methoxy-3-[2-(oxan-3-yl)-2-oxoethyl]-4-oxopyrido[3,4-d]pyridazin-7-yl]piperidin-4-yl]ethylphosphonic acid has a molecular weight of 494.49 g/mol, XLogP of 1.58, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[5-methoxy-3-[2-(oxan-3-yl)-2-oxoethyl]-4-oxopyrido[3,4-d]pyridazin-7-yl]piperidin-4-yl]ethylphosphonic acid is sourced from PubChem (CID 176918306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).