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

C18H25N4O6P — CID 176918338

IUPAC2-[1-[5-methoxy-3-(2-methoxy-2-oxoethyl)-4-oxopyrido[3,4-d]pyridazin-7-yl]piperidin-4-yl]ethylphosphonous acid
SMILESCOC(=O)Cn1ncc2cc(N3CCC(CCP(O)O)CC3)nc(OC)c2c1=O
InChIInChI=1S/C18H25N4O6P/c1-27-15(23)11-22-18(24)16-13(10-19-22)9-14(20-17(16)28-2)21-6-3-12(4-7-21)5-8-29(25)26/h9-10,12,25-26H,3-8,11H2,1-2H3
InChIKeyQKAFLJQQJWGYSC-UHFFFAOYSA-N
MW424.39 g/mol
LogP0.88
Rot. Bonds7

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

2-[1-[5-methoxy-3-(2-methoxy-2-oxoethyl)-4-oxopyrido[3,4-d]pyridazin-7-yl]piperidin-4-yl]ethylphosphonous acid (PubChem CID 176918338) has the molecular formula C18H25N4O6P and a molecular weight of 424.39 g/mol. Its IUPAC name is 2-[1-[5-methoxy-3-(2-methoxy-2-oxoethyl)-4-oxopyrido[3,4-d]pyridazin-7-yl]piperidin-4-yl]ethylphosphonous acid.

Molecular Properties

Compound Name2-[1-[5-methoxy-3-(2-methoxy-2-oxoethyl)-4-oxopyrido[3,4-d]pyridazin-7-yl]piperidin-4-yl]ethylphosphonous acid
PubChem CID176918338
Molecular FormulaC18H25N4O6P
Molecular Weight424.39 g/mol
Exact Mass424.15
IUPAC Name2-[1-[5-methoxy-3-(2-methoxy-2-oxoethyl)-4-oxopyrido[3,4-d]pyridazin-7-yl]piperidin-4-yl]ethylphosphonous acid
SMILESCOC(=O)Cn1ncc2cc(N3CCC(CCP(O)O)CC3)nc(OC)c2c1=O
InChIInChI=1S/C18H25N4O6P/c1-27-15(23)11-22-18(24)16-13(10-19-22)9-14(20-17(16)28-2)21-6-3-12(4-7-21)5-8-29(25)26/h9-10,12,25-26H,3-8,11H2,1-2H3
InChIKeyQKAFLJQQJWGYSC-UHFFFAOYSA-N
XLogP0.88
TPSA127.01 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.39
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

2-[1-[3-(fluoromethyl)-5-methoxy-4-oxopyrido[3,4-d]pyridazin-7-yl]piperidin-4-yl]ethylphosphonous acid
CID 176918221
2-[1-[5-methoxy-3-[2-(4-methoxyphenyl)-2-oxoethyl]-4-oxopyrido[3,4-d]pyridazin-7-yl]piperidin-4-yl]ethylphosphonous acid
CID 176918396
2-[1-[3-[2-(3,4-difluorophenyl)-2-oxoethyl]-5-methoxy-4-oxopyrido[3,4-d]pyridazin-7-yl]piperidin-4-yl]ethylphosphonous acid
CID 176918451
2-[1-[5-methoxy-3-[2-(5-methylfuran-2-yl)acetyl]-4-oxopyrido[3,4-d]pyridazin-7-yl]piperidin-4-yl]ethylphosphonous acid
CID 176918517
2-[1-[3-(2-anilino-2-oxoethyl)-5-methoxy-4-oxopyrido[3,4-d]pyridazin-7-yl]piperidin-4-yl]ethylphosphonic acid
CID 176918350
2-[1-[5-methoxy-3-(2-methoxyethyl)-4-oxopyrido[3,4-d]pyridazin-7-yl]piperidin-4-yl]ethylphosphonic acid
CID 176918585
2-[1-(4-cyclopropyloxy-5-methoxypyrido[3,4-d]pyridazin-7-yl)piperidin-4-yl]ethylphosphonous acid
CID 176918610
2-[1-[5-methoxy-3-[2-(4-methylthiophen-2-yl)-2-oxoethyl]-4-oxopyrido[3,4-d]pyridazin-7-yl]piperidin-4-yl]ethylphosphonic acid
CID 176918291
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
2-[1-[5-methoxy-4-oxo-3-(2-pyridin-2-ylacetyl)pyrido[3,4-d]pyridazin-7-yl]piperidin-4-yl]ethylphosphonic acid
CID 176918430
2-[1-[3-[(3,4-dihydroxyphenyl)methyl]-7-methoxy-4-oxopyrido[3,4-d]pyridazin-5-yl]piperidin-4-yl]ethylphosphonous acid
CID 176918305
2-[1-(7-methoxy-3-methylsulfonyl-4-oxopyrido[3,4-d]pyridazin-5-yl)piperidin-4-yl]ethylphosphonous acid
CID 176918550

Frequently Asked Questions

What is the IUPAC name of 2-[1-[5-methoxy-3-(2-methoxy-2-oxoethyl)-4-oxopyrido[3,4-d]pyridazin-7-yl]piperidin-4-yl]ethylphosphonous acid?
The IUPAC name of 2-[1-[5-methoxy-3-(2-methoxy-2-oxoethyl)-4-oxopyrido[3,4-d]pyridazin-7-yl]piperidin-4-yl]ethylphosphonous acid (CID 176918338) is 2-[1-[5-methoxy-3-(2-methoxy-2-oxoethyl)-4-oxopyrido[3,4-d]pyridazin-7-yl]piperidin-4-yl]ethylphosphonous acid.
What is the SMILES notation for 2-[1-[5-methoxy-3-(2-methoxy-2-oxoethyl)-4-oxopyrido[3,4-d]pyridazin-7-yl]piperidin-4-yl]ethylphosphonous acid?
The canonical SMILES for 2-[1-[5-methoxy-3-(2-methoxy-2-oxoethyl)-4-oxopyrido[3,4-d]pyridazin-7-yl]piperidin-4-yl]ethylphosphonous acid is COC(=O)Cn1ncc2cc(N3CCC(CCP(O)O)CC3)nc(OC)c2c1=O.
What is the InChIKey of 2-[1-[5-methoxy-3-(2-methoxy-2-oxoethyl)-4-oxopyrido[3,4-d]pyridazin-7-yl]piperidin-4-yl]ethylphosphonous acid?
The InChIKey is QKAFLJQQJWGYSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N4O6P/c1-27-15(23)11-22-18(24)16-13(10-19-22)9-14(20-17(16)28-2)21-6-3-12(4-7-21)5-8-29(25)26/h9-10,12,25-26H,3-8,11H2,1-2H3.
What are the key properties of 2-[1-[5-methoxy-3-(2-methoxy-2-oxoethyl)-4-oxopyrido[3,4-d]pyridazin-7-yl]piperidin-4-yl]ethylphosphonous acid?
2-[1-[5-methoxy-3-(2-methoxy-2-oxoethyl)-4-oxopyrido[3,4-d]pyridazin-7-yl]piperidin-4-yl]ethylphosphonous acid has a molecular weight of 424.39 g/mol, XLogP of 0.88, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[5-methoxy-3-(2-methoxy-2-oxoethyl)-4-oxopyrido[3,4-d]pyridazin-7-yl]piperidin-4-yl]ethylphosphonous acid is sourced from PubChem (CID 176918338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).