2-[1-[5-methoxy-4-oxo-3-(2-pyridin-2-ylacetyl)pyrido[3,4-d]pyridazin-7-yl]piperidin-4-yl]ethylphosphonic acid

C22H26N5O6P — CID 176918430

IUPAC2-[1-[5-methoxy-4-oxo-3-(2-pyridin-2-ylacetyl)pyrido[3,4-d]pyridazin-7-yl]piperidin-4-yl]ethylphosphonic acid
SMILESCOc1nc(N2CCC(CCP(=O)(O)O)CC2)cc2cnn(C(=O)Cc3ccccn3)c(=O)c12
InChIInChI=1S/C22H26N5O6P/c1-33-21-20-16(14-24-27(22(20)29)19(28)13-17-4-2-3-8-23-17)12-18(25-21)26-9-5-15(6-10-26)7-11-34(30,31)32/h2-4,8,12,14-15H,5-7,9-11,13H2,1H3,(H2,30,31,32)
InChIKeyJHFYNUICGAGVLW-UHFFFAOYSA-N
MW487.45 g/mol
LogP1.86
Rot. Bonds7

About 2-[1-[5-methoxy-4-oxo-3-(2-pyridin-2-ylacetyl)pyrido[3,4-d]pyridazin-7-yl]piperidin-4-yl]ethylphosphonic acid

2-[1-[5-methoxy-4-oxo-3-(2-pyridin-2-ylacetyl)pyrido[3,4-d]pyridazin-7-yl]piperidin-4-yl]ethylphosphonic acid (PubChem CID 176918430) has the molecular formula C22H26N5O6P and a molecular weight of 487.45 g/mol. Its IUPAC name is 2-[1-[5-methoxy-4-oxo-3-(2-pyridin-2-ylacetyl)pyrido[3,4-d]pyridazin-7-yl]piperidin-4-yl]ethylphosphonic acid.

Molecular Properties

Compound Name2-[1-[5-methoxy-4-oxo-3-(2-pyridin-2-ylacetyl)pyrido[3,4-d]pyridazin-7-yl]piperidin-4-yl]ethylphosphonic acid
PubChem CID176918430
Molecular FormulaC22H26N5O6P
Molecular Weight487.45 g/mol
Exact Mass487.16
IUPAC Name2-[1-[5-methoxy-4-oxo-3-(2-pyridin-2-ylacetyl)pyrido[3,4-d]pyridazin-7-yl]piperidin-4-yl]ethylphosphonic acid
SMILESCOc1nc(N2CCC(CCP(=O)(O)O)CC2)cc2cnn(C(=O)Cc3ccccn3)c(=O)c12
InChIInChI=1S/C22H26N5O6P/c1-33-21-20-16(14-24-27(22(20)29)19(28)13-17-4-2-3-8-23-17)12-18(25-21)26-9-5-15(6-10-26)7-11-34(30,31)32/h2-4,8,12,14-15H,5-7,9-11,13H2,1H3,(H2,30,31,32)
InChIKeyJHFYNUICGAGVLW-UHFFFAOYSA-N
XLogP1.86
TPSA147.74 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.45
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

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-[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-[7-methoxy-3-[2-(5-methylfuran-2-yl)acetyl]-4-oxopyrido[3,4-d]pyridazin-5-yl]piperidin-4-yl]ethylphosphonic acid
CID 176918258
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-(fluoromethyl)-5-methoxy-4-oxopyrido[3,4-d]pyridazin-7-yl]piperidin-4-yl]ethylphosphonous acid
CID 176918221
2-[1-[3-[2-(furan-2-yl)acetyl]-7-methoxy-4-oxopyrido[3,4-d]pyridazin-5-yl]piperidin-4-yl]ethylphosphonous acid
CID 176918237
2-[1-[7-methoxy-3-(naphthalene-2-carbonyl)-4-oxopyrido[3,4-d]pyridazin-5-yl]piperidin-4-yl]ethylphosphonous acid
CID 176918511
2-[1-[7-methoxy-4-oxo-3-(1H-pyrazole-5-carbonyl)pyrido[3,4-d]pyridazin-5-yl]piperidin-4-yl]ethylphosphonous acid
CID 176918275
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
N-[1-(2,6-dimethylpyrimidin-4-yl)piperidin-4-yl]-3-pyridin-2-ylpropanamide
CID 71977381
2-[1-[8-methoxy-2-(2-pyridin-3-ylethenyl)quinazolin-4-yl]piperidin-4-yl]ethylphosphonic acid
CID 175185991

Frequently Asked Questions

What is the IUPAC name of 2-[1-[5-methoxy-4-oxo-3-(2-pyridin-2-ylacetyl)pyrido[3,4-d]pyridazin-7-yl]piperidin-4-yl]ethylphosphonic acid?
The IUPAC name of 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) is 2-[1-[5-methoxy-4-oxo-3-(2-pyridin-2-ylacetyl)pyrido[3,4-d]pyridazin-7-yl]piperidin-4-yl]ethylphosphonic acid.
What is the SMILES notation for 2-[1-[5-methoxy-4-oxo-3-(2-pyridin-2-ylacetyl)pyrido[3,4-d]pyridazin-7-yl]piperidin-4-yl]ethylphosphonic acid?
The canonical SMILES for 2-[1-[5-methoxy-4-oxo-3-(2-pyridin-2-ylacetyl)pyrido[3,4-d]pyridazin-7-yl]piperidin-4-yl]ethylphosphonic acid is COc1nc(N2CCC(CCP(=O)(O)O)CC2)cc2cnn(C(=O)Cc3ccccn3)c(=O)c12.
What is the InChIKey of 2-[1-[5-methoxy-4-oxo-3-(2-pyridin-2-ylacetyl)pyrido[3,4-d]pyridazin-7-yl]piperidin-4-yl]ethylphosphonic acid?
The InChIKey is JHFYNUICGAGVLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N5O6P/c1-33-21-20-16(14-24-27(22(20)29)19(28)13-17-4-2-3-8-23-17)12-18(25-21)26-9-5-15(6-10-26)7-11-34(30,31)32/h2-4,8,12,14-15H,5-7,9-11,13H2,1H3,(H2,30,31,32).
What are the key properties of 2-[1-[5-methoxy-4-oxo-3-(2-pyridin-2-ylacetyl)pyrido[3,4-d]pyridazin-7-yl]piperidin-4-yl]ethylphosphonic acid?
2-[1-[5-methoxy-4-oxo-3-(2-pyridin-2-ylacetyl)pyrido[3,4-d]pyridazin-7-yl]piperidin-4-yl]ethylphosphonic acid has a molecular weight of 487.45 g/mol, XLogP of 1.86, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[5-methoxy-4-oxo-3-(2-pyridin-2-ylacetyl)pyrido[3,4-d]pyridazin-7-yl]piperidin-4-yl]ethylphosphonic acid is sourced from PubChem (CID 176918430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).