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

C22H27N4O6PS — CID 176918291

IUPAC2-[1-[5-methoxy-3-[2-(4-methylthiophen-2-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)c3cc(C)cs3)c(=O)c12
InChIInChI=1S/C22H27N4O6PS/c1-14-9-18(34-13-14)17(27)12-26-22(28)20-16(11-23-26)10-19(24-21(20)32-2)25-6-3-15(4-7-25)5-8-33(29,30)31/h9-11,13,15H,3-8,12H2,1-2H3,(H2,29,30,31)
InChIKeyKMHATYAZHUFBGL-UHFFFAOYSA-N
MW506.52 g/mol
LogP2.84
Rot. Bonds8

About 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

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 (PubChem CID 176918291) has the molecular formula C22H27N4O6PS and a molecular weight of 506.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[1-[5-methoxy-3-[2-(4-methylthiophen-2-yl)-2-oxoethyl]-4-oxopyrido[3,4-d]pyridazin-7-yl]piperidin-4-yl]ethylphosphonic acid
PubChem CID176918291
Molecular FormulaC22H27N4O6PS
Molecular Weight506.52 g/mol
Exact Mass506.14
IUPAC Name2-[1-[5-methoxy-3-[2-(4-methylthiophen-2-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)c3cc(C)cs3)c(=O)c12
InChIInChI=1S/C22H27N4O6PS/c1-14-9-18(34-13-14)17(27)12-26-22(28)20-16(11-23-26)10-19(24-21(20)32-2)25-6-3-15(4-7-25)5-8-33(29,30)31/h9-11,13,15H,3-8,12H2,1-2H3,(H2,29,30,31)
InChIKeyKMHATYAZHUFBGL-UHFFFAOYSA-N
XLogP2.84
TPSA134.85 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.52
LogP ≤ 52.84
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-[5-methoxy-3-(2-methoxyethyl)-4-oxopyrido[3,4-d]pyridazin-7-yl]piperidin-4-yl]ethylphosphonic acid
CID 176918585
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-(oxan-3-yl)-2-oxoethyl]-4-oxopyrido[3,4-d]pyridazin-7-yl]piperidin-4-yl]ethylphosphonic acid
CID 176918306
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-[5-methoxy-3-(2-methoxy-2-oxoethyl)-4-oxopyrido[3,4-d]pyridazin-7-yl]piperidin-4-yl]ethylphosphonous acid
CID 176918338
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-[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-[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-(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
4-methyl-N-[(1-pyrazin-2-ylpiperidin-4-yl)methyl]thiophene-2-carboxamide
CID 71786550
2-[1-(4-cyclopropyloxy-5-methoxypyrido[3,4-d]pyridazin-7-yl)piperidin-4-yl]ethylphosphonous acid
CID 176918610

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1nc(N2CCC(CCP(=O)(O)O)CC2)cc2cnn(CC(=O)c3cc(C)cs3)c(=O)c12.
What is the InChIKey of 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?
The InChIKey is KMHATYAZHUFBGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N4O6PS/c1-14-9-18(34-13-14)17(27)12-26-22(28)20-16(11-23-26)10-19(24-21(20)32-2)25-6-3-15(4-7-25)5-8-33(29,30)31/h9-11,13,15H,3-8,12H2,1-2H3,(H2,29,30,31).
What are the key properties of 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?
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 has a molecular weight of 506.52 g/mol, XLogP of 2.84, 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-(4-methylthiophen-2-yl)-2-oxoethyl]-4-oxopyrido[3,4-d]pyridazin-7-yl]piperidin-4-yl]ethylphosphonic acid is sourced from PubChem (CID 176918291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).