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

C16H23N4O6PS — CID 176918550

IUPAC2-[1-(7-methoxy-3-methylsulfonyl-4-oxopyrido[3,4-d]pyridazin-5-yl)piperidin-4-yl]ethylphosphonous acid
SMILESCOc1cc2cnn(S(C)(=O)=O)c(=O)c2c(N2CCC(CCP(O)O)CC2)n1
InChIInChI=1S/C16H23N4O6PS/c1-26-13-9-12-10-17-20(28(2,24)25)16(21)14(12)15(18-13)19-6-3-11(4-7-19)5-8-27(22)23/h9-11,22-23H,3-8H2,1-2H3
InChIKeyYRFWXKXXHXVJEO-UHFFFAOYSA-N
MW430.42 g/mol
LogP0.51
Rot. Bonds6

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

2-[1-(7-methoxy-3-methylsulfonyl-4-oxopyrido[3,4-d]pyridazin-5-yl)piperidin-4-yl]ethylphosphonous acid (PubChem CID 176918550) has the molecular formula C16H23N4O6PS and a molecular weight of 430.42 g/mol. Its IUPAC name is 2-[1-(7-methoxy-3-methylsulfonyl-4-oxopyrido[3,4-d]pyridazin-5-yl)piperidin-4-yl]ethylphosphonous acid.

Molecular Properties

Compound Name2-[1-(7-methoxy-3-methylsulfonyl-4-oxopyrido[3,4-d]pyridazin-5-yl)piperidin-4-yl]ethylphosphonous acid
PubChem CID176918550
Molecular FormulaC16H23N4O6PS
Molecular Weight430.42 g/mol
Exact Mass430.11
IUPAC Name2-[1-(7-methoxy-3-methylsulfonyl-4-oxopyrido[3,4-d]pyridazin-5-yl)piperidin-4-yl]ethylphosphonous acid
SMILESCOc1cc2cnn(S(C)(=O)=O)c(=O)c2c(N2CCC(CCP(O)O)CC2)n1
InChIInChI=1S/C16H23N4O6PS/c1-26-13-9-12-10-17-20(28(2,24)25)16(21)14(12)15(18-13)19-6-3-11(4-7-19)5-8-27(22)23/h9-11,22-23H,3-8H2,1-2H3
InChIKeyYRFWXKXXHXVJEO-UHFFFAOYSA-N
XLogP0.51
TPSA134.85 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.42
LogP ≤ 50.51
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-[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
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-[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-[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-methoxy-2-oxoethyl)-4-oxopyrido[3,4-d]pyridazin-7-yl]piperidin-4-yl]ethylphosphonous acid
CID 176918338
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
5-[4-(2-aminoethyl)piperidin-1-yl]-7-methoxy-3H-pyrido[3,4-d]pyridazin-4-one
CID 176918498
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-(5-methylfuran-2-yl)acetyl]-4-oxopyrido[3,4-d]pyridazin-7-yl]piperidin-4-yl]ethylphosphonous acid
CID 176918517
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

Frequently Asked Questions

What is the IUPAC name of 2-[1-(7-methoxy-3-methylsulfonyl-4-oxopyrido[3,4-d]pyridazin-5-yl)piperidin-4-yl]ethylphosphonous acid?
The IUPAC name of 2-[1-(7-methoxy-3-methylsulfonyl-4-oxopyrido[3,4-d]pyridazin-5-yl)piperidin-4-yl]ethylphosphonous acid (CID 176918550) is 2-[1-(7-methoxy-3-methylsulfonyl-4-oxopyrido[3,4-d]pyridazin-5-yl)piperidin-4-yl]ethylphosphonous acid.
What is the SMILES notation for 2-[1-(7-methoxy-3-methylsulfonyl-4-oxopyrido[3,4-d]pyridazin-5-yl)piperidin-4-yl]ethylphosphonous acid?
The canonical SMILES for 2-[1-(7-methoxy-3-methylsulfonyl-4-oxopyrido[3,4-d]pyridazin-5-yl)piperidin-4-yl]ethylphosphonous acid is COc1cc2cnn(S(C)(=O)=O)c(=O)c2c(N2CCC(CCP(O)O)CC2)n1.
What is the InChIKey of 2-[1-(7-methoxy-3-methylsulfonyl-4-oxopyrido[3,4-d]pyridazin-5-yl)piperidin-4-yl]ethylphosphonous acid?
The InChIKey is YRFWXKXXHXVJEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N4O6PS/c1-26-13-9-12-10-17-20(28(2,24)25)16(21)14(12)15(18-13)19-6-3-11(4-7-19)5-8-27(22)23/h9-11,22-23H,3-8H2,1-2H3.
What are the key properties of 2-[1-(7-methoxy-3-methylsulfonyl-4-oxopyrido[3,4-d]pyridazin-5-yl)piperidin-4-yl]ethylphosphonous acid?
2-[1-(7-methoxy-3-methylsulfonyl-4-oxopyrido[3,4-d]pyridazin-5-yl)piperidin-4-yl]ethylphosphonous acid has a molecular weight of 430.42 g/mol, XLogP of 0.51, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(7-methoxy-3-methylsulfonyl-4-oxopyrido[3,4-d]pyridazin-5-yl)piperidin-4-yl]ethylphosphonous acid is sourced from PubChem (CID 176918550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).