2-[1-(7-cyano-4-oxo-3H-pyrido[3,4-d]pyridazin-5-yl)piperidin-4-yl]ethylphosphonous acid

C15H18N5O3P — CID 176918443

IUPAC2-[1-(7-cyano-4-oxo-3H-pyrido[3,4-d]pyridazin-5-yl)piperidin-4-yl]ethylphosphonous acid
SMILESN#Cc1cc2cn[nH]c(=O)c2c(N2CCC(CCP(O)O)CC2)n1
InChIInChI=1S/C15H18N5O3P/c16-8-12-7-11-9-17-19-15(21)13(11)14(18-12)20-4-1-10(2-5-20)3-6-24(22)23/h7,9-10,22-23H,1-6H2,(H,19,21)
InChIKeyIQMVLCXIIOFIRP-UHFFFAOYSA-N
MW347.32 g/mol
LogP1.09
Rot. Bonds4

About 2-[1-(7-cyano-4-oxo-3H-pyrido[3,4-d]pyridazin-5-yl)piperidin-4-yl]ethylphosphonous acid

2-[1-(7-cyano-4-oxo-3H-pyrido[3,4-d]pyridazin-5-yl)piperidin-4-yl]ethylphosphonous acid (PubChem CID 176918443) has the molecular formula C15H18N5O3P and a molecular weight of 347.32 g/mol. Its IUPAC name is 2-[1-(7-cyano-4-oxo-3H-pyrido[3,4-d]pyridazin-5-yl)piperidin-4-yl]ethylphosphonous acid.

Molecular Properties

Compound Name2-[1-(7-cyano-4-oxo-3H-pyrido[3,4-d]pyridazin-5-yl)piperidin-4-yl]ethylphosphonous acid
PubChem CID176918443
Molecular FormulaC15H18N5O3P
Molecular Weight347.32 g/mol
Exact Mass347.11
IUPAC Name2-[1-(7-cyano-4-oxo-3H-pyrido[3,4-d]pyridazin-5-yl)piperidin-4-yl]ethylphosphonous acid
SMILESN#Cc1cc2cn[nH]c(=O)c2c(N2CCC(CCP(O)O)CC2)n1
InChIInChI=1S/C15H18N5O3P/c16-8-12-7-11-9-17-19-15(21)13(11)14(18-12)20-4-1-10(2-5-20)3-6-24(22)23/h7,9-10,22-23H,1-6H2,(H,19,21)
InChIKeyIQMVLCXIIOFIRP-UHFFFAOYSA-N
XLogP1.09
TPSA126.13 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.32
LogP ≤ 51.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-[4-(2-aminoethyl)piperidin-1-yl]-7-methoxy-3H-pyrido[3,4-d]pyridazin-4-one
CID 176918498
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-3-methylsulfonyl-4-oxopyrido[3,4-d]pyridazin-5-yl)piperidin-4-yl]ethylphosphonous acid
CID 176918550
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-4-oxo-3-(1H-pyrrole-3-carbonyl)pyrido[3,4-d]pyridazin-5-yl]piperidin-4-yl]ethylphosphonous acid
CID 176918395
2-[1-[3-(fluoromethyl)-5-methoxy-4-oxopyrido[3,4-d]pyridazin-7-yl]piperidin-4-yl]ethylphosphonous acid
CID 176918221
2-[1-[4-[4-[4-(2-fluoroethyl)piperidin-1-yl]anilino]-5-oxo-6H-pyrimido[4,5-d]pyridazin-2-yl]piperidin-4-yl]acetonitrile
CID 71269198
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-(2-methylquinazolin-4-yl)piperidin-4-yl]ethylphosphonous acid
CID 142542808
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-[4-(2-aminoethyl)piperidin-1-yl]-4-[4-(hydroxymethyl)anilino]-6H-pyrimido[4,5-d]pyridazin-5-one
CID 129196906
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

Frequently Asked Questions

What is the IUPAC name of 2-[1-(7-cyano-4-oxo-3H-pyrido[3,4-d]pyridazin-5-yl)piperidin-4-yl]ethylphosphonous acid?
The IUPAC name of 2-[1-(7-cyano-4-oxo-3H-pyrido[3,4-d]pyridazin-5-yl)piperidin-4-yl]ethylphosphonous acid (CID 176918443) is 2-[1-(7-cyano-4-oxo-3H-pyrido[3,4-d]pyridazin-5-yl)piperidin-4-yl]ethylphosphonous acid.
What is the SMILES notation for 2-[1-(7-cyano-4-oxo-3H-pyrido[3,4-d]pyridazin-5-yl)piperidin-4-yl]ethylphosphonous acid?
The canonical SMILES for 2-[1-(7-cyano-4-oxo-3H-pyrido[3,4-d]pyridazin-5-yl)piperidin-4-yl]ethylphosphonous acid is N#Cc1cc2cn[nH]c(=O)c2c(N2CCC(CCP(O)O)CC2)n1.
What is the InChIKey of 2-[1-(7-cyano-4-oxo-3H-pyrido[3,4-d]pyridazin-5-yl)piperidin-4-yl]ethylphosphonous acid?
The InChIKey is IQMVLCXIIOFIRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N5O3P/c16-8-12-7-11-9-17-19-15(21)13(11)14(18-12)20-4-1-10(2-5-20)3-6-24(22)23/h7,9-10,22-23H,1-6H2,(H,19,21).
What are the key properties of 2-[1-(7-cyano-4-oxo-3H-pyrido[3,4-d]pyridazin-5-yl)piperidin-4-yl]ethylphosphonous acid?
2-[1-(7-cyano-4-oxo-3H-pyrido[3,4-d]pyridazin-5-yl)piperidin-4-yl]ethylphosphonous acid has a molecular weight of 347.32 g/mol, XLogP of 1.09, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(7-cyano-4-oxo-3H-pyrido[3,4-d]pyridazin-5-yl)piperidin-4-yl]ethylphosphonous acid is sourced from PubChem (CID 176918443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).