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

C22H27N4O6P — CID 176918305

IUPAC2-[1-[3-[(3,4-dihydroxyphenyl)methyl]-7-methoxy-4-oxopyrido[3,4-d]pyridazin-5-yl]piperidin-4-yl]ethylphosphonous acid
SMILESCOc1cc2cnn(Cc3ccc(O)c(O)c3)c(=O)c2c(N2CCC(CCP(O)O)CC2)n1
InChIInChI=1S/C22H27N4O6P/c1-32-19-11-16-12-23-26(13-15-2-3-17(27)18(28)10-15)22(29)20(16)21(24-19)25-7-4-14(5-8-25)6-9-33(30)31/h2-3,10-12,14,27-28,30-31H,4-9,13H2,1H3
InChIKeyROABNEVFTAXGNW-UHFFFAOYSA-N
MW474.45 g/mol
LogP2.16
Rot. Bonds7

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

2-[1-[3-[(3,4-dihydroxyphenyl)methyl]-7-methoxy-4-oxopyrido[3,4-d]pyridazin-5-yl]piperidin-4-yl]ethylphosphonous acid (PubChem CID 176918305) has the molecular formula C22H27N4O6P and a molecular weight of 474.45 g/mol. Its IUPAC name is 2-[1-[3-[(3,4-dihydroxyphenyl)methyl]-7-methoxy-4-oxopyrido[3,4-d]pyridazin-5-yl]piperidin-4-yl]ethylphosphonous acid.

Molecular Properties

Compound Name2-[1-[3-[(3,4-dihydroxyphenyl)methyl]-7-methoxy-4-oxopyrido[3,4-d]pyridazin-5-yl]piperidin-4-yl]ethylphosphonous acid
PubChem CID176918305
Molecular FormulaC22H27N4O6P
Molecular Weight474.45 g/mol
Exact Mass474.17
IUPAC Name2-[1-[3-[(3,4-dihydroxyphenyl)methyl]-7-methoxy-4-oxopyrido[3,4-d]pyridazin-5-yl]piperidin-4-yl]ethylphosphonous acid
SMILESCOc1cc2cnn(Cc3ccc(O)c(O)c3)c(=O)c2c(N2CCC(CCP(O)O)CC2)n1
InChIInChI=1S/C22H27N4O6P/c1-32-19-11-16-12-23-26(13-15-2-3-17(27)18(28)10-15)22(29)20(16)21(24-19)25-7-4-14(5-8-25)6-9-33(30)31/h2-3,10-12,14,27-28,30-31H,4-9,13H2,1H3
InChIKeyROABNEVFTAXGNW-UHFFFAOYSA-N
XLogP2.16
TPSA141.17 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.45
LogP ≤ 52.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

2-[1-(7-methoxy-3-methylsulfonyl-4-oxopyrido[3,4-d]pyridazin-5-yl)piperidin-4-yl]ethylphosphonous acid
CID 176918550
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-[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-[5-methoxy-3-[2-(4-methoxyphenyl)-2-oxoethyl]-4-oxopyrido[3,4-d]pyridazin-7-yl]piperidin-4-yl]ethylphosphonous acid
CID 176918396
5-[4-(2-aminoethyl)piperidin-1-yl]-7-methoxy-3H-pyrido[3,4-d]pyridazin-4-one
CID 176918498
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-[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

Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-[(3,4-dihydroxyphenyl)methyl]-7-methoxy-4-oxopyrido[3,4-d]pyridazin-5-yl]piperidin-4-yl]ethylphosphonous acid?
The IUPAC name of 2-[1-[3-[(3,4-dihydroxyphenyl)methyl]-7-methoxy-4-oxopyrido[3,4-d]pyridazin-5-yl]piperidin-4-yl]ethylphosphonous acid (CID 176918305) is 2-[1-[3-[(3,4-dihydroxyphenyl)methyl]-7-methoxy-4-oxopyrido[3,4-d]pyridazin-5-yl]piperidin-4-yl]ethylphosphonous acid.
What is the SMILES notation for 2-[1-[3-[(3,4-dihydroxyphenyl)methyl]-7-methoxy-4-oxopyrido[3,4-d]pyridazin-5-yl]piperidin-4-yl]ethylphosphonous acid?
The canonical SMILES for 2-[1-[3-[(3,4-dihydroxyphenyl)methyl]-7-methoxy-4-oxopyrido[3,4-d]pyridazin-5-yl]piperidin-4-yl]ethylphosphonous acid is COc1cc2cnn(Cc3ccc(O)c(O)c3)c(=O)c2c(N2CCC(CCP(O)O)CC2)n1.
What is the InChIKey of 2-[1-[3-[(3,4-dihydroxyphenyl)methyl]-7-methoxy-4-oxopyrido[3,4-d]pyridazin-5-yl]piperidin-4-yl]ethylphosphonous acid?
The InChIKey is ROABNEVFTAXGNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N4O6P/c1-32-19-11-16-12-23-26(13-15-2-3-17(27)18(28)10-15)22(29)20(16)21(24-19)25-7-4-14(5-8-25)6-9-33(30)31/h2-3,10-12,14,27-28,30-31H,4-9,13H2,1H3.
What are the key properties of 2-[1-[3-[(3,4-dihydroxyphenyl)methyl]-7-methoxy-4-oxopyrido[3,4-d]pyridazin-5-yl]piperidin-4-yl]ethylphosphonous acid?
2-[1-[3-[(3,4-dihydroxyphenyl)methyl]-7-methoxy-4-oxopyrido[3,4-d]pyridazin-5-yl]piperidin-4-yl]ethylphosphonous acid has a molecular weight of 474.45 g/mol, XLogP of 2.16, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[3-[(3,4-dihydroxyphenyl)methyl]-7-methoxy-4-oxopyrido[3,4-d]pyridazin-5-yl]piperidin-4-yl]ethylphosphonous acid is sourced from PubChem (CID 176918305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).