[7-chloro-1,10-dioxo-2-(3-pyridin-3-ylprop-2-ynyl)-5H-pyridazino[4,5-b]quinolin-4-yl] methanesulfonate

C20H13ClN4O5S — CID 87983858

IUPAC[7-chloro-1,10-dioxo-2-(3-pyridin-3-ylprop-2-ynyl)-5H-pyridazino[4,5-b]quinolin-4-yl] methanesulfonate
SMILESCS(=O)(=O)Oc1nn(CC#Cc2cccnc2)c(=O)c2c(=O)c3ccc(Cl)cc3[nH]c12
InChIInChI=1S/C20H13ClN4O5S/c1-31(28,29)30-19-17-16(18(26)14-7-6-13(21)10-15(14)23-17)20(27)25(24-19)9-3-5-12-4-2-8-22-11-12/h2,4,6-8,10-11H,9H2,1H3,(H,23,26)
InChIKeySWFWEJFBOONTPY-UHFFFAOYSA-N
MW456.87 g/mol
LogP1.68
Rot. Bonds3

About [7-chloro-1,10-dioxo-2-(3-pyridin-3-ylprop-2-ynyl)-5H-pyridazino[4,5-b]quinolin-4-yl] methanesulfonate

[7-chloro-1,10-dioxo-2-(3-pyridin-3-ylprop-2-ynyl)-5H-pyridazino[4,5-b]quinolin-4-yl] methanesulfonate (PubChem CID 87983858) has the molecular formula C20H13ClN4O5S and a molecular weight of 456.87 g/mol. Its IUPAC name is [7-chloro-1,10-dioxo-2-(3-pyridin-3-ylprop-2-ynyl)-5H-pyridazino[4,5-b]quinolin-4-yl] methanesulfonate.

Molecular Properties

Compound Name[7-chloro-1,10-dioxo-2-(3-pyridin-3-ylprop-2-ynyl)-5H-pyridazino[4,5-b]quinolin-4-yl] methanesulfonate
PubChem CID87983858
Molecular FormulaC20H13ClN4O5S
Molecular Weight456.87 g/mol
Exact Mass456.03
IUPAC Name[7-chloro-1,10-dioxo-2-(3-pyridin-3-ylprop-2-ynyl)-5H-pyridazino[4,5-b]quinolin-4-yl] methanesulfonate
SMILESCS(=O)(=O)Oc1nn(CC#Cc2cccnc2)c(=O)c2c(=O)c3ccc(Cl)cc3[nH]c12
InChIInChI=1S/C20H13ClN4O5S/c1-31(28,29)30-19-17-16(18(26)14-7-6-13(21)10-15(14)23-17)20(27)25(24-19)9-3-5-12-4-2-8-22-11-12/h2,4,6-8,10-11H,9H2,1H3,(H,23,26)
InChIKeySWFWEJFBOONTPY-UHFFFAOYSA-N
XLogP1.68
TPSA124.01 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.87
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [7-chloro-1,10-dioxo-2-(3-pyridin-3-ylprop-2-ynyl)-5H-pyridazino[4,5-b]quinolin-4-yl] methanesulfonate?
The IUPAC name of [7-chloro-1,10-dioxo-2-(3-pyridin-3-ylprop-2-ynyl)-5H-pyridazino[4,5-b]quinolin-4-yl] methanesulfonate (CID 87983858) is [7-chloro-1,10-dioxo-2-(3-pyridin-3-ylprop-2-ynyl)-5H-pyridazino[4,5-b]quinolin-4-yl] methanesulfonate.
What is the SMILES notation for [7-chloro-1,10-dioxo-2-(3-pyridin-3-ylprop-2-ynyl)-5H-pyridazino[4,5-b]quinolin-4-yl] methanesulfonate?
The canonical SMILES for [7-chloro-1,10-dioxo-2-(3-pyridin-3-ylprop-2-ynyl)-5H-pyridazino[4,5-b]quinolin-4-yl] methanesulfonate is CS(=O)(=O)Oc1nn(CC#Cc2cccnc2)c(=O)c2c(=O)c3ccc(Cl)cc3[nH]c12.
What is the InChIKey of [7-chloro-1,10-dioxo-2-(3-pyridin-3-ylprop-2-ynyl)-5H-pyridazino[4,5-b]quinolin-4-yl] methanesulfonate?
The InChIKey is SWFWEJFBOONTPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClN4O5S/c1-31(28,29)30-19-17-16(18(26)14-7-6-13(21)10-15(14)23-17)20(27)25(24-19)9-3-5-12-4-2-8-22-11-12/h2,4,6-8,10-11H,9H2,1H3,(H,23,26).
What are the key properties of [7-chloro-1,10-dioxo-2-(3-pyridin-3-ylprop-2-ynyl)-5H-pyridazino[4,5-b]quinolin-4-yl] methanesulfonate?
[7-chloro-1,10-dioxo-2-(3-pyridin-3-ylprop-2-ynyl)-5H-pyridazino[4,5-b]quinolin-4-yl] methanesulfonate has a molecular weight of 456.87 g/mol, XLogP of 1.68, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [7-chloro-1,10-dioxo-2-(3-pyridin-3-ylprop-2-ynyl)-5H-pyridazino[4,5-b]quinolin-4-yl] methanesulfonate is sourced from PubChem (CID 87983858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).