[7-chloro-2-[1-(6-methyl-2-pyridinyl)ethyl]-1,10-dioxo-5H-pyridazino[4,5-b]quinolin-4-yl] methanesulfonate

C20H17ClN4O5S — CID 91516685

IUPAC[7-chloro-2-[1-(6-methyl-2-pyridinyl)ethyl]-1,10-dioxo-5H-pyridazino[4,5-b]quinolin-4-yl] methanesulfonate
SMILESCc1cccc(C(C)n2nc(OS(C)(=O)=O)c3[nH]c4cc(Cl)ccc4c(=O)c3c2=O)n1
InChIInChI=1S/C20H17ClN4O5S/c1-10-5-4-6-14(22-10)11(2)25-20(27)16-17(19(24-25)30-31(3,28)29)23-15-9-12(21)7-8-13(15)18(16)26/h4-9,11H,1-3H3,(H,23,26)
InChIKeyNZZSTGSJAUDEPY-UHFFFAOYSA-N
MW460.90 g/mol
LogP2.54
Rot. Bonds4

About [7-chloro-2-[1-(6-methyl-2-pyridinyl)ethyl]-1,10-dioxo-5H-pyridazino[4,5-b]quinolin-4-yl] methanesulfonate

[7-chloro-2-[1-(6-methyl-2-pyridinyl)ethyl]-1,10-dioxo-5H-pyridazino[4,5-b]quinolin-4-yl] methanesulfonate (PubChem CID 91516685) has the molecular formula C20H17ClN4O5S and a molecular weight of 460.90 g/mol. Its IUPAC name is [7-chloro-2-[1-(6-methyl-2-pyridinyl)ethyl]-1,10-dioxo-5H-pyridazino[4,5-b]quinolin-4-yl] methanesulfonate.

Molecular Properties

Compound Name[7-chloro-2-[1-(6-methyl-2-pyridinyl)ethyl]-1,10-dioxo-5H-pyridazino[4,5-b]quinolin-4-yl] methanesulfonate
PubChem CID91516685
Molecular FormulaC20H17ClN4O5S
Molecular Weight460.90 g/mol
Exact Mass460.06
IUPAC Name[7-chloro-2-[1-(6-methyl-2-pyridinyl)ethyl]-1,10-dioxo-5H-pyridazino[4,5-b]quinolin-4-yl] methanesulfonate
SMILESCc1cccc(C(C)n2nc(OS(C)(=O)=O)c3[nH]c4cc(Cl)ccc4c(=O)c3c2=O)n1
InChIInChI=1S/C20H17ClN4O5S/c1-10-5-4-6-14(22-10)11(2)25-20(27)16-17(19(24-25)30-31(3,28)29)23-15-9-12(21)7-8-13(15)18(16)26/h4-9,11H,1-3H3,(H,23,26)
InChIKeyNZZSTGSJAUDEPY-UHFFFAOYSA-N
XLogP2.54
TPSA124.01 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.90
LogP ≤ 52.54
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'}

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Related Compounds

[7-chloro-1,10-dioxo-2-(3-pyridin-3-ylprop-2-ynyl)-5H-pyridazino[4,5-b]quinolin-4-yl] methanesulfonate
CID 87983858
7-chloro-3-(3-methoxyphenyl)-2,5-dihydropyridazino[4,5-b]quinoline-1,4,10-trione
CID 22006225
sodium 7-chloro-2-(4-methoxy-2-methylphenyl)-1,10-dioxo-5H-pyridazino[4,5-b]quinolin-4-olate
CID 23697239
methyl 4-[1-(7-chloro-1,4,10-trioxo-3,5-dihydropyridazino[4,5-b]quinolin-2-yl)ethyl]benzoate
CID 10180799
7-chloro-2-[2-(2-chloro-3-pyridinyl)ethyl]-3,5-dihydropyridazino[4,5-b]quinoline-1,4,10-trione
CID 91097737
7-chloro-3-hydroxy-2-methyl-1H-quinolin-4-one
CID 70376894
7-chloro-3-(4-methylphenyl)sulfonyl-1H-quinazoline-2,4-dione
CID 18971383
7-chloro-2-[2-(4-methoxyanilino)ethyl]-3,5-dihydropyridazino[4,5-b]quinoline-1,4,10-trione
CID 22006279
7-chloro-2-(4,5,6,7-tetrahydro-1H-inden-4-yl)-3,5-dihydropyridazino[4,5-b]quinoline-1,4,10-trione
CID 20745739
8-chloro-4-iodo-3-methoxy-1H-1-benzazepine-2,5-dione
CID 18980002
3,11-dichloro-5,12-dihydroquinolino[2,3-b]acridine-7,14-dione
CID 58880554
7-chloro-3-propan-2-yl-1H-quinazoline-2,4-dione
CID 117261622

Frequently Asked Questions

What is the IUPAC name of [7-chloro-2-[1-(6-methyl-2-pyridinyl)ethyl]-1,10-dioxo-5H-pyridazino[4,5-b]quinolin-4-yl] methanesulfonate?
The IUPAC name of [7-chloro-2-[1-(6-methyl-2-pyridinyl)ethyl]-1,10-dioxo-5H-pyridazino[4,5-b]quinolin-4-yl] methanesulfonate (CID 91516685) is [7-chloro-2-[1-(6-methyl-2-pyridinyl)ethyl]-1,10-dioxo-5H-pyridazino[4,5-b]quinolin-4-yl] methanesulfonate.
What is the SMILES notation for [7-chloro-2-[1-(6-methyl-2-pyridinyl)ethyl]-1,10-dioxo-5H-pyridazino[4,5-b]quinolin-4-yl] methanesulfonate?
The canonical SMILES for [7-chloro-2-[1-(6-methyl-2-pyridinyl)ethyl]-1,10-dioxo-5H-pyridazino[4,5-b]quinolin-4-yl] methanesulfonate is Cc1cccc(C(C)n2nc(OS(C)(=O)=O)c3[nH]c4cc(Cl)ccc4c(=O)c3c2=O)n1.
What is the InChIKey of [7-chloro-2-[1-(6-methyl-2-pyridinyl)ethyl]-1,10-dioxo-5H-pyridazino[4,5-b]quinolin-4-yl] methanesulfonate?
The InChIKey is NZZSTGSJAUDEPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN4O5S/c1-10-5-4-6-14(22-10)11(2)25-20(27)16-17(19(24-25)30-31(3,28)29)23-15-9-12(21)7-8-13(15)18(16)26/h4-9,11H,1-3H3,(H,23,26).
What are the key properties of [7-chloro-2-[1-(6-methyl-2-pyridinyl)ethyl]-1,10-dioxo-5H-pyridazino[4,5-b]quinolin-4-yl] methanesulfonate?
[7-chloro-2-[1-(6-methyl-2-pyridinyl)ethyl]-1,10-dioxo-5H-pyridazino[4,5-b]quinolin-4-yl] methanesulfonate has a molecular weight of 460.90 g/mol, XLogP of 2.54, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [7-chloro-2-[1-(6-methyl-2-pyridinyl)ethyl]-1,10-dioxo-5H-pyridazino[4,5-b]quinolin-4-yl] methanesulfonate is sourced from PubChem (CID 91516685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).