5-[6-(4-methoxyphenyl)pyridazin-3-yl]-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;4-methylbenzenesulfonic acid

C25H30N4O4S — CID 56663654

IUPAC5-[6-(4-methoxyphenyl)pyridazin-3-yl]-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;4-methylbenzenesulfonic acid
SMILESCOc1ccc(-c2ccc(N3CC4CN(C)CC4C3)nn2)cc1.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C18H22N4O.C7H8O3S/c1-21-9-14-11-22(12-15(14)10-21)18-8-7-17(19-20-18)13-3-5-16(23-2)6-4-13;1-6-2-4-7(5-3-6)11(8,9)10/h3-8,14-15H,9-12H2,1-2H3;2-5H,1H3,(H,8,9,10)
InChIKeyVBLZFRIZOVOAOP-UHFFFAOYSA-N
MW482.61 g/mol
LogP3.39
Rot. Bonds4

About 5-[6-(4-methoxyphenyl)pyridazin-3-yl]-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;4-methylbenzenesulfonic acid

5-[6-(4-methoxyphenyl)pyridazin-3-yl]-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;4-methylbenzenesulfonic acid (PubChem CID 56663654) has the molecular formula C25H30N4O4S and a molecular weight of 482.61 g/mol. Its IUPAC name is 5-[6-(4-methoxyphenyl)pyridazin-3-yl]-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;4-methylbenzenesulfonic acid.

Molecular Properties

Compound Name5-[6-(4-methoxyphenyl)pyridazin-3-yl]-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;4-methylbenzenesulfonic acid
PubChem CID56663654
Molecular FormulaC25H30N4O4S
Molecular Weight482.61 g/mol
Exact Mass482.20
IUPAC Name5-[6-(4-methoxyphenyl)pyridazin-3-yl]-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;4-methylbenzenesulfonic acid
SMILESCOc1ccc(-c2ccc(N3CC4CN(C)CC4C3)nn2)cc1.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C18H22N4O.C7H8O3S/c1-21-9-14-11-22(12-15(14)10-21)18-8-7-17(19-20-18)13-3-5-16(23-2)6-4-13;1-6-2-4-7(5-3-6)11(8,9)10/h3-8,14-15H,9-12H2,1-2H3;2-5H,1H3,(H,8,9,10)
InChIKeyVBLZFRIZOVOAOP-UHFFFAOYSA-N
XLogP3.39
TPSA95.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.61
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

(1S,5S)-3-[6-(4-bromophenyl)pyridazin-3-yl]-6-methyl-3,6-diazabicyclo[3.2.0]heptane;4-methylbenzenesulfonic acid
CID 159203340
(3aS,6aR)-2-ethyl-5-(6-phenylpyridazin-3-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;4-methylbenzenesulfonic acid
CID 44592634
4-methylbenzenesulfonic acid;8-methyl-3-(6-phenylpyridazin-3-yl)-3,8-diazabicyclo[4.2.0]octane
CID 87292824
2-methyl-5-(6-phenylpyridazin-3-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;dihydrochloride
CID 67162119
3-(4-methoxyphenyl)-6-pyrrolidin-1-ylpyridazine
CID 101436801
N-(4-methoxyphenyl)-1-[6-(4-methylphenyl)pyridazin-3-yl]piperidine-4-carboxamide
CID 53025290
N-[(2R)-butan-2-yl]-4-methoxy-N-[2-[4-[6-(4-methylphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]benzenesulfonamide
CID 98373568
4-methoxy-N-[4-[6-(4-methylpiperidin-1-yl)pyridazin-3-yl]phenyl]benzenesulfonamide
CID 26843069
(3S)-N-(4-methoxyphenyl)-1-[6-(4-methylphenyl)pyridazin-3-yl]piperidine-3-carboxamide
CID 93055834
3-(4-methoxyphenyl)-6-(3-methoxypyrrolidin-1-yl)pyridazine
CID 108773106
[1-[6-(4-methoxyphenyl)pyridazin-3-yl]piperidin-4-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
CID 121071926
methyl 1-[6-(4-methoxyphenyl)pyridazin-3-yl]piperidine-3-carboxylate
CID 108773382

Frequently Asked Questions

What is the IUPAC name of 5-[6-(4-methoxyphenyl)pyridazin-3-yl]-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;4-methylbenzenesulfonic acid?
The IUPAC name of 5-[6-(4-methoxyphenyl)pyridazin-3-yl]-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;4-methylbenzenesulfonic acid (CID 56663654) is 5-[6-(4-methoxyphenyl)pyridazin-3-yl]-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;4-methylbenzenesulfonic acid.
What is the SMILES notation for 5-[6-(4-methoxyphenyl)pyridazin-3-yl]-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;4-methylbenzenesulfonic acid?
The canonical SMILES for 5-[6-(4-methoxyphenyl)pyridazin-3-yl]-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;4-methylbenzenesulfonic acid is COc1ccc(-c2ccc(N3CC4CN(C)CC4C3)nn2)cc1.Cc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 5-[6-(4-methoxyphenyl)pyridazin-3-yl]-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;4-methylbenzenesulfonic acid?
The InChIKey is VBLZFRIZOVOAOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O.C7H8O3S/c1-21-9-14-11-22(12-15(14)10-21)18-8-7-17(19-20-18)13-3-5-16(23-2)6-4-13;1-6-2-4-7(5-3-6)11(8,9)10/h3-8,14-15H,9-12H2,1-2H3;2-5H,1H3,(H,8,9,10).
What are the key properties of 5-[6-(4-methoxyphenyl)pyridazin-3-yl]-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;4-methylbenzenesulfonic acid?
5-[6-(4-methoxyphenyl)pyridazin-3-yl]-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;4-methylbenzenesulfonic acid has a molecular weight of 482.61 g/mol, XLogP of 3.39, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-(4-methoxyphenyl)pyridazin-3-yl]-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;4-methylbenzenesulfonic acid is sourced from PubChem (CID 56663654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).