(1S,5S)-3-[6-(4-bromophenyl)pyridazin-3-yl]-6-methyl-3,6-diazabicyclo[3.2.0]heptane;4-methylbenzenesulfonic acid

C23H25BrN4O3S — CID 159203340

IUPAC(1S,5S)-3-[6-(4-bromophenyl)pyridazin-3-yl]-6-methyl-3,6-diazabicyclo[3.2.0]heptane;4-methylbenzenesulfonic acid
SMILESCN1C[C@H]2CN(c3ccc(-c4ccc(Br)cc4)nn3)C[C@H]21.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C16H17BrN4.C7H8O3S/c1-20-8-12-9-21(10-15(12)20)16-7-6-14(18-19-16)11-2-4-13(17)5-3-11;1-6-2-4-7(5-3-6)11(8,9)10/h2-7,12,15H,8-10H2,1H3;2-5H,1H3,(H,8,9,10)/t12-,15+;/m0./s1
InChIKeyKPOLLKSXHNKEPJ-SBKWZQTDSA-N
MW517.45 g/mol
LogP3.90
Rot. Bonds3

About (1S,5S)-3-[6-(4-bromophenyl)pyridazin-3-yl]-6-methyl-3,6-diazabicyclo[3.2.0]heptane;4-methylbenzenesulfonic acid

(1S,5S)-3-[6-(4-bromophenyl)pyridazin-3-yl]-6-methyl-3,6-diazabicyclo[3.2.0]heptane;4-methylbenzenesulfonic acid (PubChem CID 159203340) has the molecular formula C23H25BrN4O3S and a molecular weight of 517.45 g/mol. Its IUPAC name is (1S,5S)-3-[6-(4-bromophenyl)pyridazin-3-yl]-6-methyl-3,6-diazabicyclo[3.2.0]heptane;4-methylbenzenesulfonic acid.

Molecular Properties

Compound Name(1S,5S)-3-[6-(4-bromophenyl)pyridazin-3-yl]-6-methyl-3,6-diazabicyclo[3.2.0]heptane;4-methylbenzenesulfonic acid
PubChem CID159203340
Molecular FormulaC23H25BrN4O3S
Molecular Weight517.45 g/mol
Exact Mass516.08
IUPAC Name(1S,5S)-3-[6-(4-bromophenyl)pyridazin-3-yl]-6-methyl-3,6-diazabicyclo[3.2.0]heptane;4-methylbenzenesulfonic acid
SMILESCN1C[C@H]2CN(c3ccc(-c4ccc(Br)cc4)nn3)C[C@H]21.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C16H17BrN4.C7H8O3S/c1-20-8-12-9-21(10-15(12)20)16-7-6-14(18-19-16)11-2-4-13(17)5-3-11;1-6-2-4-7(5-3-6)11(8,9)10/h2-7,12,15H,8-10H2,1H3;2-5H,1H3,(H,8,9,10)/t12-,15+;/m0./s1
InChIKeyKPOLLKSXHNKEPJ-SBKWZQTDSA-N
XLogP3.90
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.45
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-methylbenzenesulfonic acid;8-methyl-3-(6-phenylpyridazin-3-yl)-3,8-diazabicyclo[4.2.0]octane
CID 87292824
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
(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-[6-(6-methyl-3,6-diazabicyclo[3.2.0]heptan-3-yl)pyridazin-3-yl]phenyl]hydrazine
CID 141156493
[(3R)-1-[6-(4-methylphenyl)pyridazin-3-yl]piperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 93055749
tert-butyl (1S,5R)-3-(6-phenylpyridazin-3-yl)-3,6-diazabicyclo[3.2.0]heptane-6-carboxylate
CID 86597317
2-methyl-5-(6-phenylpyridazin-3-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;dihydrochloride
CID 67162119
4-[6-[(1S)-6-methyl-3,6-diazabicyclo[3.2.0]heptan-3-yl]pyridazin-3-yl]-1H-indole
CID 123362451
4-methylbenzenesulfonic acid
CID 157221593
(E)-but-2-enedioic acid;3-[6-[(1R,5R)-6-methyl-3,6-diazabicyclo[3.2.0]heptan-3-yl]pyridazin-3-yl]-1H-indole
CID 162339514
1,4-diazabicyclo[2.2.2]octane;bis(4-methylbenzenesulfonic acid)
CID 131887991
N-(4-methylphenyl)-4-(6-pyrrolidin-1-ylpyridazin-3-yl)benzamide
CID 53098734

Frequently Asked Questions

What is the IUPAC name of (1S,5S)-3-[6-(4-bromophenyl)pyridazin-3-yl]-6-methyl-3,6-diazabicyclo[3.2.0]heptane;4-methylbenzenesulfonic acid?
The IUPAC name of (1S,5S)-3-[6-(4-bromophenyl)pyridazin-3-yl]-6-methyl-3,6-diazabicyclo[3.2.0]heptane;4-methylbenzenesulfonic acid (CID 159203340) is (1S,5S)-3-[6-(4-bromophenyl)pyridazin-3-yl]-6-methyl-3,6-diazabicyclo[3.2.0]heptane;4-methylbenzenesulfonic acid.
What is the SMILES notation for (1S,5S)-3-[6-(4-bromophenyl)pyridazin-3-yl]-6-methyl-3,6-diazabicyclo[3.2.0]heptane;4-methylbenzenesulfonic acid?
The canonical SMILES for (1S,5S)-3-[6-(4-bromophenyl)pyridazin-3-yl]-6-methyl-3,6-diazabicyclo[3.2.0]heptane;4-methylbenzenesulfonic acid is CN1C[C@H]2CN(c3ccc(-c4ccc(Br)cc4)nn3)C[C@H]21.Cc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of (1S,5S)-3-[6-(4-bromophenyl)pyridazin-3-yl]-6-methyl-3,6-diazabicyclo[3.2.0]heptane;4-methylbenzenesulfonic acid?
The InChIKey is KPOLLKSXHNKEPJ-SBKWZQTDSA-N. The full InChI is InChI=1S/C16H17BrN4.C7H8O3S/c1-20-8-12-9-21(10-15(12)20)16-7-6-14(18-19-16)11-2-4-13(17)5-3-11;1-6-2-4-7(5-3-6)11(8,9)10/h2-7,12,15H,8-10H2,1H3;2-5H,1H3,(H,8,9,10)/t12-,15+;/m0./s1.
What are the key properties of (1S,5S)-3-[6-(4-bromophenyl)pyridazin-3-yl]-6-methyl-3,6-diazabicyclo[3.2.0]heptane;4-methylbenzenesulfonic acid?
(1S,5S)-3-[6-(4-bromophenyl)pyridazin-3-yl]-6-methyl-3,6-diazabicyclo[3.2.0]heptane;4-methylbenzenesulfonic acid has a molecular weight of 517.45 g/mol, XLogP of 3.90, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S)-3-[6-(4-bromophenyl)pyridazin-3-yl]-6-methyl-3,6-diazabicyclo[3.2.0]heptane;4-methylbenzenesulfonic acid is sourced from PubChem (CID 159203340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).