(1R,11bR)-4-(4-methylphenyl)sulfonyl-1-phenyl-2,6,7,11b-tetrahydro-1H-pyridazino[6,1-a]isoquinolin-3-one

C25H24N2O3S — CID 91826608

IUPAC(1R,11bR)-4-(4-methylphenyl)sulfonyl-1-phenyl-2,6,7,11b-tetrahydro-1H-pyridazino[6,1-a]isoquinolin-3-one
SMILESCc1ccc(S(=O)(=O)N2C(=O)C[C@H](c3ccccc3)[C@@H]3c4ccccc4CCN32)cc1
InChIInChI=1S/C25H24N2O3S/c1-18-11-13-21(14-12-18)31(29,30)27-24(28)17-23(19-7-3-2-4-8-19)25-22-10-6-5-9-20(22)15-16-26(25)27/h2-14,23,25H,15-17H2,1H3/t23-,25+/m1/s1
InChIKeyLLAJSOMKGSTTTI-NOZRDPDXSA-N
MW432.55 g/mol
LogP4.21
Rot. Bonds3

About (1R,11bR)-4-(4-methylphenyl)sulfonyl-1-phenyl-2,6,7,11b-tetrahydro-1H-pyridazino[6,1-a]isoquinolin-3-one

(1R,11bR)-4-(4-methylphenyl)sulfonyl-1-phenyl-2,6,7,11b-tetrahydro-1H-pyridazino[6,1-a]isoquinolin-3-one (PubChem CID 91826608) has the molecular formula C25H24N2O3S and a molecular weight of 432.55 g/mol. Its IUPAC name is (1R,11bR)-4-(4-methylphenyl)sulfonyl-1-phenyl-2,6,7,11b-tetrahydro-1H-pyridazino[6,1-a]isoquinolin-3-one.

Molecular Properties

Compound Name(1R,11bR)-4-(4-methylphenyl)sulfonyl-1-phenyl-2,6,7,11b-tetrahydro-1H-pyridazino[6,1-a]isoquinolin-3-one
PubChem CID91826608
Molecular FormulaC25H24N2O3S
Molecular Weight432.55 g/mol
Exact Mass432.15
IUPAC Name(1R,11bR)-4-(4-methylphenyl)sulfonyl-1-phenyl-2,6,7,11b-tetrahydro-1H-pyridazino[6,1-a]isoquinolin-3-one
SMILESCc1ccc(S(=O)(=O)N2C(=O)C[C@H](c3ccccc3)[C@@H]3c4ccccc4CCN32)cc1
InChIInChI=1S/C25H24N2O3S/c1-18-11-13-21(14-12-18)31(29,30)27-24(28)17-23(19-7-3-2-4-8-19)25-22-10-6-5-9-20(22)15-16-26(25)27/h2-14,23,25H,15-17H2,1H3/t23-,25+/m1/s1
InChIKeyLLAJSOMKGSTTTI-NOZRDPDXSA-N
XLogP4.21
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.55
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1R,11bR)-4-(4-methylphenyl)sulfonyl-1-phenyl-2,6,7,11b-tetrahydro-1H-pyridazino[6,1-a]isoquinolin-3-one with MolForge

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Related Compounds

methyl (1R,11bR)-4-(4-methylphenyl)sulfonyl-1-phenyl-1,6,7,11b-tetrahydropyridazino[6,1-a]isoquinoline-2-carboxylate
CID 122375017
1-(4-methylphenyl)sulfonyl-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one
CID 132595782
(4S,5R)-5-ethenyl-7-methyl-1-(4-methylphenyl)sulfonyl-4-phenyl-4,5-dihydro-3H-1-benzazepin-2-one
CID 177419334
1-(4-methylphenyl)sulfonyl-2-phenylpyrrolidin-3-one
CID 86002564
(1R,3R)-1-methyl-2-(4-methylphenyl)sulfonyl-3-phenyl-3,4-dihydro-1H-isoquinoline
CID 15425714
(1R)-1-(4-chlorophenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline
CID 138972942
(3R,4R)-4-ethynyl-1-(4-methylphenyl)sulfonyl-3-phenyl-3,4-dihydro-2H-quinoline
CID 177492850
(2S)-1-(4-methylphenyl)sulfonyl-2-phenylazetidine
CID 16731480
(1S,10bR)-3-benzoyl-1-(4-methylphenyl)-1,5,6,10b-tetrahydropyrazolo[5,1-a]isoquinolin-2-one
CID 132933854
(2S,3S)-1-(4-methylphenyl)sulfonyl-3-phenylpyrrolidin-2-ol
CID 11067091
2-(4-methylphenyl)sulfonyl-3,4-dihydroisoquinolin-1-one
CID 11472135
1,3-bis-(4-methylphenyl)sulfonyl-4-phenyl-1,3-diazinane
CID 164682661

Frequently Asked Questions

What is the IUPAC name of (1R,11bR)-4-(4-methylphenyl)sulfonyl-1-phenyl-2,6,7,11b-tetrahydro-1H-pyridazino[6,1-a]isoquinolin-3-one?
The IUPAC name of (1R,11bR)-4-(4-methylphenyl)sulfonyl-1-phenyl-2,6,7,11b-tetrahydro-1H-pyridazino[6,1-a]isoquinolin-3-one (CID 91826608) is (1R,11bR)-4-(4-methylphenyl)sulfonyl-1-phenyl-2,6,7,11b-tetrahydro-1H-pyridazino[6,1-a]isoquinolin-3-one.
What is the SMILES notation for (1R,11bR)-4-(4-methylphenyl)sulfonyl-1-phenyl-2,6,7,11b-tetrahydro-1H-pyridazino[6,1-a]isoquinolin-3-one?
The canonical SMILES for (1R,11bR)-4-(4-methylphenyl)sulfonyl-1-phenyl-2,6,7,11b-tetrahydro-1H-pyridazino[6,1-a]isoquinolin-3-one is Cc1ccc(S(=O)(=O)N2C(=O)C[C@H](c3ccccc3)[C@@H]3c4ccccc4CCN32)cc1.
What is the InChIKey of (1R,11bR)-4-(4-methylphenyl)sulfonyl-1-phenyl-2,6,7,11b-tetrahydro-1H-pyridazino[6,1-a]isoquinolin-3-one?
The InChIKey is LLAJSOMKGSTTTI-NOZRDPDXSA-N. The full InChI is InChI=1S/C25H24N2O3S/c1-18-11-13-21(14-12-18)31(29,30)27-24(28)17-23(19-7-3-2-4-8-19)25-22-10-6-5-9-20(22)15-16-26(25)27/h2-14,23,25H,15-17H2,1H3/t23-,25+/m1/s1.
What are the key properties of (1R,11bR)-4-(4-methylphenyl)sulfonyl-1-phenyl-2,6,7,11b-tetrahydro-1H-pyridazino[6,1-a]isoquinolin-3-one?
(1R,11bR)-4-(4-methylphenyl)sulfonyl-1-phenyl-2,6,7,11b-tetrahydro-1H-pyridazino[6,1-a]isoquinolin-3-one has a molecular weight of 432.55 g/mol, XLogP of 4.21, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,11bR)-4-(4-methylphenyl)sulfonyl-1-phenyl-2,6,7,11b-tetrahydro-1H-pyridazino[6,1-a]isoquinolin-3-one is sourced from PubChem (CID 91826608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).