[(3aS,4R,9bS)-8-bromo-5-methyl-1-(3-methylphenyl)sulfonyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-4-yl]methanol

C20H23BrN2O3S — CID 54665614

IUPAC[(3aS,4R,9bS)-8-bromo-5-methyl-1-(3-methylphenyl)sulfonyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-4-yl]methanol
SMILESCc1cccc(S(=O)(=O)N2CC[C@@H]3[C@H]2c2cc(Br)ccc2N(C)[C@H]3CO)c1
InChIInChI=1S/C20H23BrN2O3S/c1-13-4-3-5-15(10-13)27(25,26)23-9-8-16-19(12-24)22(2)18-7-6-14(21)11-17(18)20(16)23/h3-7,10-11,16,19-20,24H,8-9,12H2,1-2H3/t16-,19-,20-/m0/s1
InChIKeyZPKPJNAVBKFXPL-VDGAXYAQSA-N
MW451.39 g/mol
LogP3.32
Rot. Bonds3

About [(3aS,4R,9bS)-8-bromo-5-methyl-1-(3-methylphenyl)sulfonyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-4-yl]methanol

[(3aS,4R,9bS)-8-bromo-5-methyl-1-(3-methylphenyl)sulfonyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-4-yl]methanol (PubChem CID 54665614) has the molecular formula C20H23BrN2O3S and a molecular weight of 451.39 g/mol. Its IUPAC name is [(3aS,4R,9bS)-8-bromo-5-methyl-1-(3-methylphenyl)sulfonyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-4-yl]methanol.

Molecular Properties

Compound Name[(3aS,4R,9bS)-8-bromo-5-methyl-1-(3-methylphenyl)sulfonyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-4-yl]methanol
PubChem CID54665614
Molecular FormulaC20H23BrN2O3S
Molecular Weight451.39 g/mol
Exact Mass450.06
IUPAC Name[(3aS,4R,9bS)-8-bromo-5-methyl-1-(3-methylphenyl)sulfonyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-4-yl]methanol
SMILESCc1cccc(S(=O)(=O)N2CC[C@@H]3[C@H]2c2cc(Br)ccc2N(C)[C@H]3CO)c1
InChIInChI=1S/C20H23BrN2O3S/c1-13-4-3-5-15(10-13)27(25,26)23-9-8-16-19(12-24)22(2)18-7-6-14(21)11-17(18)20(16)23/h3-7,10-11,16,19-20,24H,8-9,12H2,1-2H3/t16-,19-,20-/m0/s1
InChIKeyZPKPJNAVBKFXPL-VDGAXYAQSA-N
XLogP3.32
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.39
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(3aS,4R,9bS)-8-bromo-5-methyl-1-(3-methylphenyl)sulfonyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-4-yl]methanol with MolForge

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Related Compounds

[(3aS,4S,9bS)-1-(benzenesulfonyl)-8-bromo-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-4-yl]methanol
CID 54665481
[(3aR,4S,9bR)-8-bromo-1-(3-fluorophenyl)sulfonyl-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-4-yl]methanol
CID 54664851
3-[(3aS,4S,9bS)-1-(benzenesulfonyl)-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-8-yl]benzonitrile
CID 54665807
4-[(3aS,4S,9bS)-1-(3-fluorophenyl)sulfonyl-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-8-yl]benzonitrile
CID 54666198
4-[(3aR,4R,9bR)-1-(3-fluorophenyl)sulfonyl-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-8-yl]benzonitrile
CID 54666199
[(3aS,4R,9bS)-8-(2-fluorophenyl)-1-(2-fluorophenyl)sulfonyl-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-4-yl]methanol
CID 54665826
[(3aR,4S,9bR)-1-(2-methoxyphenyl)sulfonyl-5-methyl-8-phenyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-4-yl]methanol
CID 54666162
[(3aR,4S,9bR)-1-(benzenesulfonyl)-8-bromo-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol
CID 54664902
[(3aS,4R,9bR)-8-bromo-4-(hydroxymethyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-(4-fluorophenyl)methanone
CID 134829704
[(3aR,4S,9bR)-8-(3-methoxyphenyl)-1-(2-methoxyphenyl)sulfonyl-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-4-yl]methanol
CID 54665705
[(3aS,4S,9bS)-8-(2-fluorophenyl)-1-(2-methoxyphenyl)sulfonyl-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-4-yl]methanol
CID 134829800
[1-(3-bromophenyl)sulfonylpyrrolidin-2-yl]methanol
CID 3809437

Frequently Asked Questions

What is the IUPAC name of [(3aS,4R,9bS)-8-bromo-5-methyl-1-(3-methylphenyl)sulfonyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-4-yl]methanol?
The IUPAC name of [(3aS,4R,9bS)-8-bromo-5-methyl-1-(3-methylphenyl)sulfonyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-4-yl]methanol (CID 54665614) is [(3aS,4R,9bS)-8-bromo-5-methyl-1-(3-methylphenyl)sulfonyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-4-yl]methanol.
What is the SMILES notation for [(3aS,4R,9bS)-8-bromo-5-methyl-1-(3-methylphenyl)sulfonyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-4-yl]methanol?
The canonical SMILES for [(3aS,4R,9bS)-8-bromo-5-methyl-1-(3-methylphenyl)sulfonyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-4-yl]methanol is Cc1cccc(S(=O)(=O)N2CC[C@@H]3[C@H]2c2cc(Br)ccc2N(C)[C@H]3CO)c1.
What is the InChIKey of [(3aS,4R,9bS)-8-bromo-5-methyl-1-(3-methylphenyl)sulfonyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-4-yl]methanol?
The InChIKey is ZPKPJNAVBKFXPL-VDGAXYAQSA-N. The full InChI is InChI=1S/C20H23BrN2O3S/c1-13-4-3-5-15(10-13)27(25,26)23-9-8-16-19(12-24)22(2)18-7-6-14(21)11-17(18)20(16)23/h3-7,10-11,16,19-20,24H,8-9,12H2,1-2H3/t16-,19-,20-/m0/s1.
What are the key properties of [(3aS,4R,9bS)-8-bromo-5-methyl-1-(3-methylphenyl)sulfonyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-4-yl]methanol?
[(3aS,4R,9bS)-8-bromo-5-methyl-1-(3-methylphenyl)sulfonyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-4-yl]methanol has a molecular weight of 451.39 g/mol, XLogP of 3.32, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,4R,9bS)-8-bromo-5-methyl-1-(3-methylphenyl)sulfonyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-4-yl]methanol is sourced from PubChem (CID 54665614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).