(6aR,7R,12aS)-9-bromo-5-(4-methylphenyl)sulfonyl-7-phenyl-6a,7,12,12a-tetrahydro-6H-quinolino[4,3-b][1,5]naphthyridine

C28H24BrN3O2S — CID 162673281

IUPAC(6aR,7R,12aS)-9-bromo-5-(4-methylphenyl)sulfonyl-7-phenyl-6a,7,12,12a-tetrahydro-6H-quinolino[4,3-b][1,5]naphthyridine
SMILESCc1ccc(S(=O)(=O)N2C[C@H]3[C@H](c4ccccc4)c4nc(Br)ccc4N[C@@H]3c3ccccc32)cc1
InChIInChI=1S/C28H24BrN3O2S/c1-18-11-13-20(14-12-18)35(33,34)32-17-22-26(19-7-3-2-4-8-19)28-23(15-16-25(29)31-28)30-27(22)21-9-5-6-10-24(21)32/h2-16,22,26-27,30H,17H2,1H3/t22-,26-,27+/m0/s1
InChIKeyWOTILRHHXDPEQX-WDDWZANVSA-N
MW546.49 g/mol
LogP6.28
Rot. Bonds3

About (6aR,7R,12aS)-9-bromo-5-(4-methylphenyl)sulfonyl-7-phenyl-6a,7,12,12a-tetrahydro-6H-quinolino[4,3-b][1,5]naphthyridine

(6aR,7R,12aS)-9-bromo-5-(4-methylphenyl)sulfonyl-7-phenyl-6a,7,12,12a-tetrahydro-6H-quinolino[4,3-b][1,5]naphthyridine (PubChem CID 162673281) has the molecular formula C28H24BrN3O2S and a molecular weight of 546.49 g/mol. Its IUPAC name is (6aR,7R,12aS)-9-bromo-5-(4-methylphenyl)sulfonyl-7-phenyl-6a,7,12,12a-tetrahydro-6H-quinolino[4,3-b][1,5]naphthyridine.

Molecular Properties

Compound Name(6aR,7R,12aS)-9-bromo-5-(4-methylphenyl)sulfonyl-7-phenyl-6a,7,12,12a-tetrahydro-6H-quinolino[4,3-b][1,5]naphthyridine
PubChem CID162673281
Molecular FormulaC28H24BrN3O2S
Molecular Weight546.49 g/mol
Exact Mass545.08
IUPAC Name(6aR,7R,12aS)-9-bromo-5-(4-methylphenyl)sulfonyl-7-phenyl-6a,7,12,12a-tetrahydro-6H-quinolino[4,3-b][1,5]naphthyridine
SMILESCc1ccc(S(=O)(=O)N2C[C@H]3[C@H](c4ccccc4)c4nc(Br)ccc4N[C@@H]3c3ccccc32)cc1
InChIInChI=1S/C28H24BrN3O2S/c1-18-11-13-20(14-12-18)35(33,34)32-17-22-26(19-7-3-2-4-8-19)28-23(15-16-25(29)31-28)30-27(22)21-9-5-6-10-24(21)32/h2-16,22,26-27,30H,17H2,1H3/t22-,26-,27+/m0/s1
InChIKeyWOTILRHHXDPEQX-WDDWZANVSA-N
XLogP6.28
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.49
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

(6aR,7R,12aS)-5-(4-methylphenyl)sulfonyl-7-phenyl-6a,7,12,12a-tetrahydro-6H-quinolino[4,3-b][1,8]naphthyridine
CID 164626964
6-(4-methylphenyl)sulfonyl-4-phenyl-1,2,4,4a,5,10b-hexahydropyrano[3,4-c]quinoline
CID 102587358
(3R,4R)-4-ethynyl-1-(4-methylphenyl)sulfonyl-3-phenyl-3,4-dihydro-2H-quinoline
CID 177492850
3-methoxy-1-(4-methylphenyl)sulfonyl-2,3-dihydroindole
CID 71662647
4-(3-fluorophenyl)-6-(4-methylphenyl)sulfonyl-1,2,4,4a,5,10b-hexahydropyrano[3,4-c]quinoline
CID 102587365
1-(4-methylphenyl)sulfonyl-3-(1-naphthalen-2-ylethenyl)-3,4-dihydro-2H-quinolin-4-ol
CID 134954263
(3S)-3-(4-methylphenyl)sulfanyl-1-(4-methylphenyl)sulfonyl-2,3-dihydroindole
CID 139092648
4-(4-methylphenyl)sulfonyl-2-phenyl-2,3-dihydro-1,4-benzoxazine
CID 86212473
3-[fluoro(phenyl)methyl]-1-(4-methylphenyl)sulfonyl-2,3-dihydroindole
CID 154713489
4-[[(3R)-3-methyl-2,3-dihydroindol-1-yl]sulfonyl]benzoic acid
CID 95578841
(1aR)-4-(4-methylphenyl)sulfonyl-1a,2,3,8b-tetrahydrooxireno[2,3-d][1]benzazepine
CID 89273802
4-[[(3S)-3-methyl-2,3-dihydroindol-1-yl]sulfonyl]benzoic acid
CID 95578840

Frequently Asked Questions

What is the IUPAC name of (6aR,7R,12aS)-9-bromo-5-(4-methylphenyl)sulfonyl-7-phenyl-6a,7,12,12a-tetrahydro-6H-quinolino[4,3-b][1,5]naphthyridine?
The IUPAC name of (6aR,7R,12aS)-9-bromo-5-(4-methylphenyl)sulfonyl-7-phenyl-6a,7,12,12a-tetrahydro-6H-quinolino[4,3-b][1,5]naphthyridine (CID 162673281) is (6aR,7R,12aS)-9-bromo-5-(4-methylphenyl)sulfonyl-7-phenyl-6a,7,12,12a-tetrahydro-6H-quinolino[4,3-b][1,5]naphthyridine.
What is the SMILES notation for (6aR,7R,12aS)-9-bromo-5-(4-methylphenyl)sulfonyl-7-phenyl-6a,7,12,12a-tetrahydro-6H-quinolino[4,3-b][1,5]naphthyridine?
The canonical SMILES for (6aR,7R,12aS)-9-bromo-5-(4-methylphenyl)sulfonyl-7-phenyl-6a,7,12,12a-tetrahydro-6H-quinolino[4,3-b][1,5]naphthyridine is Cc1ccc(S(=O)(=O)N2C[C@H]3[C@H](c4ccccc4)c4nc(Br)ccc4N[C@@H]3c3ccccc32)cc1.
What is the InChIKey of (6aR,7R,12aS)-9-bromo-5-(4-methylphenyl)sulfonyl-7-phenyl-6a,7,12,12a-tetrahydro-6H-quinolino[4,3-b][1,5]naphthyridine?
The InChIKey is WOTILRHHXDPEQX-WDDWZANVSA-N. The full InChI is InChI=1S/C28H24BrN3O2S/c1-18-11-13-20(14-12-18)35(33,34)32-17-22-26(19-7-3-2-4-8-19)28-23(15-16-25(29)31-28)30-27(22)21-9-5-6-10-24(21)32/h2-16,22,26-27,30H,17H2,1H3/t22-,26-,27+/m0/s1.
What are the key properties of (6aR,7R,12aS)-9-bromo-5-(4-methylphenyl)sulfonyl-7-phenyl-6a,7,12,12a-tetrahydro-6H-quinolino[4,3-b][1,5]naphthyridine?
(6aR,7R,12aS)-9-bromo-5-(4-methylphenyl)sulfonyl-7-phenyl-6a,7,12,12a-tetrahydro-6H-quinolino[4,3-b][1,5]naphthyridine has a molecular weight of 546.49 g/mol, XLogP of 6.28, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,7R,12aS)-9-bromo-5-(4-methylphenyl)sulfonyl-7-phenyl-6a,7,12,12a-tetrahydro-6H-quinolino[4,3-b][1,5]naphthyridine is sourced from PubChem (CID 162673281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).