(6aR,7R,12aS)-11-bromo-5-(4-methylphenyl)sulfonyl-7-phenyl-6a,7,12,12a-tetrahydro-6H-quinolino[4,3-b][1,5]naphthyridine

C28H24BrN3O2S — CID 162666975

IUPAC(6aR,7R,12aS)-11-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)c4nccc(Br)c4N[C@@H]3c3ccccc32)cc1
InChIInChI=1S/C28H24BrN3O2S/c1-18-11-13-20(14-12-18)35(33,34)32-17-22-25(19-7-3-2-4-8-19)28-27(23(29)15-16-30-28)31-26(22)21-9-5-6-10-24(21)32/h2-16,22,25-26,31H,17H2,1H3/t22-,25-,26+/m0/s1
InChIKeyVCVFJONBDXSUPI-UCGXPXSYSA-N
MW546.49 g/mol
LogP6.28
Rot. Bonds3

About (6aR,7R,12aS)-11-bromo-5-(4-methylphenyl)sulfonyl-7-phenyl-6a,7,12,12a-tetrahydro-6H-quinolino[4,3-b][1,5]naphthyridine

(6aR,7R,12aS)-11-bromo-5-(4-methylphenyl)sulfonyl-7-phenyl-6a,7,12,12a-tetrahydro-6H-quinolino[4,3-b][1,5]naphthyridine (PubChem CID 162666975) has the molecular formula C28H24BrN3O2S and a molecular weight of 546.49 g/mol. Its IUPAC name is (6aR,7R,12aS)-11-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)-11-bromo-5-(4-methylphenyl)sulfonyl-7-phenyl-6a,7,12,12a-tetrahydro-6H-quinolino[4,3-b][1,5]naphthyridine
PubChem CID162666975
Molecular FormulaC28H24BrN3O2S
Molecular Weight546.49 g/mol
Exact Mass545.08
IUPAC Name(6aR,7R,12aS)-11-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)c4nccc(Br)c4N[C@@H]3c3ccccc32)cc1
InChIInChI=1S/C28H24BrN3O2S/c1-18-11-13-20(14-12-18)35(33,34)32-17-22-25(19-7-3-2-4-8-19)28-27(23(29)15-16-30-28)31-26(22)21-9-5-6-10-24(21)32/h2-16,22,25-26,31H,17H2,1H3/t22-,25-,26+/m0/s1
InChIKeyVCVFJONBDXSUPI-UCGXPXSYSA-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

Analyze (6aR,7R,12aS)-11-bromo-5-(4-methylphenyl)sulfonyl-7-phenyl-6a,7,12,12a-tetrahydro-6H-quinolino[4,3-b][1,5]naphthyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6aR,7R,12aS)-11-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)-11-bromo-5-(4-methylphenyl)sulfonyl-7-phenyl-6a,7,12,12a-tetrahydro-6H-quinolino[4,3-b][1,5]naphthyridine (CID 162666975) is (6aR,7R,12aS)-11-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)-11-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)-11-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)c4nccc(Br)c4N[C@@H]3c3ccccc32)cc1.
What is the InChIKey of (6aR,7R,12aS)-11-bromo-5-(4-methylphenyl)sulfonyl-7-phenyl-6a,7,12,12a-tetrahydro-6H-quinolino[4,3-b][1,5]naphthyridine?
The InChIKey is VCVFJONBDXSUPI-UCGXPXSYSA-N. The full InChI is InChI=1S/C28H24BrN3O2S/c1-18-11-13-20(14-12-18)35(33,34)32-17-22-25(19-7-3-2-4-8-19)28-27(23(29)15-16-30-28)31-26(22)21-9-5-6-10-24(21)32/h2-16,22,25-26,31H,17H2,1H3/t22-,25-,26+/m0/s1.
What are the key properties of (6aR,7R,12aS)-11-bromo-5-(4-methylphenyl)sulfonyl-7-phenyl-6a,7,12,12a-tetrahydro-6H-quinolino[4,3-b][1,5]naphthyridine?
(6aR,7R,12aS)-11-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)-11-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 162666975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).