(6aR,7R,12aS)-5-(4-methylphenyl)sulfonyl-7-phenyl-6a,7,12,12a-tetrahydro-6H-quinolino[4,3-b][1,8]naphthyridine

C28H25N3O2S — CID 164626964

IUPAC(6aR,7R,12aS)-5-(4-methylphenyl)sulfonyl-7-phenyl-6a,7,12,12a-tetrahydro-6H-quinolino[4,3-b][1,8]naphthyridine
SMILESCc1ccc(S(=O)(=O)N2C[C@H]3[C@H](c4ccccc4)c4cccnc4N[C@@H]3c3ccccc32)cc1
InChIInChI=1S/C28H25N3O2S/c1-19-13-15-21(16-14-19)34(32,33)31-18-24-26(20-8-3-2-4-9-20)23-11-7-17-29-28(23)30-27(24)22-10-5-6-12-25(22)31/h2-17,24,26-27H,18H2,1H3,(H,29,30)/t24-,26+,27+/m0/s1
InChIKeyWPMBXBQQJIUZEN-WYMJOSIYSA-N
MW467.59 g/mol
LogP5.51
Rot. Bonds3

About (6aR,7R,12aS)-5-(4-methylphenyl)sulfonyl-7-phenyl-6a,7,12,12a-tetrahydro-6H-quinolino[4,3-b][1,8]naphthyridine

(6aR,7R,12aS)-5-(4-methylphenyl)sulfonyl-7-phenyl-6a,7,12,12a-tetrahydro-6H-quinolino[4,3-b][1,8]naphthyridine (PubChem CID 164626964) has the molecular formula C28H25N3O2S and a molecular weight of 467.59 g/mol. Its IUPAC name is (6aR,7R,12aS)-5-(4-methylphenyl)sulfonyl-7-phenyl-6a,7,12,12a-tetrahydro-6H-quinolino[4,3-b][1,8]naphthyridine.

Molecular Properties

Compound Name(6aR,7R,12aS)-5-(4-methylphenyl)sulfonyl-7-phenyl-6a,7,12,12a-tetrahydro-6H-quinolino[4,3-b][1,8]naphthyridine
PubChem CID164626964
Molecular FormulaC28H25N3O2S
Molecular Weight467.59 g/mol
Exact Mass467.17
IUPAC Name(6aR,7R,12aS)-5-(4-methylphenyl)sulfonyl-7-phenyl-6a,7,12,12a-tetrahydro-6H-quinolino[4,3-b][1,8]naphthyridine
SMILESCc1ccc(S(=O)(=O)N2C[C@H]3[C@H](c4ccccc4)c4cccnc4N[C@@H]3c3ccccc32)cc1
InChIInChI=1S/C28H25N3O2S/c1-19-13-15-21(16-14-19)34(32,33)31-18-24-26(20-8-3-2-4-9-20)23-11-7-17-29-28(23)30-27(24)22-10-5-6-12-25(22)31/h2-17,24,26-27H,18H2,1H3,(H,29,30)/t24-,26+,27+/m0/s1
InChIKeyWPMBXBQQJIUZEN-WYMJOSIYSA-N
XLogP5.51
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.59
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (6aR,7R,12aS)-5-(4-methylphenyl)sulfonyl-7-phenyl-6a,7,12,12a-tetrahydro-6H-quinolino[4,3-b][1,8]naphthyridine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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
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-[fluoro(phenyl)methyl]-1-(4-methylphenyl)sulfonyl-2,3-dihydroindole
CID 154713489
3-methoxy-1-(4-methylphenyl)sulfonyl-2,3-dihydroindole
CID 71662647
(1aR)-4-(4-methylphenyl)sulfonyl-1a,2,3,8b-tetrahydrooxireno[2,3-d][1]benzazepine
CID 89273802
(4S,6R)-2,8-bis-(4-methylphenyl)sulfonyl-5-oxa-2,8-diazatricyclo[7.4.0.04,6]trideca-1(13),9,11-triene
CID 102589599
4-(3-fluorophenyl)-6-(4-methylphenyl)sulfonyl-1,2,4,4a,5,10b-hexahydropyrano[3,4-c]quinoline
CID 102587365
(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-(4-phenylphenyl)methyl]-1-(4-methylphenyl)sulfonyl-2,3-dihydroindole
CID 154714054
1-(4-fluorophenyl)sulfonyl-3-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine
CID 71844771

Frequently Asked Questions

What is the IUPAC name of (6aR,7R,12aS)-5-(4-methylphenyl)sulfonyl-7-phenyl-6a,7,12,12a-tetrahydro-6H-quinolino[4,3-b][1,8]naphthyridine?
The IUPAC name of (6aR,7R,12aS)-5-(4-methylphenyl)sulfonyl-7-phenyl-6a,7,12,12a-tetrahydro-6H-quinolino[4,3-b][1,8]naphthyridine (CID 164626964) is (6aR,7R,12aS)-5-(4-methylphenyl)sulfonyl-7-phenyl-6a,7,12,12a-tetrahydro-6H-quinolino[4,3-b][1,8]naphthyridine.
What is the SMILES notation for (6aR,7R,12aS)-5-(4-methylphenyl)sulfonyl-7-phenyl-6a,7,12,12a-tetrahydro-6H-quinolino[4,3-b][1,8]naphthyridine?
The canonical SMILES for (6aR,7R,12aS)-5-(4-methylphenyl)sulfonyl-7-phenyl-6a,7,12,12a-tetrahydro-6H-quinolino[4,3-b][1,8]naphthyridine is Cc1ccc(S(=O)(=O)N2C[C@H]3[C@H](c4ccccc4)c4cccnc4N[C@@H]3c3ccccc32)cc1.
What is the InChIKey of (6aR,7R,12aS)-5-(4-methylphenyl)sulfonyl-7-phenyl-6a,7,12,12a-tetrahydro-6H-quinolino[4,3-b][1,8]naphthyridine?
The InChIKey is WPMBXBQQJIUZEN-WYMJOSIYSA-N. The full InChI is InChI=1S/C28H25N3O2S/c1-19-13-15-21(16-14-19)34(32,33)31-18-24-26(20-8-3-2-4-9-20)23-11-7-17-29-28(23)30-27(24)22-10-5-6-12-25(22)31/h2-17,24,26-27H,18H2,1H3,(H,29,30)/t24-,26+,27+/m0/s1.
What are the key properties of (6aR,7R,12aS)-5-(4-methylphenyl)sulfonyl-7-phenyl-6a,7,12,12a-tetrahydro-6H-quinolino[4,3-b][1,8]naphthyridine?
(6aR,7R,12aS)-5-(4-methylphenyl)sulfonyl-7-phenyl-6a,7,12,12a-tetrahydro-6H-quinolino[4,3-b][1,8]naphthyridine has a molecular weight of 467.59 g/mol, XLogP of 5.51, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,7R,12aS)-5-(4-methylphenyl)sulfonyl-7-phenyl-6a,7,12,12a-tetrahydro-6H-quinolino[4,3-b][1,8]naphthyridine is sourced from PubChem (CID 164626964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).