(2S,4aR,7S,8aS)-2-(4-methylphenyl)-1,6-bis-(4-methylphenyl)sulfonyl-7-phenyl-3,4a,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4-one

C35H36N2O5S2 — CID 51359281

IUPAC(2S,4aR,7S,8aS)-2-(4-methylphenyl)-1,6-bis-(4-methylphenyl)sulfonyl-7-phenyl-3,4a,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4-one
SMILESCc1ccc([C@@H]2CC(=O)[C@@H]3CN(S(=O)(=O)c4ccc(C)cc4)[C@H](c4ccccc4)C[C@@H]3N2S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C35H36N2O5S2/c1-24-9-15-28(16-10-24)33-22-35(38)31-23-36(43(39,40)29-17-11-25(2)12-18-29)32(27-7-5-4-6-8-27)21-34(31)37(33)44(41,42)30-19-13-26(3)14-20-30/h4-20,31-34H,21-23H2,1-3H3/t31-,32+,33+,34+/m1/s1
InChIKeyIUDGPJPMYFQRGO-WNQXLSPZSA-N
MW628.82 g/mol
LogP6.14
Rot. Bonds6

About (2S,4aR,7S,8aS)-2-(4-methylphenyl)-1,6-bis-(4-methylphenyl)sulfonyl-7-phenyl-3,4a,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4-one

(2S,4aR,7S,8aS)-2-(4-methylphenyl)-1,6-bis-(4-methylphenyl)sulfonyl-7-phenyl-3,4a,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4-one (PubChem CID 51359281) has the molecular formula C35H36N2O5S2 and a molecular weight of 628.82 g/mol. Its IUPAC name is (2S,4aR,7S,8aS)-2-(4-methylphenyl)-1,6-bis-(4-methylphenyl)sulfonyl-7-phenyl-3,4a,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4-one.

Molecular Properties

Compound Name(2S,4aR,7S,8aS)-2-(4-methylphenyl)-1,6-bis-(4-methylphenyl)sulfonyl-7-phenyl-3,4a,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4-one
PubChem CID51359281
Molecular FormulaC35H36N2O5S2
Molecular Weight628.82 g/mol
Exact Mass628.21
IUPAC Name(2S,4aR,7S,8aS)-2-(4-methylphenyl)-1,6-bis-(4-methylphenyl)sulfonyl-7-phenyl-3,4a,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4-one
SMILESCc1ccc([C@@H]2CC(=O)[C@@H]3CN(S(=O)(=O)c4ccc(C)cc4)[C@H](c4ccccc4)C[C@@H]3N2S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C35H36N2O5S2/c1-24-9-15-28(16-10-24)33-22-35(38)31-23-36(43(39,40)29-17-11-25(2)12-18-29)32(27-7-5-4-6-8-27)21-34(31)37(33)44(41,42)30-19-13-26(3)14-20-30/h4-20,31-34H,21-23H2,1-3H3/t31-,32+,33+,34+/m1/s1
InChIKeyIUDGPJPMYFQRGO-WNQXLSPZSA-N
XLogP6.14
TPSA91.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.82
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (2S,4aR,7S,8aS)-2-(4-methylphenyl)-1,6-bis-(4-methylphenyl)sulfonyl-7-phenyl-3,4a,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4aR,7S,8aS)-2-(4-methylphenyl)-1,6-bis-(4-methylphenyl)sulfonyl-7-phenyl-3,4a,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4-one?
The IUPAC name of (2S,4aR,7S,8aS)-2-(4-methylphenyl)-1,6-bis-(4-methylphenyl)sulfonyl-7-phenyl-3,4a,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4-one (CID 51359281) is (2S,4aR,7S,8aS)-2-(4-methylphenyl)-1,6-bis-(4-methylphenyl)sulfonyl-7-phenyl-3,4a,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4-one.
What is the SMILES notation for (2S,4aR,7S,8aS)-2-(4-methylphenyl)-1,6-bis-(4-methylphenyl)sulfonyl-7-phenyl-3,4a,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4-one?
The canonical SMILES for (2S,4aR,7S,8aS)-2-(4-methylphenyl)-1,6-bis-(4-methylphenyl)sulfonyl-7-phenyl-3,4a,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4-one is Cc1ccc([C@@H]2CC(=O)[C@@H]3CN(S(=O)(=O)c4ccc(C)cc4)[C@H](c4ccccc4)C[C@@H]3N2S(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of (2S,4aR,7S,8aS)-2-(4-methylphenyl)-1,6-bis-(4-methylphenyl)sulfonyl-7-phenyl-3,4a,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4-one?
The InChIKey is IUDGPJPMYFQRGO-WNQXLSPZSA-N. The full InChI is InChI=1S/C35H36N2O5S2/c1-24-9-15-28(16-10-24)33-22-35(38)31-23-36(43(39,40)29-17-11-25(2)12-18-29)32(27-7-5-4-6-8-27)21-34(31)37(33)44(41,42)30-19-13-26(3)14-20-30/h4-20,31-34H,21-23H2,1-3H3/t31-,32+,33+,34+/m1/s1.
What are the key properties of (2S,4aR,7S,8aS)-2-(4-methylphenyl)-1,6-bis-(4-methylphenyl)sulfonyl-7-phenyl-3,4a,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4-one?
(2S,4aR,7S,8aS)-2-(4-methylphenyl)-1,6-bis-(4-methylphenyl)sulfonyl-7-phenyl-3,4a,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4-one has a molecular weight of 628.82 g/mol, XLogP of 6.14, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4aR,7S,8aS)-2-(4-methylphenyl)-1,6-bis-(4-methylphenyl)sulfonyl-7-phenyl-3,4a,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4-one is sourced from PubChem (CID 51359281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).