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

C35H36N2O6S2 — CID 140958121

IUPAC(2S,4aR,7S,8aS)-1-(benzenesulfonyl)-2-(4-methoxyphenyl)-7-(4-methylphenyl)-6-(4-methylphenyl)sulfonyl-3,4a,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4-one
SMILESCOc1ccc([C@@H]2CC(=O)[C@@H]3CN(S(=O)(=O)c4ccc(C)cc4)[C@H](c4ccc(C)cc4)C[C@@H]3N2S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C35H36N2O6S2/c1-24-9-13-26(14-10-24)32-21-34-31(23-36(32)44(39,40)30-19-11-25(2)12-20-30)35(38)22-33(27-15-17-28(43-3)18-16-27)37(34)45(41,42)29-7-5-4-6-8-29/h4-20,31-34H,21-23H2,1-3H3/t31-,32+,33+,34+/m1/s1
InChIKeyBXMYXPRBAHMIDV-WNQXLSPZSA-N
MW644.82 g/mol
LogP5.84
Rot. Bonds7

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

(2S,4aR,7S,8aS)-1-(benzenesulfonyl)-2-(4-methoxyphenyl)-7-(4-methylphenyl)-6-(4-methylphenyl)sulfonyl-3,4a,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4-one (PubChem CID 140958121) has the molecular formula C35H36N2O6S2 and a molecular weight of 644.82 g/mol. Its IUPAC name is (2S,4aR,7S,8aS)-1-(benzenesulfonyl)-2-(4-methoxyphenyl)-7-(4-methylphenyl)-6-(4-methylphenyl)sulfonyl-3,4a,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4-one.

Molecular Properties

Compound Name(2S,4aR,7S,8aS)-1-(benzenesulfonyl)-2-(4-methoxyphenyl)-7-(4-methylphenyl)-6-(4-methylphenyl)sulfonyl-3,4a,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4-one
PubChem CID140958121
Molecular FormulaC35H36N2O6S2
Molecular Weight644.82 g/mol
Exact Mass644.20
IUPAC Name(2S,4aR,7S,8aS)-1-(benzenesulfonyl)-2-(4-methoxyphenyl)-7-(4-methylphenyl)-6-(4-methylphenyl)sulfonyl-3,4a,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4-one
SMILESCOc1ccc([C@@H]2CC(=O)[C@@H]3CN(S(=O)(=O)c4ccc(C)cc4)[C@H](c4ccc(C)cc4)C[C@@H]3N2S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C35H36N2O6S2/c1-24-9-13-26(14-10-24)32-21-34-31(23-36(32)44(39,40)30-19-11-25(2)12-20-30)35(38)22-33(27-15-17-28(43-3)18-16-27)37(34)45(41,42)29-7-5-4-6-8-29/h4-20,31-34H,21-23H2,1-3H3/t31-,32+,33+,34+/m1/s1
InChIKeyBXMYXPRBAHMIDV-WNQXLSPZSA-N
XLogP5.84
TPSA101.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.82
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (2S,4aR,7S,8aS)-1-(benzenesulfonyl)-2-(4-methoxyphenyl)-7-(4-methylphenyl)-6-(4-methylphenyl)sulfonyl-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)-1-(benzenesulfonyl)-2-(4-methoxyphenyl)-7-(4-methylphenyl)-6-(4-methylphenyl)sulfonyl-3,4a,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4-one?
The IUPAC name of (2S,4aR,7S,8aS)-1-(benzenesulfonyl)-2-(4-methoxyphenyl)-7-(4-methylphenyl)-6-(4-methylphenyl)sulfonyl-3,4a,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4-one (CID 140958121) is (2S,4aR,7S,8aS)-1-(benzenesulfonyl)-2-(4-methoxyphenyl)-7-(4-methylphenyl)-6-(4-methylphenyl)sulfonyl-3,4a,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4-one.
What is the SMILES notation for (2S,4aR,7S,8aS)-1-(benzenesulfonyl)-2-(4-methoxyphenyl)-7-(4-methylphenyl)-6-(4-methylphenyl)sulfonyl-3,4a,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4-one?
The canonical SMILES for (2S,4aR,7S,8aS)-1-(benzenesulfonyl)-2-(4-methoxyphenyl)-7-(4-methylphenyl)-6-(4-methylphenyl)sulfonyl-3,4a,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4-one is COc1ccc([C@@H]2CC(=O)[C@@H]3CN(S(=O)(=O)c4ccc(C)cc4)[C@H](c4ccc(C)cc4)C[C@@H]3N2S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of (2S,4aR,7S,8aS)-1-(benzenesulfonyl)-2-(4-methoxyphenyl)-7-(4-methylphenyl)-6-(4-methylphenyl)sulfonyl-3,4a,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4-one?
The InChIKey is BXMYXPRBAHMIDV-WNQXLSPZSA-N. The full InChI is InChI=1S/C35H36N2O6S2/c1-24-9-13-26(14-10-24)32-21-34-31(23-36(32)44(39,40)30-19-11-25(2)12-20-30)35(38)22-33(27-15-17-28(43-3)18-16-27)37(34)45(41,42)29-7-5-4-6-8-29/h4-20,31-34H,21-23H2,1-3H3/t31-,32+,33+,34+/m1/s1.
What are the key properties of (2S,4aR,7S,8aS)-1-(benzenesulfonyl)-2-(4-methoxyphenyl)-7-(4-methylphenyl)-6-(4-methylphenyl)sulfonyl-3,4a,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4-one?
(2S,4aR,7S,8aS)-1-(benzenesulfonyl)-2-(4-methoxyphenyl)-7-(4-methylphenyl)-6-(4-methylphenyl)sulfonyl-3,4a,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4-one has a molecular weight of 644.82 g/mol, XLogP of 5.84, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4aR,7S,8aS)-1-(benzenesulfonyl)-2-(4-methoxyphenyl)-7-(4-methylphenyl)-6-(4-methylphenyl)sulfonyl-3,4a,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4-one is sourced from PubChem (CID 140958121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).