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

C35H36N2O5S2 — CID 51359270

IUPAC(2S,4aR,7S,8aS)-2-(3-methylphenyl)-1,6-bis-(4-methylphenyl)sulfonyl-7-phenyl-3,4a,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4-one
SMILESCc1ccc(S(=O)(=O)N2C[C@H]3C(=O)C[C@@H](c4cccc(C)c4)N(S(=O)(=O)c4ccc(C)cc4)[C@H]3C[C@H]2c2ccccc2)cc1
InChIInChI=1S/C35H36N2O5S2/c1-24-12-16-29(17-13-24)43(39,40)36-23-31-34(21-32(36)27-9-5-4-6-10-27)37(44(41,42)30-18-14-25(2)15-19-30)33(22-35(31)38)28-11-7-8-26(3)20-28/h4-20,31-34H,21-23H2,1-3H3/t31-,32+,33+,34+/m1/s1
InChIKeyFBUPVHQRMAZOPZ-WNQXLSPZSA-N
MW628.82 g/mol
LogP6.14
Rot. Bonds6

About (2S,4aR,7S,8aS)-2-(3-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-(3-methylphenyl)-1,6-bis-(4-methylphenyl)sulfonyl-7-phenyl-3,4a,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4-one (PubChem CID 51359270) has the molecular formula C35H36N2O5S2 and a molecular weight of 628.82 g/mol. Its IUPAC name is (2S,4aR,7S,8aS)-2-(3-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-(3-methylphenyl)-1,6-bis-(4-methylphenyl)sulfonyl-7-phenyl-3,4a,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4-one
PubChem CID51359270
Molecular FormulaC35H36N2O5S2
Molecular Weight628.82 g/mol
Exact Mass628.21
IUPAC Name(2S,4aR,7S,8aS)-2-(3-methylphenyl)-1,6-bis-(4-methylphenyl)sulfonyl-7-phenyl-3,4a,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4-one
SMILESCc1ccc(S(=O)(=O)N2C[C@H]3C(=O)C[C@@H](c4cccc(C)c4)N(S(=O)(=O)c4ccc(C)cc4)[C@H]3C[C@H]2c2ccccc2)cc1
InChIInChI=1S/C35H36N2O5S2/c1-24-12-16-29(17-13-24)43(39,40)36-23-31-34(21-32(36)27-9-5-4-6-10-27)37(44(41,42)30-18-14-25(2)15-19-30)33(22-35(31)38)28-11-7-8-26(3)20-28/h4-20,31-34H,21-23H2,1-3H3/t31-,32+,33+,34+/m1/s1
InChIKeyFBUPVHQRMAZOPZ-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-(3-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-(3-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-(3-methylphenyl)-1,6-bis-(4-methylphenyl)sulfonyl-7-phenyl-3,4a,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4-one (CID 51359270) is (2S,4aR,7S,8aS)-2-(3-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-(3-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-(3-methylphenyl)-1,6-bis-(4-methylphenyl)sulfonyl-7-phenyl-3,4a,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4-one is Cc1ccc(S(=O)(=O)N2C[C@H]3C(=O)C[C@@H](c4cccc(C)c4)N(S(=O)(=O)c4ccc(C)cc4)[C@H]3C[C@H]2c2ccccc2)cc1.
What is the InChIKey of (2S,4aR,7S,8aS)-2-(3-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 FBUPVHQRMAZOPZ-WNQXLSPZSA-N. The full InChI is InChI=1S/C35H36N2O5S2/c1-24-12-16-29(17-13-24)43(39,40)36-23-31-34(21-32(36)27-9-5-4-6-10-27)37(44(41,42)30-18-14-25(2)15-19-30)33(22-35(31)38)28-11-7-8-26(3)20-28/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-(3-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-(3-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-(3-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 51359270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).