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

C34H34N2O5S2 — CID 46904360

IUPAC(2S,4aR,7S,8aS)-1,6-bis-(4-methylphenyl)sulfonyl-2,7-diphenyl-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](c4ccccc4)N(S(=O)(=O)c4ccc(C)cc4)[C@H]3C[C@H]2c2ccccc2)cc1
InChIInChI=1S/C34H34N2O5S2/c1-24-13-17-28(18-14-24)42(38,39)35-23-30-33(21-31(35)26-9-5-3-6-10-26)36(43(40,41)29-19-15-25(2)16-20-29)32(22-34(30)37)27-11-7-4-8-12-27/h3-20,30-33H,21-23H2,1-2H3/t30-,31+,32+,33+/m1/s1
InChIKeyFVRNNYJGQUROJN-GJBCSVNNSA-N
MW614.79 g/mol
LogP5.83
Rot. Bonds6

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

(2S,4aR,7S,8aS)-1,6-bis-(4-methylphenyl)sulfonyl-2,7-diphenyl-3,4a,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4-one (PubChem CID 46904360) has the molecular formula C34H34N2O5S2 and a molecular weight of 614.79 g/mol. Its IUPAC name is (2S,4aR,7S,8aS)-1,6-bis-(4-methylphenyl)sulfonyl-2,7-diphenyl-3,4a,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4-one.

Molecular Properties

Compound Name(2S,4aR,7S,8aS)-1,6-bis-(4-methylphenyl)sulfonyl-2,7-diphenyl-3,4a,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4-one
PubChem CID46904360
Molecular FormulaC34H34N2O5S2
Molecular Weight614.79 g/mol
Exact Mass614.19
IUPAC Name(2S,4aR,7S,8aS)-1,6-bis-(4-methylphenyl)sulfonyl-2,7-diphenyl-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](c4ccccc4)N(S(=O)(=O)c4ccc(C)cc4)[C@H]3C[C@H]2c2ccccc2)cc1
InChIInChI=1S/C34H34N2O5S2/c1-24-13-17-28(18-14-24)42(38,39)35-23-30-33(21-31(35)26-9-5-3-6-10-26)36(43(40,41)29-19-15-25(2)16-20-29)32(22-34(30)37)27-11-7-4-8-12-27/h3-20,30-33H,21-23H2,1-2H3/t30-,31+,32+,33+/m1/s1
InChIKeyFVRNNYJGQUROJN-GJBCSVNNSA-N
XLogP5.83
TPSA91.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.79
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (2S,4aR,7S,8aS)-1,6-bis-(4-methylphenyl)sulfonyl-2,7-diphenyl-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)-1,6-bis-(4-methylphenyl)sulfonyl-2,7-diphenyl-3,4a,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4-one?
The IUPAC name of (2S,4aR,7S,8aS)-1,6-bis-(4-methylphenyl)sulfonyl-2,7-diphenyl-3,4a,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4-one (CID 46904360) is (2S,4aR,7S,8aS)-1,6-bis-(4-methylphenyl)sulfonyl-2,7-diphenyl-3,4a,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4-one.
What is the SMILES notation for (2S,4aR,7S,8aS)-1,6-bis-(4-methylphenyl)sulfonyl-2,7-diphenyl-3,4a,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4-one?
The canonical SMILES for (2S,4aR,7S,8aS)-1,6-bis-(4-methylphenyl)sulfonyl-2,7-diphenyl-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](c4ccccc4)N(S(=O)(=O)c4ccc(C)cc4)[C@H]3C[C@H]2c2ccccc2)cc1.
What is the InChIKey of (2S,4aR,7S,8aS)-1,6-bis-(4-methylphenyl)sulfonyl-2,7-diphenyl-3,4a,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4-one?
The InChIKey is FVRNNYJGQUROJN-GJBCSVNNSA-N. The full InChI is InChI=1S/C34H34N2O5S2/c1-24-13-17-28(18-14-24)42(38,39)35-23-30-33(21-31(35)26-9-5-3-6-10-26)36(43(40,41)29-19-15-25(2)16-20-29)32(22-34(30)37)27-11-7-4-8-12-27/h3-20,30-33H,21-23H2,1-2H3/t30-,31+,32+,33+/m1/s1.
What are the key properties of (2S,4aR,7S,8aS)-1,6-bis-(4-methylphenyl)sulfonyl-2,7-diphenyl-3,4a,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4-one?
(2S,4aR,7S,8aS)-1,6-bis-(4-methylphenyl)sulfonyl-2,7-diphenyl-3,4a,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4-one has a molecular weight of 614.79 g/mol, XLogP of 5.83, 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)-1,6-bis-(4-methylphenyl)sulfonyl-2,7-diphenyl-3,4a,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4-one is sourced from PubChem (CID 46904360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).