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

C37H40N2O5S2 — CID 46904370

IUPAC(2S,4aR,7S,8aS)-7-(4-ethylphenyl)-2-(4-methylphenyl)-1,6-bis-(4-methylphenyl)sulfonyl-3,4a,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4-one
SMILESCCc1ccc([C@@H]2C[C@H]3[C@@H](CN2S(=O)(=O)c2ccc(C)cc2)C(=O)C[C@@H](c2ccc(C)cc2)N3S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C37H40N2O5S2/c1-5-28-12-16-29(17-13-28)34-22-36-33(24-38(34)45(41,42)31-18-8-26(3)9-19-31)37(40)23-35(30-14-6-25(2)7-15-30)39(36)46(43,44)32-20-10-27(4)11-21-32/h6-21,33-36H,5,22-24H2,1-4H3/t33-,34+,35+,36+/m1/s1
InChIKeyQFQVWZZRWBPAGV-WISKXVKBSA-N
MW656.87 g/mol
LogP6.70
Rot. Bonds7

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

(2S,4aR,7S,8aS)-7-(4-ethylphenyl)-2-(4-methylphenyl)-1,6-bis-(4-methylphenyl)sulfonyl-3,4a,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4-one (PubChem CID 46904370) has the molecular formula C37H40N2O5S2 and a molecular weight of 656.87 g/mol. Its IUPAC name is (2S,4aR,7S,8aS)-7-(4-ethylphenyl)-2-(4-methylphenyl)-1,6-bis-(4-methylphenyl)sulfonyl-3,4a,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4-one.

Molecular Properties

Compound Name(2S,4aR,7S,8aS)-7-(4-ethylphenyl)-2-(4-methylphenyl)-1,6-bis-(4-methylphenyl)sulfonyl-3,4a,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4-one
PubChem CID46904370
Molecular FormulaC37H40N2O5S2
Molecular Weight656.87 g/mol
Exact Mass656.24
IUPAC Name(2S,4aR,7S,8aS)-7-(4-ethylphenyl)-2-(4-methylphenyl)-1,6-bis-(4-methylphenyl)sulfonyl-3,4a,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4-one
SMILESCCc1ccc([C@@H]2C[C@H]3[C@@H](CN2S(=O)(=O)c2ccc(C)cc2)C(=O)C[C@@H](c2ccc(C)cc2)N3S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C37H40N2O5S2/c1-5-28-12-16-29(17-13-28)34-22-36-33(24-38(34)45(41,42)31-18-8-26(3)9-19-31)37(40)23-35(30-14-6-25(2)7-15-30)39(36)46(43,44)32-20-10-27(4)11-21-32/h6-21,33-36H,5,22-24H2,1-4H3/t33-,34+,35+,36+/m1/s1
InChIKeyQFQVWZZRWBPAGV-WISKXVKBSA-N
XLogP6.70
TPSA91.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.87
LogP ≤ 56.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (2S,4aR,7S,8aS)-7-(4-ethylphenyl)-2-(4-methylphenyl)-1,6-bis-(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)-7-(4-ethylphenyl)-2-(4-methylphenyl)-1,6-bis-(4-methylphenyl)sulfonyl-3,4a,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4-one?
The IUPAC name of (2S,4aR,7S,8aS)-7-(4-ethylphenyl)-2-(4-methylphenyl)-1,6-bis-(4-methylphenyl)sulfonyl-3,4a,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4-one (CID 46904370) is (2S,4aR,7S,8aS)-7-(4-ethylphenyl)-2-(4-methylphenyl)-1,6-bis-(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)-7-(4-ethylphenyl)-2-(4-methylphenyl)-1,6-bis-(4-methylphenyl)sulfonyl-3,4a,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4-one?
The canonical SMILES for (2S,4aR,7S,8aS)-7-(4-ethylphenyl)-2-(4-methylphenyl)-1,6-bis-(4-methylphenyl)sulfonyl-3,4a,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4-one is CCc1ccc([C@@H]2C[C@H]3[C@@H](CN2S(=O)(=O)c2ccc(C)cc2)C(=O)C[C@@H](c2ccc(C)cc2)N3S(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of (2S,4aR,7S,8aS)-7-(4-ethylphenyl)-2-(4-methylphenyl)-1,6-bis-(4-methylphenyl)sulfonyl-3,4a,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4-one?
The InChIKey is QFQVWZZRWBPAGV-WISKXVKBSA-N. The full InChI is InChI=1S/C37H40N2O5S2/c1-5-28-12-16-29(17-13-28)34-22-36-33(24-38(34)45(41,42)31-18-8-26(3)9-19-31)37(40)23-35(30-14-6-25(2)7-15-30)39(36)46(43,44)32-20-10-27(4)11-21-32/h6-21,33-36H,5,22-24H2,1-4H3/t33-,34+,35+,36+/m1/s1.
What are the key properties of (2S,4aR,7S,8aS)-7-(4-ethylphenyl)-2-(4-methylphenyl)-1,6-bis-(4-methylphenyl)sulfonyl-3,4a,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4-one?
(2S,4aR,7S,8aS)-7-(4-ethylphenyl)-2-(4-methylphenyl)-1,6-bis-(4-methylphenyl)sulfonyl-3,4a,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4-one has a molecular weight of 656.87 g/mol, XLogP of 6.70, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4aR,7S,8aS)-7-(4-ethylphenyl)-2-(4-methylphenyl)-1,6-bis-(4-methylphenyl)sulfonyl-3,4a,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4-one is sourced from PubChem (CID 46904370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).