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

C36H38N2O5S2 — CID 46904369

IUPAC(2S,4aR,7S,8aS)-7-(4-ethylphenyl)-1,6-bis-(4-methylphenyl)sulfonyl-2-phenyl-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](c2ccccc2)N3S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C36H38N2O5S2/c1-4-27-14-16-29(17-15-27)33-22-35-32(24-37(33)44(40,41)30-18-10-25(2)11-19-30)36(39)23-34(28-8-6-5-7-9-28)38(35)45(42,43)31-20-12-26(3)13-21-31/h5-21,32-35H,4,22-24H2,1-3H3/t32-,33+,34+,35+/m1/s1
InChIKeyVGZMJDSPOJCWCP-KWRMZWAXSA-N
MW642.84 g/mol
LogP6.39
Rot. Bonds7

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

(2S,4aR,7S,8aS)-7-(4-ethylphenyl)-1,6-bis-(4-methylphenyl)sulfonyl-2-phenyl-3,4a,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4-one (PubChem CID 46904369) has the molecular formula C36H38N2O5S2 and a molecular weight of 642.84 g/mol. Its IUPAC name is (2S,4aR,7S,8aS)-7-(4-ethylphenyl)-1,6-bis-(4-methylphenyl)sulfonyl-2-phenyl-3,4a,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4-one.

Molecular Properties

Compound Name(2S,4aR,7S,8aS)-7-(4-ethylphenyl)-1,6-bis-(4-methylphenyl)sulfonyl-2-phenyl-3,4a,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4-one
PubChem CID46904369
Molecular FormulaC36H38N2O5S2
Molecular Weight642.84 g/mol
Exact Mass642.22
IUPAC Name(2S,4aR,7S,8aS)-7-(4-ethylphenyl)-1,6-bis-(4-methylphenyl)sulfonyl-2-phenyl-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](c2ccccc2)N3S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C36H38N2O5S2/c1-4-27-14-16-29(17-15-27)33-22-35-32(24-37(33)44(40,41)30-18-10-25(2)11-19-30)36(39)23-34(28-8-6-5-7-9-28)38(35)45(42,43)31-20-12-26(3)13-21-31/h5-21,32-35H,4,22-24H2,1-3H3/t32-,33+,34+,35+/m1/s1
InChIKeyVGZMJDSPOJCWCP-KWRMZWAXSA-N
XLogP6.39
TPSA91.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.84
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (2S,4aR,7S,8aS)-7-(4-ethylphenyl)-1,6-bis-(4-methylphenyl)sulfonyl-2-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)-7-(4-ethylphenyl)-1,6-bis-(4-methylphenyl)sulfonyl-2-phenyl-3,4a,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4-one?
The IUPAC name of (2S,4aR,7S,8aS)-7-(4-ethylphenyl)-1,6-bis-(4-methylphenyl)sulfonyl-2-phenyl-3,4a,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4-one (CID 46904369) is (2S,4aR,7S,8aS)-7-(4-ethylphenyl)-1,6-bis-(4-methylphenyl)sulfonyl-2-phenyl-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)-1,6-bis-(4-methylphenyl)sulfonyl-2-phenyl-3,4a,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4-one?
The canonical SMILES for (2S,4aR,7S,8aS)-7-(4-ethylphenyl)-1,6-bis-(4-methylphenyl)sulfonyl-2-phenyl-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](c2ccccc2)N3S(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of (2S,4aR,7S,8aS)-7-(4-ethylphenyl)-1,6-bis-(4-methylphenyl)sulfonyl-2-phenyl-3,4a,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4-one?
The InChIKey is VGZMJDSPOJCWCP-KWRMZWAXSA-N. The full InChI is InChI=1S/C36H38N2O5S2/c1-4-27-14-16-29(17-15-27)33-22-35-32(24-37(33)44(40,41)30-18-10-25(2)11-19-30)36(39)23-34(28-8-6-5-7-9-28)38(35)45(42,43)31-20-12-26(3)13-21-31/h5-21,32-35H,4,22-24H2,1-3H3/t32-,33+,34+,35+/m1/s1.
What are the key properties of (2S,4aR,7S,8aS)-7-(4-ethylphenyl)-1,6-bis-(4-methylphenyl)sulfonyl-2-phenyl-3,4a,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4-one?
(2S,4aR,7S,8aS)-7-(4-ethylphenyl)-1,6-bis-(4-methylphenyl)sulfonyl-2-phenyl-3,4a,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4-one has a molecular weight of 642.84 g/mol, XLogP of 6.39, 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)-1,6-bis-(4-methylphenyl)sulfonyl-2-phenyl-3,4a,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4-one is sourced from PubChem (CID 46904369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).