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

C38H36N2O5S2 — CID 51359294

IUPAC(2S,4aR,7S,8aS)-1,6-bis-(4-methylphenyl)sulfonyl-7-naphthalen-1-yl-2-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](c4ccccc4)N(S(=O)(=O)c4ccc(C)cc4)[C@H]3C[C@H]2c2cccc3ccccc23)cc1
InChIInChI=1S/C38H36N2O5S2/c1-26-15-19-30(20-16-26)46(42,43)39-25-34-37(23-36(39)33-14-8-12-28-9-6-7-13-32(28)33)40(47(44,45)31-21-17-27(2)18-22-31)35(24-38(34)41)29-10-4-3-5-11-29/h3-22,34-37H,23-25H2,1-2H3/t34-,35+,36+,37+/m1/s1
InChIKeyVWZBEAVDWBUHHT-HQPLKVBUSA-N
MW664.85 g/mol
LogP6.98
Rot. Bonds6

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

(2S,4aR,7S,8aS)-1,6-bis-(4-methylphenyl)sulfonyl-7-naphthalen-1-yl-2-phenyl-3,4a,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4-one (PubChem CID 51359294) has the molecular formula C38H36N2O5S2 and a molecular weight of 664.85 g/mol. Its IUPAC name is (2S,4aR,7S,8aS)-1,6-bis-(4-methylphenyl)sulfonyl-7-naphthalen-1-yl-2-phenyl-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-7-naphthalen-1-yl-2-phenyl-3,4a,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4-one
PubChem CID51359294
Molecular FormulaC38H36N2O5S2
Molecular Weight664.85 g/mol
Exact Mass664.21
IUPAC Name(2S,4aR,7S,8aS)-1,6-bis-(4-methylphenyl)sulfonyl-7-naphthalen-1-yl-2-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](c4ccccc4)N(S(=O)(=O)c4ccc(C)cc4)[C@H]3C[C@H]2c2cccc3ccccc23)cc1
InChIInChI=1S/C38H36N2O5S2/c1-26-15-19-30(20-16-26)46(42,43)39-25-34-37(23-36(39)33-14-8-12-28-9-6-7-13-32(28)33)40(47(44,45)31-21-17-27(2)18-22-31)35(24-38(34)41)29-10-4-3-5-11-29/h3-22,34-37H,23-25H2,1-2H3/t34-,35+,36+,37+/m1/s1
InChIKeyVWZBEAVDWBUHHT-HQPLKVBUSA-N
XLogP6.98
TPSA91.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.85
LogP ≤ 56.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (2S,4aR,7S,8aS)-1,6-bis-(4-methylphenyl)sulfonyl-7-naphthalen-1-yl-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)-1,6-bis-(4-methylphenyl)sulfonyl-7-naphthalen-1-yl-2-phenyl-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-7-naphthalen-1-yl-2-phenyl-3,4a,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4-one (CID 51359294) is (2S,4aR,7S,8aS)-1,6-bis-(4-methylphenyl)sulfonyl-7-naphthalen-1-yl-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)-1,6-bis-(4-methylphenyl)sulfonyl-7-naphthalen-1-yl-2-phenyl-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-7-naphthalen-1-yl-2-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](c4ccccc4)N(S(=O)(=O)c4ccc(C)cc4)[C@H]3C[C@H]2c2cccc3ccccc23)cc1.
What is the InChIKey of (2S,4aR,7S,8aS)-1,6-bis-(4-methylphenyl)sulfonyl-7-naphthalen-1-yl-2-phenyl-3,4a,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4-one?
The InChIKey is VWZBEAVDWBUHHT-HQPLKVBUSA-N. The full InChI is InChI=1S/C38H36N2O5S2/c1-26-15-19-30(20-16-26)46(42,43)39-25-34-37(23-36(39)33-14-8-12-28-9-6-7-13-32(28)33)40(47(44,45)31-21-17-27(2)18-22-31)35(24-38(34)41)29-10-4-3-5-11-29/h3-22,34-37H,23-25H2,1-2H3/t34-,35+,36+,37+/m1/s1.
What are the key properties of (2S,4aR,7S,8aS)-1,6-bis-(4-methylphenyl)sulfonyl-7-naphthalen-1-yl-2-phenyl-3,4a,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4-one?
(2S,4aR,7S,8aS)-1,6-bis-(4-methylphenyl)sulfonyl-7-naphthalen-1-yl-2-phenyl-3,4a,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4-one has a molecular weight of 664.85 g/mol, XLogP of 6.98, 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-7-naphthalen-1-yl-2-phenyl-3,4a,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4-one is sourced from PubChem (CID 51359294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).