(3Z,9S,10S)-9-[4-(2,3-dimethylphenyl)phenyl]-6-(2-ethyl-3-methylimidazol-4-yl)sulfonyl-10-(methoxymethyl)-1,6-diazabicyclo[6.2.0]dec-3-ene

C30H38N4O3S — CID 167685090

About (3Z,9S,10S)-9-[4-(2,3-dimethylphenyl)phenyl]-6-(2-ethyl-3-methylimidazol-4-yl)sulfonyl-10-(methoxymethyl)-1,6-diazabicyclo[6.2.0]dec-3-ene

(3Z,9S,10S)-9-[4-(2,3-dimethylphenyl)phenyl]-6-(2-ethyl-3-methylimidazol-4-yl)sulfonyl-10-(methoxymethyl)-1,6-diazabicyclo[6.2.0]dec-3-ene (PubChem CID 167685090) has the molecular formula C30H38N4O3S and a molecular weight of 534.73 g/mol. Its IUPAC name is (3Z,9S,10S)-9-[4-(2,3-dimethylphenyl)phenyl]-6-(2-ethyl-3-methylimidazol-4-yl)sulfonyl-10-(methoxymethyl)-1,6-diazabicyclo[6.2.0]dec-3-ene.

Molecular Properties

• Compound Name: (3Z,9S,10S)-9-[4-(2,3-dimethylphenyl)phenyl]-6-(2-ethyl-3-methylimidazol-4-yl)sulfonyl-10-(methoxymethyl)-1,6-diazabicyclo[6.2.0]dec-3-ene
• PubChem CID: 167685090
• Molecular Formula: C30H38N4O3S
• Molecular Weight: 534.73 g/mol
• Exact Mass: 534.27
• IUPAC Name: (3Z,9S,10S)-9-[4-(2,3-dimethylphenyl)phenyl]-6-(2-ethyl-3-methylimidazol-4-yl)sulfonyl-10-(methoxymethyl)-1,6-diazabicyclo[6.2.0]dec-3-ene
• SMILES: CCc1ncc(S(=O)(=O)N2C/C=C\CN3C(C2)[C@H](c2ccc(-c4cccc(C)c4C)cc2)[C@H]3COC)n1C
• InChI: InChI=1S/C30H38N4O3S/c1-6-28-31-18-29(32(28)4)38(35,36)33-16-7-8-17-34-26(19-33)30(27(34)20-37-5)24-14-12-23(13-15-24)25-11-9-10-21(2)22(25)3/h7-15,18,26-27,30H,6,16-17,19-20H2,1-5H3/b8-7-/t26?,27-,30+/m1/s1
• InChIKey: FDOVXERYMLPMMG-XXPQUJQSSA-N
• XLogP: 4.31
• TPSA: 67.67 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.73
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3Z,9S,10S)-9-[4-(2,3-dimethylphenyl)phenyl]-6-(2-ethyl-3-methylimidazol-4-yl)sulfonyl-10-(methoxymethyl)-1,6-diazabicyclo[6.2.0]dec-3-ene?

The IUPAC name of (3Z,9S,10S)-9-[4-(2,3-dimethylphenyl)phenyl]-6-(2-ethyl-3-methylimidazol-4-yl)sulfonyl-10-(methoxymethyl)-1,6-diazabicyclo[6.2.0]dec-3-ene (CID 167685090) is (3Z,9S,10S)-9-[4-(2,3-dimethylphenyl)phenyl]-6-(2-ethyl-3-methylimidazol-4-yl)sulfonyl-10-(methoxymethyl)-1,6-diazabicyclo[6.2.0]dec-3-ene.

What is the SMILES notation for (3Z,9S,10S)-9-[4-(2,3-dimethylphenyl)phenyl]-6-(2-ethyl-3-methylimidazol-4-yl)sulfonyl-10-(methoxymethyl)-1,6-diazabicyclo[6.2.0]dec-3-ene?

The canonical SMILES for (3Z,9S,10S)-9-[4-(2,3-dimethylphenyl)phenyl]-6-(2-ethyl-3-methylimidazol-4-yl)sulfonyl-10-(methoxymethyl)-1,6-diazabicyclo[6.2.0]dec-3-ene is CCc1ncc(S(=O)(=O)N2C/C=C\CN3C(C2)[C@H](c2ccc(-c4cccc(C)c4C)cc2)[C@H]3COC)n1C.

What is the InChIKey of (3Z,9S,10S)-9-[4-(2,3-dimethylphenyl)phenyl]-6-(2-ethyl-3-methylimidazol-4-yl)sulfonyl-10-(methoxymethyl)-1,6-diazabicyclo[6.2.0]dec-3-ene?

The InChIKey is FDOVXERYMLPMMG-XXPQUJQSSA-N. The full InChI is InChI=1S/C30H38N4O3S/c1-6-28-31-18-29(32(28)4)38(35,36)33-16-7-8-17-34-26(19-33)30(27(34)20-37-5)24-14-12-23(13-15-24)25-11-9-10-21(2)22(25)3/h7-15,18,26-27,30H,6,16-17,19-20H2,1-5H3/b8-7-/t26?,27-,30+/m1/s1.

What are the key properties of (3Z,9S,10S)-9-[4-(2,3-dimethylphenyl)phenyl]-6-(2-ethyl-3-methylimidazol-4-yl)sulfonyl-10-(methoxymethyl)-1,6-diazabicyclo[6.2.0]dec-3-ene?

(3Z,9S,10S)-9-[4-(2,3-dimethylphenyl)phenyl]-6-(2-ethyl-3-methylimidazol-4-yl)sulfonyl-10-(methoxymethyl)-1,6-diazabicyclo[6.2.0]dec-3-ene has a molecular weight of 534.73 g/mol, XLogP of 4.31, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3Z,9S,10S)-9-[4-(2,3-dimethylphenyl)phenyl]-6-(2-ethyl-3-methylimidazol-4-yl)sulfonyl-10-(methoxymethyl)-1,6-diazabicyclo[6.2.0]dec-3-ene is sourced from PubChem (CID 167685090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).