(8R,9S,10R)-9-[4-(2,5-dimethylphenyl)phenyl]-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-ol

C29H34N2O3S — CID 122651514

About (8R,9S,10R)-9-[4-(2,5-dimethylphenyl)phenyl]-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-ol

(8R,9S,10R)-9-[4-(2,5-dimethylphenyl)phenyl]-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-ol (PubChem CID 122651514) has the molecular formula C29H34N2O3S and a molecular weight of 490.67 g/mol. Its IUPAC name is (8R,9S,10R)-9-[4-(2,5-dimethylphenyl)phenyl]-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-ol.

Molecular Properties

• Compound Name: (8R,9S,10R)-9-[4-(2,5-dimethylphenyl)phenyl]-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-ol
• PubChem CID: 122651514
• Molecular Formula: C29H34N2O3S
• Molecular Weight: 490.67 g/mol
• Exact Mass: 490.23
• IUPAC Name: (8R,9S,10R)-9-[4-(2,5-dimethylphenyl)phenyl]-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-ol
• SMILES: Cc1ccc(C)c(-c2ccc([C@@H]3[C@@H](O)N4CCCCN(S(=O)(=O)c5ccccc5C)C[C@@H]34)cc2)c1
• InChI: InChI=1S/C29H34N2O3S/c1-20-10-11-21(2)25(18-20)23-12-14-24(15-13-23)28-26-19-30(16-6-7-17-31(26)29(28)32)35(33,34)27-9-5-4-8-22(27)3/h4-5,8-15,18,26,28-29,32H,6-7,16-17,19H2,1-3H3/t26-,28-,29+/m0/s1
• InChIKey: NRCQJDXXJRROAQ-PIZZNKLWSA-N
• XLogP: 4.85
• TPSA: 60.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.67
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (8R,9S,10R)-9-[4-(2,5-dimethylphenyl)phenyl]-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-ol?

The IUPAC name of (8R,9S,10R)-9-[4-(2,5-dimethylphenyl)phenyl]-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-ol (CID 122651514) is (8R,9S,10R)-9-[4-(2,5-dimethylphenyl)phenyl]-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-ol.

What is the SMILES notation for (8R,9S,10R)-9-[4-(2,5-dimethylphenyl)phenyl]-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-ol?

The canonical SMILES for (8R,9S,10R)-9-[4-(2,5-dimethylphenyl)phenyl]-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-ol is Cc1ccc(C)c(-c2ccc([C@@H]3[C@@H](O)N4CCCCN(S(=O)(=O)c5ccccc5C)C[C@@H]34)cc2)c1.

What is the InChIKey of (8R,9S,10R)-9-[4-(2,5-dimethylphenyl)phenyl]-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-ol?

The InChIKey is NRCQJDXXJRROAQ-PIZZNKLWSA-N. The full InChI is InChI=1S/C29H34N2O3S/c1-20-10-11-21(2)25(18-20)23-12-14-24(15-13-23)28-26-19-30(16-6-7-17-31(26)29(28)32)35(33,34)27-9-5-4-8-22(27)3/h4-5,8-15,18,26,28-29,32H,6-7,16-17,19H2,1-3H3/t26-,28-,29+/m0/s1.

What are the key properties of (8R,9S,10R)-9-[4-(2,5-dimethylphenyl)phenyl]-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-ol?

(8R,9S,10R)-9-[4-(2,5-dimethylphenyl)phenyl]-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-ol has a molecular weight of 490.67 g/mol, XLogP of 4.85, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (8R,9S,10R)-9-[4-(2,5-dimethylphenyl)phenyl]-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-ol is sourced from PubChem (CID 122651514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).