[(8S,9R,10R)-9-[4-(3-methoxyprop-1-ynyl)phenyl]-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol

C26H32N2O4S — CID 54668533

About [(8S,9R,10R)-9-[4-(3-methoxyprop-1-ynyl)phenyl]-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol

[(8S,9R,10R)-9-[4-(3-methoxyprop-1-ynyl)phenyl]-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol (PubChem CID 54668533) has the molecular formula C26H32N2O4S and a molecular weight of 468.62 g/mol. Its IUPAC name is [(8S,9R,10R)-9-[4-(3-methoxyprop-1-ynyl)phenyl]-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol.

Molecular Properties

• Compound Name: [(8S,9R,10R)-9-[4-(3-methoxyprop-1-ynyl)phenyl]-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
• PubChem CID: 54668533
• Molecular Formula: C26H32N2O4S
• Molecular Weight: 468.62 g/mol
• Exact Mass: 468.21
• IUPAC Name: [(8S,9R,10R)-9-[4-(3-methoxyprop-1-ynyl)phenyl]-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
• SMILES: COCC#Cc1ccc([C@@H]2[C@H]3CN(S(=O)(=O)c4ccccc4C)CCCCN3[C@H]2CO)cc1
• InChI: InChI=1S/C26H32N2O4S/c1-20-8-3-4-10-25(20)33(30,31)27-15-5-6-16-28-23(18-27)26(24(28)19-29)22-13-11-21(12-14-22)9-7-17-32-2/h3-4,8,10-14,23-24,26,29H,5-6,15-19H2,1-2H3/t23-,24+,26-/m1/s1
• InChIKey: MQIXLZJMWPJVMP-RMTZWNOUSA-N
• XLogP: 2.61
• TPSA: 70.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	468.62
LogP ≤ 5	2.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(8S,9R,10R)-9-[4-(3-methoxyprop-1-ynyl)phenyl]-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol?

The IUPAC name of [(8S,9R,10R)-9-[4-(3-methoxyprop-1-ynyl)phenyl]-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol (CID 54668533) is [(8S,9R,10R)-9-[4-(3-methoxyprop-1-ynyl)phenyl]-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol.

What is the SMILES notation for [(8S,9R,10R)-9-[4-(3-methoxyprop-1-ynyl)phenyl]-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol?

The canonical SMILES for [(8S,9R,10R)-9-[4-(3-methoxyprop-1-ynyl)phenyl]-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol is COCC#Cc1ccc([C@@H]2[C@H]3CN(S(=O)(=O)c4ccccc4C)CCCCN3[C@H]2CO)cc1.

What is the InChIKey of [(8S,9R,10R)-9-[4-(3-methoxyprop-1-ynyl)phenyl]-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol?

The InChIKey is MQIXLZJMWPJVMP-RMTZWNOUSA-N. The full InChI is InChI=1S/C26H32N2O4S/c1-20-8-3-4-10-25(20)33(30,31)27-15-5-6-16-28-23(18-27)26(24(28)19-29)22-13-11-21(12-14-22)9-7-17-32-2/h3-4,8,10-14,23-24,26,29H,5-6,15-19H2,1-2H3/t23-,24+,26-/m1/s1.

What are the key properties of [(8S,9R,10R)-9-[4-(3-methoxyprop-1-ynyl)phenyl]-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol?

[(8S,9R,10R)-9-[4-(3-methoxyprop-1-ynyl)phenyl]-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol has a molecular weight of 468.62 g/mol, XLogP of 2.61, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(8S,9R,10R)-9-[4-(3-methoxyprop-1-ynyl)phenyl]-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol is sourced from PubChem (CID 54668533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).