[(8S,9R,10R)-6-(benzenesulfonyl)-9-[4-[3-(dimethylamino)prop-1-ynyl]phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol

C26H33N3O3S — CID 134828808

About [(8S,9R,10R)-6-(benzenesulfonyl)-9-[4-[3-(dimethylamino)prop-1-ynyl]phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol

[(8S,9R,10R)-6-(benzenesulfonyl)-9-[4-[3-(dimethylamino)prop-1-ynyl]phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol (PubChem CID 134828808) has the molecular formula C26H33N3O3S and a molecular weight of 467.64 g/mol. Its IUPAC name is [(8S,9R,10R)-6-(benzenesulfonyl)-9-[4-[3-(dimethylamino)prop-1-ynyl]phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol.

Molecular Properties

• Compound Name: [(8S,9R,10R)-6-(benzenesulfonyl)-9-[4-[3-(dimethylamino)prop-1-ynyl]phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
• PubChem CID: 134828808
• Molecular Formula: C26H33N3O3S
• Molecular Weight: 467.64 g/mol
• Exact Mass: 467.22
• IUPAC Name: [(8S,9R,10R)-6-(benzenesulfonyl)-9-[4-[3-(dimethylamino)prop-1-ynyl]phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
• SMILES: CN(C)CC#Cc1ccc([C@@H]2[C@H]3CN(S(=O)(=O)c4ccccc4)CCCCN3[C@H]2CO)cc1
• InChI: InChI=1S/C26H33N3O3S/c1-27(2)16-8-9-21-12-14-22(15-13-21)26-24-19-28(17-6-7-18-29(24)25(26)20-30)33(31,32)23-10-4-3-5-11-23/h3-5,10-15,24-26,30H,6-7,16-20H2,1-2H3/t24-,25+,26-/m1/s1
• InChIKey: MWBXVRZKAQUJRG-UODIDJSMSA-N
• XLogP: 2.21
• TPSA: 64.09 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	467.64
LogP ≤ 5	2.21
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)-6-(benzenesulfonyl)-9-[4-[3-(dimethylamino)prop-1-ynyl]phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol?

The IUPAC name of [(8S,9R,10R)-6-(benzenesulfonyl)-9-[4-[3-(dimethylamino)prop-1-ynyl]phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol (CID 134828808) is [(8S,9R,10R)-6-(benzenesulfonyl)-9-[4-[3-(dimethylamino)prop-1-ynyl]phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol.

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

The canonical SMILES for [(8S,9R,10R)-6-(benzenesulfonyl)-9-[4-[3-(dimethylamino)prop-1-ynyl]phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol is CN(C)CC#Cc1ccc([C@@H]2[C@H]3CN(S(=O)(=O)c4ccccc4)CCCCN3[C@H]2CO)cc1.

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

The InChIKey is MWBXVRZKAQUJRG-UODIDJSMSA-N. The full InChI is InChI=1S/C26H33N3O3S/c1-27(2)16-8-9-21-12-14-22(15-13-21)26-24-19-28(17-6-7-18-29(24)25(26)20-30)33(31,32)23-10-4-3-5-11-23/h3-5,10-15,24-26,30H,6-7,16-20H2,1-2H3/t24-,25+,26-/m1/s1.

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

[(8S,9R,10R)-6-(benzenesulfonyl)-9-[4-[3-(dimethylamino)prop-1-ynyl]phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol has a molecular weight of 467.64 g/mol, XLogP of 2.21, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(8S,9R,10R)-6-(benzenesulfonyl)-9-[4-[3-(dimethylamino)prop-1-ynyl]phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol is sourced from PubChem (CID 134828808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).