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

C26H39N3O2 — CID 54667073

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

[(8R,9S,10R)-9-[4-[3-(dimethylamino)prop-1-ynyl]phenyl]-6-(oxan-4-ylmethyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol (PubChem CID 54667073) has the molecular formula C26H39N3O2 and a molecular weight of 425.62 g/mol. Its IUPAC name is [(8R,9S,10R)-9-[4-[3-(dimethylamino)prop-1-ynyl]phenyl]-6-(oxan-4-ylmethyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol.

Molecular Properties

• Compound Name: [(8R,9S,10R)-9-[4-[3-(dimethylamino)prop-1-ynyl]phenyl]-6-(oxan-4-ylmethyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
• PubChem CID: 54667073
• Molecular Formula: C26H39N3O2
• Molecular Weight: 425.62 g/mol
• Exact Mass: 425.30
• IUPAC Name: [(8R,9S,10R)-9-[4-[3-(dimethylamino)prop-1-ynyl]phenyl]-6-(oxan-4-ylmethyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
• SMILES: CN(C)CC#Cc1ccc([C@@H]2[C@H](CO)N3CCCCN(CC4CCOCC4)C[C@@H]23)cc1
• InChI: InChI=1S/C26H39N3O2/c1-27(2)13-5-6-21-7-9-23(10-8-21)26-24-19-28(18-22-11-16-31-17-12-22)14-3-4-15-29(24)25(26)20-30/h7-10,22,24-26,30H,3-4,11-20H2,1-2H3/t24-,25-,26-/m0/s1
• InChIKey: FFADYTJPCMLSOJ-GSDHBNRESA-N
• XLogP: 2.25
• TPSA: 39.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	425.62
LogP ≤ 5	2.25
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 [(8R,9S,10R)-9-[4-[3-(dimethylamino)prop-1-ynyl]phenyl]-6-(oxan-4-ylmethyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol?

The IUPAC name of [(8R,9S,10R)-9-[4-[3-(dimethylamino)prop-1-ynyl]phenyl]-6-(oxan-4-ylmethyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol (CID 54667073) is [(8R,9S,10R)-9-[4-[3-(dimethylamino)prop-1-ynyl]phenyl]-6-(oxan-4-ylmethyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol.

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

The canonical SMILES for [(8R,9S,10R)-9-[4-[3-(dimethylamino)prop-1-ynyl]phenyl]-6-(oxan-4-ylmethyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol is CN(C)CC#Cc1ccc([C@@H]2[C@H](CO)N3CCCCN(CC4CCOCC4)C[C@@H]23)cc1.

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

The InChIKey is FFADYTJPCMLSOJ-GSDHBNRESA-N. The full InChI is InChI=1S/C26H39N3O2/c1-27(2)13-5-6-21-7-9-23(10-8-21)26-24-19-28(18-22-11-16-31-17-12-22)14-3-4-15-29(24)25(26)20-30/h7-10,22,24-26,30H,3-4,11-20H2,1-2H3/t24-,25-,26-/m0/s1.

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

[(8R,9S,10R)-9-[4-[3-(dimethylamino)prop-1-ynyl]phenyl]-6-(oxan-4-ylmethyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol has a molecular weight of 425.62 g/mol, XLogP of 2.25, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(8R,9S,10R)-9-[4-[3-(dimethylamino)prop-1-ynyl]phenyl]-6-(oxan-4-ylmethyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol is sourced from PubChem (CID 54667073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).