[(8S,9R,10R)-6-[(3-methoxyphenyl)methyl]-9-[4-(2-pyridin-3-ylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol

C30H33N3O2 — CID 54667657

About [(8S,9R,10R)-6-[(3-methoxyphenyl)methyl]-9-[4-(2-pyridin-3-ylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol

[(8S,9R,10R)-6-[(3-methoxyphenyl)methyl]-9-[4-(2-pyridin-3-ylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol (PubChem CID 54667657) has the molecular formula C30H33N3O2 and a molecular weight of 467.61 g/mol. Its IUPAC name is [(8S,9R,10R)-6-[(3-methoxyphenyl)methyl]-9-[4-(2-pyridin-3-ylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol.

Molecular Properties

• Compound Name: [(8S,9R,10R)-6-[(3-methoxyphenyl)methyl]-9-[4-(2-pyridin-3-ylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
• PubChem CID: 54667657
• Molecular Formula: C30H33N3O2
• Molecular Weight: 467.61 g/mol
• Exact Mass: 467.26
• IUPAC Name: [(8S,9R,10R)-6-[(3-methoxyphenyl)methyl]-9-[4-(2-pyridin-3-ylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol
• SMILES: COc1cccc(CN2CCCCN3[C@H](C2)[C@@H](c2ccc(C#Cc4cccnc4)cc2)[C@@H]3CO)c1
• InChI: InChI=1S/C30H33N3O2/c1-35-27-8-4-6-25(18-27)20-32-16-2-3-17-33-28(21-32)30(29(33)22-34)26-13-11-23(12-14-26)9-10-24-7-5-15-31-19-24/h4-8,11-15,18-19,28-30,34H,2-3,16-17,20-22H2,1H3/t28-,29+,30-/m1/s1
• InChIKey: FYXDACSVJWFKDE-DYIKCSJPSA-N
• XLogP: 3.91
• TPSA: 48.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.61
LogP ≤ 5	3.91
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-[(3-methoxyphenyl)methyl]-9-[4-(2-pyridin-3-ylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol?

The IUPAC name of [(8S,9R,10R)-6-[(3-methoxyphenyl)methyl]-9-[4-(2-pyridin-3-ylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol (CID 54667657) is [(8S,9R,10R)-6-[(3-methoxyphenyl)methyl]-9-[4-(2-pyridin-3-ylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol.

What is the SMILES notation for [(8S,9R,10R)-6-[(3-methoxyphenyl)methyl]-9-[4-(2-pyridin-3-ylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol?

The canonical SMILES for [(8S,9R,10R)-6-[(3-methoxyphenyl)methyl]-9-[4-(2-pyridin-3-ylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol is COc1cccc(CN2CCCCN3[C@H](C2)[C@@H](c2ccc(C#Cc4cccnc4)cc2)[C@@H]3CO)c1.

What is the InChIKey of [(8S,9R,10R)-6-[(3-methoxyphenyl)methyl]-9-[4-(2-pyridin-3-ylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol?

The InChIKey is FYXDACSVJWFKDE-DYIKCSJPSA-N. The full InChI is InChI=1S/C30H33N3O2/c1-35-27-8-4-6-25(18-27)20-32-16-2-3-17-33-28(21-32)30(29(33)22-34)26-13-11-23(12-14-26)9-10-24-7-5-15-31-19-24/h4-8,11-15,18-19,28-30,34H,2-3,16-17,20-22H2,1H3/t28-,29+,30-/m1/s1.

What are the key properties of [(8S,9R,10R)-6-[(3-methoxyphenyl)methyl]-9-[4-(2-pyridin-3-ylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol?

[(8S,9R,10R)-6-[(3-methoxyphenyl)methyl]-9-[4-(2-pyridin-3-ylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol has a molecular weight of 467.61 g/mol, XLogP of 3.91, 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-[(3-methoxyphenyl)methyl]-9-[4-(2-pyridin-3-ylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol is sourced from PubChem (CID 54667657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).