1-[(8R,9S,10R)-10-butyl-9-[4-(2-phenylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-(4-methoxyphenyl)ethanone

C35H40N2O2 — CID 161435366

About 1-[(8R,9S,10R)-10-butyl-9-[4-(2-phenylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-(4-methoxyphenyl)ethanone

1-[(8R,9S,10R)-10-butyl-9-[4-(2-phenylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-(4-methoxyphenyl)ethanone (PubChem CID 161435366) has the molecular formula C35H40N2O2 and a molecular weight of 520.72 g/mol. Its IUPAC name is 1-[(8R,9S,10R)-10-butyl-9-[4-(2-phenylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-(4-methoxyphenyl)ethanone.

Molecular Properties

• Compound Name: 1-[(8R,9S,10R)-10-butyl-9-[4-(2-phenylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-(4-methoxyphenyl)ethanone
• PubChem CID: 161435366
• Molecular Formula: C35H40N2O2
• Molecular Weight: 520.72 g/mol
• Exact Mass: 520.31
• IUPAC Name: 1-[(8R,9S,10R)-10-butyl-9-[4-(2-phenylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-(4-methoxyphenyl)ethanone
• SMILES: CCCC[C@@H]1[C@H](c2ccc(C#Cc3ccccc3)cc2)[C@@H]2CN(C(=O)Cc3ccc(OC)cc3)CCCCN12
• InChI: InChI=1S/C35H40N2O2/c1-3-4-12-32-35(30-19-15-28(16-20-30)14-13-27-10-6-5-7-11-27)33-26-36(23-8-9-24-37(32)33)34(38)25-29-17-21-31(39-2)22-18-29/h5-7,10-11,15-22,32-33,35H,3-4,8-9,12,23-26H2,1-2H3/t32-,33+,35+/m1/s1
• InChIKey: QSFUBLHJGZWIMA-QDHDVKAFSA-N
• XLogP: 6.29
• TPSA: 32.78 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.72
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(8R,9S,10R)-10-butyl-9-[4-(2-phenylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-(4-methoxyphenyl)ethanone?

The IUPAC name of 1-[(8R,9S,10R)-10-butyl-9-[4-(2-phenylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-(4-methoxyphenyl)ethanone (CID 161435366) is 1-[(8R,9S,10R)-10-butyl-9-[4-(2-phenylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-(4-methoxyphenyl)ethanone.

What is the SMILES notation for 1-[(8R,9S,10R)-10-butyl-9-[4-(2-phenylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-(4-methoxyphenyl)ethanone?

The canonical SMILES for 1-[(8R,9S,10R)-10-butyl-9-[4-(2-phenylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-(4-methoxyphenyl)ethanone is CCCC[C@@H]1[C@H](c2ccc(C#Cc3ccccc3)cc2)[C@@H]2CN(C(=O)Cc3ccc(OC)cc3)CCCCN12.

What is the InChIKey of 1-[(8R,9S,10R)-10-butyl-9-[4-(2-phenylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-(4-methoxyphenyl)ethanone?

The InChIKey is QSFUBLHJGZWIMA-QDHDVKAFSA-N. The full InChI is InChI=1S/C35H40N2O2/c1-3-4-12-32-35(30-19-15-28(16-20-30)14-13-27-10-6-5-7-11-27)33-26-36(23-8-9-24-37(32)33)34(38)25-29-17-21-31(39-2)22-18-29/h5-7,10-11,15-22,32-33,35H,3-4,8-9,12,23-26H2,1-2H3/t32-,33+,35+/m1/s1.

What are the key properties of 1-[(8R,9S,10R)-10-butyl-9-[4-(2-phenylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-(4-methoxyphenyl)ethanone?

1-[(8R,9S,10R)-10-butyl-9-[4-(2-phenylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-(4-methoxyphenyl)ethanone has a molecular weight of 520.72 g/mol, XLogP of 6.29, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(8R,9S,10R)-10-butyl-9-[4-(2-phenylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-(4-methoxyphenyl)ethanone is sourced from PubChem (CID 161435366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).