(8R,9R,10R)-10-(hydroxymethyl)-9-[4-(2-phenylethynyl)phenyl]-N-propan-2-yl-1,6-diazabicyclo[6.2.0]decane-6-carboxamide

C27H33N3O2 — CID 54668226

About (8R,9R,10R)-10-(hydroxymethyl)-9-[4-(2-phenylethynyl)phenyl]-N-propan-2-yl-1,6-diazabicyclo[6.2.0]decane-6-carboxamide

(8R,9R,10R)-10-(hydroxymethyl)-9-[4-(2-phenylethynyl)phenyl]-N-propan-2-yl-1,6-diazabicyclo[6.2.0]decane-6-carboxamide (PubChem CID 54668226) has the molecular formula C27H33N3O2 and a molecular weight of 431.58 g/mol. Its IUPAC name is (8R,9R,10R)-10-(hydroxymethyl)-9-[4-(2-phenylethynyl)phenyl]-N-propan-2-yl-1,6-diazabicyclo[6.2.0]decane-6-carboxamide.

Molecular Properties

• Compound Name: (8R,9R,10R)-10-(hydroxymethyl)-9-[4-(2-phenylethynyl)phenyl]-N-propan-2-yl-1,6-diazabicyclo[6.2.0]decane-6-carboxamide
• PubChem CID: 54668226
• Molecular Formula: C27H33N3O2
• Molecular Weight: 431.58 g/mol
• Exact Mass: 431.26
• IUPAC Name: (8R,9R,10R)-10-(hydroxymethyl)-9-[4-(2-phenylethynyl)phenyl]-N-propan-2-yl-1,6-diazabicyclo[6.2.0]decane-6-carboxamide
• SMILES: CC(C)NC(=O)N1CCCCN2[C@@H](CO)[C@H](c3ccc(C#Cc4ccccc4)cc3)[C@@H]2C1
• InChI: InChI=1S/C27H33N3O2/c1-20(2)28-27(32)29-16-6-7-17-30-24(18-29)26(25(30)19-31)23-14-12-22(13-15-23)11-10-21-8-4-3-5-9-21/h3-5,8-9,12-15,20,24-26,31H,6-7,16-19H2,1-2H3,(H,28,32)/t24-,25-,26+/m0/s1
• InChIKey: SBEBWNSGDTUWCM-KKUQBAQOSA-N
• XLogP: 3.43
• TPSA: 55.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	431.58
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	2
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 (8R,9R,10R)-10-(hydroxymethyl)-9-[4-(2-phenylethynyl)phenyl]-N-propan-2-yl-1,6-diazabicyclo[6.2.0]decane-6-carboxamide?

The IUPAC name of (8R,9R,10R)-10-(hydroxymethyl)-9-[4-(2-phenylethynyl)phenyl]-N-propan-2-yl-1,6-diazabicyclo[6.2.0]decane-6-carboxamide (CID 54668226) is (8R,9R,10R)-10-(hydroxymethyl)-9-[4-(2-phenylethynyl)phenyl]-N-propan-2-yl-1,6-diazabicyclo[6.2.0]decane-6-carboxamide.

What is the SMILES notation for (8R,9R,10R)-10-(hydroxymethyl)-9-[4-(2-phenylethynyl)phenyl]-N-propan-2-yl-1,6-diazabicyclo[6.2.0]decane-6-carboxamide?

The canonical SMILES for (8R,9R,10R)-10-(hydroxymethyl)-9-[4-(2-phenylethynyl)phenyl]-N-propan-2-yl-1,6-diazabicyclo[6.2.0]decane-6-carboxamide is CC(C)NC(=O)N1CCCCN2[C@@H](CO)[C@H](c3ccc(C#Cc4ccccc4)cc3)[C@@H]2C1.

What is the InChIKey of (8R,9R,10R)-10-(hydroxymethyl)-9-[4-(2-phenylethynyl)phenyl]-N-propan-2-yl-1,6-diazabicyclo[6.2.0]decane-6-carboxamide?

The InChIKey is SBEBWNSGDTUWCM-KKUQBAQOSA-N. The full InChI is InChI=1S/C27H33N3O2/c1-20(2)28-27(32)29-16-6-7-17-30-24(18-29)26(25(30)19-31)23-14-12-22(13-15-23)11-10-21-8-4-3-5-9-21/h3-5,8-9,12-15,20,24-26,31H,6-7,16-19H2,1-2H3,(H,28,32)/t24-,25-,26+/m0/s1.

What are the key properties of (8R,9R,10R)-10-(hydroxymethyl)-9-[4-(2-phenylethynyl)phenyl]-N-propan-2-yl-1,6-diazabicyclo[6.2.0]decane-6-carboxamide?

(8R,9R,10R)-10-(hydroxymethyl)-9-[4-(2-phenylethynyl)phenyl]-N-propan-2-yl-1,6-diazabicyclo[6.2.0]decane-6-carboxamide has a molecular weight of 431.58 g/mol, XLogP of 3.43, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (8R,9R,10R)-10-(hydroxymethyl)-9-[4-(2-phenylethynyl)phenyl]-N-propan-2-yl-1,6-diazabicyclo[6.2.0]decane-6-carboxamide is sourced from PubChem (CID 54668226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).