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

C24H33N3O2 — CID 54667354

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

(8R,9R,10S)-9-[4-(2-cyclopropylethynyl)phenyl]-10-(hydroxymethyl)-N-propan-2-yl-1,6-diazabicyclo[6.2.0]decane-6-carboxamide (PubChem CID 54667354) has the molecular formula C24H33N3O2 and a molecular weight of 395.55 g/mol. Its IUPAC name is (8R,9R,10S)-9-[4-(2-cyclopropylethynyl)phenyl]-10-(hydroxymethyl)-N-propan-2-yl-1,6-diazabicyclo[6.2.0]decane-6-carboxamide.

Molecular Properties

• Compound Name: (8R,9R,10S)-9-[4-(2-cyclopropylethynyl)phenyl]-10-(hydroxymethyl)-N-propan-2-yl-1,6-diazabicyclo[6.2.0]decane-6-carboxamide
• PubChem CID: 54667354
• Molecular Formula: C24H33N3O2
• Molecular Weight: 395.55 g/mol
• Exact Mass: 395.26
• IUPAC Name: (8R,9R,10S)-9-[4-(2-cyclopropylethynyl)phenyl]-10-(hydroxymethyl)-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#CC4CC4)cc3)[C@@H]2C1
• InChI: InChI=1S/C24H33N3O2/c1-17(2)25-24(29)26-13-3-4-14-27-21(15-26)23(22(27)16-28)20-11-9-19(10-12-20)8-7-18-5-6-18/h9-12,17-18,21-23,28H,3-6,13-16H2,1-2H3,(H,25,29)/t21-,22+,23+/m0/s1
• InChIKey: XTERHJHICNBKCV-YTFSRNRJSA-N
• XLogP: 2.79
• TPSA: 55.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	395.55
LogP ≤ 5	2.79
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,10S)-9-[4-(2-cyclopropylethynyl)phenyl]-10-(hydroxymethyl)-N-propan-2-yl-1,6-diazabicyclo[6.2.0]decane-6-carboxamide?

The IUPAC name of (8R,9R,10S)-9-[4-(2-cyclopropylethynyl)phenyl]-10-(hydroxymethyl)-N-propan-2-yl-1,6-diazabicyclo[6.2.0]decane-6-carboxamide (CID 54667354) is (8R,9R,10S)-9-[4-(2-cyclopropylethynyl)phenyl]-10-(hydroxymethyl)-N-propan-2-yl-1,6-diazabicyclo[6.2.0]decane-6-carboxamide.

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

The canonical SMILES for (8R,9R,10S)-9-[4-(2-cyclopropylethynyl)phenyl]-10-(hydroxymethyl)-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#CC4CC4)cc3)[C@@H]2C1.

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

The InChIKey is XTERHJHICNBKCV-YTFSRNRJSA-N. The full InChI is InChI=1S/C24H33N3O2/c1-17(2)25-24(29)26-13-3-4-14-27-21(15-26)23(22(27)16-28)20-11-9-19(10-12-20)8-7-18-5-6-18/h9-12,17-18,21-23,28H,3-6,13-16H2,1-2H3,(H,25,29)/t21-,22+,23+/m0/s1.

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

(8R,9R,10S)-9-[4-(2-cyclopropylethynyl)phenyl]-10-(hydroxymethyl)-N-propan-2-yl-1,6-diazabicyclo[6.2.0]decane-6-carboxamide has a molecular weight of 395.55 g/mol, XLogP of 2.79, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (8R,9R,10S)-9-[4-(2-cyclopropylethynyl)phenyl]-10-(hydroxymethyl)-N-propan-2-yl-1,6-diazabicyclo[6.2.0]decane-6-carboxamide is sourced from PubChem (CID 54667354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).