(8S,9R,10S)-10-(hydroxymethyl)-N-phenyl-9-[4-(2-pyridin-3-ylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide

C29H30N4O2 — CID 54668405

About (8S,9R,10S)-10-(hydroxymethyl)-N-phenyl-9-[4-(2-pyridin-3-ylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide

(8S,9R,10S)-10-(hydroxymethyl)-N-phenyl-9-[4-(2-pyridin-3-ylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide (PubChem CID 54668405) has the molecular formula C29H30N4O2 and a molecular weight of 466.59 g/mol. Its IUPAC name is (8S,9R,10S)-10-(hydroxymethyl)-N-phenyl-9-[4-(2-pyridin-3-ylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide.

Molecular Properties

• Compound Name: (8S,9R,10S)-10-(hydroxymethyl)-N-phenyl-9-[4-(2-pyridin-3-ylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide
• PubChem CID: 54668405
• Molecular Formula: C29H30N4O2
• Molecular Weight: 466.59 g/mol
• Exact Mass: 466.24
• IUPAC Name: (8S,9R,10S)-10-(hydroxymethyl)-N-phenyl-9-[4-(2-pyridin-3-ylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide
• SMILES: O=C(Nc1ccccc1)N1CCCCN2[C@H](CO)[C@H](c3ccc(C#Cc4cccnc4)cc3)[C@H]2C1
• InChI: InChI=1S/C29H30N4O2/c34-21-27-28(24-14-12-22(13-15-24)10-11-23-7-6-16-30-19-23)26-20-32(17-4-5-18-33(26)27)29(35)31-25-8-2-1-3-9-25/h1-3,6-9,12-16,19,26-28,34H,4-5,17-18,20-21H2,(H,31,35)/t26-,27-,28-/m1/s1
• InChIKey: NGQHBJSCOWDNGO-JCYYIGJDSA-N
• XLogP: 3.94
• TPSA: 68.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.59
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (8S,9R,10S)-10-(hydroxymethyl)-N-phenyl-9-[4-(2-pyridin-3-ylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide?

The IUPAC name of (8S,9R,10S)-10-(hydroxymethyl)-N-phenyl-9-[4-(2-pyridin-3-ylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide (CID 54668405) is (8S,9R,10S)-10-(hydroxymethyl)-N-phenyl-9-[4-(2-pyridin-3-ylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide.

What is the SMILES notation for (8S,9R,10S)-10-(hydroxymethyl)-N-phenyl-9-[4-(2-pyridin-3-ylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide?

The canonical SMILES for (8S,9R,10S)-10-(hydroxymethyl)-N-phenyl-9-[4-(2-pyridin-3-ylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide is O=C(Nc1ccccc1)N1CCCCN2[C@H](CO)[C@H](c3ccc(C#Cc4cccnc4)cc3)[C@H]2C1.

What is the InChIKey of (8S,9R,10S)-10-(hydroxymethyl)-N-phenyl-9-[4-(2-pyridin-3-ylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide?

The InChIKey is NGQHBJSCOWDNGO-JCYYIGJDSA-N. The full InChI is InChI=1S/C29H30N4O2/c34-21-27-28(24-14-12-22(13-15-24)10-11-23-7-6-16-30-19-23)26-20-32(17-4-5-18-33(26)27)29(35)31-25-8-2-1-3-9-25/h1-3,6-9,12-16,19,26-28,34H,4-5,17-18,20-21H2,(H,31,35)/t26-,27-,28-/m1/s1.

What are the key properties of (8S,9R,10S)-10-(hydroxymethyl)-N-phenyl-9-[4-(2-pyridin-3-ylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide?

(8S,9R,10S)-10-(hydroxymethyl)-N-phenyl-9-[4-(2-pyridin-3-ylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide has a molecular weight of 466.59 g/mol, XLogP of 3.94, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (8S,9R,10S)-10-(hydroxymethyl)-N-phenyl-9-[4-(2-pyridin-3-ylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide is sourced from PubChem (CID 54668405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).