(8S,9S,10S)-10-(hydroxymethyl)-9-[4-(4-methylpent-1-ynyl)phenyl]-N-phenyl-1,6-diazabicyclo[6.2.0]decane-6-carboxamide

C28H35N3O2 — CID 54668190

About (8S,9S,10S)-10-(hydroxymethyl)-9-[4-(4-methylpent-1-ynyl)phenyl]-N-phenyl-1,6-diazabicyclo[6.2.0]decane-6-carboxamide

(8S,9S,10S)-10-(hydroxymethyl)-9-[4-(4-methylpent-1-ynyl)phenyl]-N-phenyl-1,6-diazabicyclo[6.2.0]decane-6-carboxamide (PubChem CID 54668190) has the molecular formula C28H35N3O2 and a molecular weight of 445.61 g/mol. Its IUPAC name is (8S,9S,10S)-10-(hydroxymethyl)-9-[4-(4-methylpent-1-ynyl)phenyl]-N-phenyl-1,6-diazabicyclo[6.2.0]decane-6-carboxamide.

Molecular Properties

• Compound Name: (8S,9S,10S)-10-(hydroxymethyl)-9-[4-(4-methylpent-1-ynyl)phenyl]-N-phenyl-1,6-diazabicyclo[6.2.0]decane-6-carboxamide
• PubChem CID: 54668190
• Molecular Formula: C28H35N3O2
• Molecular Weight: 445.61 g/mol
• Exact Mass: 445.27
• IUPAC Name: (8S,9S,10S)-10-(hydroxymethyl)-9-[4-(4-methylpent-1-ynyl)phenyl]-N-phenyl-1,6-diazabicyclo[6.2.0]decane-6-carboxamide
• SMILES: CC(C)CC#Cc1ccc([C@@H]2[C@@H](CO)N3CCCCN(C(=O)Nc4ccccc4)C[C@H]23)cc1
• InChI: InChI=1S/C28H35N3O2/c1-21(2)9-8-10-22-13-15-23(16-14-22)27-25-19-30(17-6-7-18-31(25)26(27)20-32)28(33)29-24-11-4-3-5-12-24/h3-5,11-16,21,25-27,32H,6-7,9,17-20H2,1-2H3,(H,29,33)/t25-,26-,27+/m1/s1
• InChIKey: JJXWNDWNGUIKBW-PFBJBMPXSA-N
• XLogP: 4.54
• TPSA: 55.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.61
LogP ≤ 5	4.54
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 (8S,9S,10S)-10-(hydroxymethyl)-9-[4-(4-methylpent-1-ynyl)phenyl]-N-phenyl-1,6-diazabicyclo[6.2.0]decane-6-carboxamide?

The IUPAC name of (8S,9S,10S)-10-(hydroxymethyl)-9-[4-(4-methylpent-1-ynyl)phenyl]-N-phenyl-1,6-diazabicyclo[6.2.0]decane-6-carboxamide (CID 54668190) is (8S,9S,10S)-10-(hydroxymethyl)-9-[4-(4-methylpent-1-ynyl)phenyl]-N-phenyl-1,6-diazabicyclo[6.2.0]decane-6-carboxamide.

What is the SMILES notation for (8S,9S,10S)-10-(hydroxymethyl)-9-[4-(4-methylpent-1-ynyl)phenyl]-N-phenyl-1,6-diazabicyclo[6.2.0]decane-6-carboxamide?

The canonical SMILES for (8S,9S,10S)-10-(hydroxymethyl)-9-[4-(4-methylpent-1-ynyl)phenyl]-N-phenyl-1,6-diazabicyclo[6.2.0]decane-6-carboxamide is CC(C)CC#Cc1ccc([C@@H]2[C@@H](CO)N3CCCCN(C(=O)Nc4ccccc4)C[C@H]23)cc1.

What is the InChIKey of (8S,9S,10S)-10-(hydroxymethyl)-9-[4-(4-methylpent-1-ynyl)phenyl]-N-phenyl-1,6-diazabicyclo[6.2.0]decane-6-carboxamide?

The InChIKey is JJXWNDWNGUIKBW-PFBJBMPXSA-N. The full InChI is InChI=1S/C28H35N3O2/c1-21(2)9-8-10-22-13-15-23(16-14-22)27-25-19-30(17-6-7-18-31(25)26(27)20-32)28(33)29-24-11-4-3-5-12-24/h3-5,11-16,21,25-27,32H,6-7,9,17-20H2,1-2H3,(H,29,33)/t25-,26-,27+/m1/s1.

What are the key properties of (8S,9S,10S)-10-(hydroxymethyl)-9-[4-(4-methylpent-1-ynyl)phenyl]-N-phenyl-1,6-diazabicyclo[6.2.0]decane-6-carboxamide?

(8S,9S,10S)-10-(hydroxymethyl)-9-[4-(4-methylpent-1-ynyl)phenyl]-N-phenyl-1,6-diazabicyclo[6.2.0]decane-6-carboxamide has a molecular weight of 445.61 g/mol, XLogP of 4.54, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (8S,9S,10S)-10-(hydroxymethyl)-9-[4-(4-methylpent-1-ynyl)phenyl]-N-phenyl-1,6-diazabicyclo[6.2.0]decane-6-carboxamide is sourced from PubChem (CID 54668190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).