N-[[8-[[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-2-methylpropanamide

C25H36N2O3 — CID 45203893

About N-[[8-[[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-2-methylpropanamide

N-[[8-[[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-2-methylpropanamide (PubChem CID 45203893) has the molecular formula C25H36N2O3 and a molecular weight of 412.57 g/mol. Its IUPAC name is N-[[8-[[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-2-methylpropanamide.

Molecular Properties

• Compound Name: N-[[8-[[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-2-methylpropanamide
• PubChem CID: 45203893
• Molecular Formula: C25H36N2O3
• Molecular Weight: 412.57 g/mol
• Exact Mass: 412.27
• IUPAC Name: N-[[8-[[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-2-methylpropanamide
• SMILES: CC(C)C(=O)NCC1CCC2(CCN(Cc3ccc(C#CC(C)(C)O)cc3)CC2)O1
• InChI: InChI=1S/C25H36N2O3/c1-19(2)23(28)26-17-22-10-12-25(30-22)13-15-27(16-14-25)18-21-7-5-20(6-8-21)9-11-24(3,4)29/h5-8,19,22,29H,10,12-18H2,1-4H3,(H,26,28)
• InChIKey: NCFFTXKYHWMDRH-UHFFFAOYSA-N
• XLogP: 3.09
• TPSA: 61.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	412.57
LogP ≤ 5	3.09
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 N-[[8-[[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-2-methylpropanamide?

The IUPAC name of N-[[8-[[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-2-methylpropanamide (CID 45203893) is N-[[8-[[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-2-methylpropanamide.

What is the SMILES notation for N-[[8-[[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-2-methylpropanamide?

The canonical SMILES for N-[[8-[[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-2-methylpropanamide is CC(C)C(=O)NCC1CCC2(CCN(Cc3ccc(C#CC(C)(C)O)cc3)CC2)O1.

What is the InChIKey of N-[[8-[[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-2-methylpropanamide?

The InChIKey is NCFFTXKYHWMDRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N2O3/c1-19(2)23(28)26-17-22-10-12-25(30-22)13-15-27(16-14-25)18-21-7-5-20(6-8-21)9-11-24(3,4)29/h5-8,19,22,29H,10,12-18H2,1-4H3,(H,26,28).

What are the key properties of N-[[8-[[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-2-methylpropanamide?

N-[[8-[[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-2-methylpropanamide has a molecular weight of 412.57 g/mol, XLogP of 3.09, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[8-[[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-2-methylpropanamide is sourced from PubChem (CID 45203893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).