(2E,5S)-4-methyl-2-[[4-(3-methylbut-2-enoxy)phenyl]methylidene]spiro[1,4-diazabicyclo[3.2.1]octane-7,4'-cyclohexane]-1'-one

C24H32N2O2 — CID 11303544

About (2E,5S)-4-methyl-2-[[4-(3-methylbut-2-enoxy)phenyl]methylidene]spiro[1,4-diazabicyclo[3.2.1]octane-7,4'-cyclohexane]-1'-one

(2E,5S)-4-methyl-2-[[4-(3-methylbut-2-enoxy)phenyl]methylidene]spiro[1,4-diazabicyclo[3.2.1]octane-7,4'-cyclohexane]-1'-one (PubChem CID 11303544) has the molecular formula C24H32N2O2 and a molecular weight of 380.53 g/mol. Its IUPAC name is (2E,5S)-4-methyl-2-[[4-(3-methylbut-2-enoxy)phenyl]methylidene]spiro[1,4-diazabicyclo[3.2.1]octane-7,4'-cyclohexane]-1'-one.

Molecular Properties

• Compound Name: (2E,5S)-4-methyl-2-[[4-(3-methylbut-2-enoxy)phenyl]methylidene]spiro[1,4-diazabicyclo[3.2.1]octane-7,4'-cyclohexane]-1'-one
• PubChem CID: 11303544
• Molecular Formula: C24H32N2O2
• Molecular Weight: 380.53 g/mol
• Exact Mass: 380.25
• IUPAC Name: (2E,5S)-4-methyl-2-[[4-(3-methylbut-2-enoxy)phenyl]methylidene]spiro[1,4-diazabicyclo[3.2.1]octane-7,4'-cyclohexane]-1'-one
• SMILES: CC(C)=CCOc1ccc(/C=C2\CN(C)[C@@H]3CN2C2(CCC(=O)CC2)C3)cc1
• InChI: InChI=1S/C24H32N2O2/c1-18(2)10-13-28-23-6-4-19(5-7-23)14-20-16-25(3)21-15-24(26(20)17-21)11-8-22(27)9-12-24/h4-7,10,14,21H,8-9,11-13,15-17H2,1-3H3/b20-14+/t21-/m0/s1
• InChIKey: SNLVKYYGZXFUKV-UKQGIEBLSA-N
• XLogP: 4.27
• TPSA: 32.78 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	380.53
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2E,5S)-4-methyl-2-[[4-(3-methylbut-2-enoxy)phenyl]methylidene]spiro[1,4-diazabicyclo[3.2.1]octane-7,4'-cyclohexane]-1'-one?

The IUPAC name of (2E,5S)-4-methyl-2-[[4-(3-methylbut-2-enoxy)phenyl]methylidene]spiro[1,4-diazabicyclo[3.2.1]octane-7,4'-cyclohexane]-1'-one (CID 11303544) is (2E,5S)-4-methyl-2-[[4-(3-methylbut-2-enoxy)phenyl]methylidene]spiro[1,4-diazabicyclo[3.2.1]octane-7,4'-cyclohexane]-1'-one.

What is the SMILES notation for (2E,5S)-4-methyl-2-[[4-(3-methylbut-2-enoxy)phenyl]methylidene]spiro[1,4-diazabicyclo[3.2.1]octane-7,4'-cyclohexane]-1'-one?

The canonical SMILES for (2E,5S)-4-methyl-2-[[4-(3-methylbut-2-enoxy)phenyl]methylidene]spiro[1,4-diazabicyclo[3.2.1]octane-7,4'-cyclohexane]-1'-one is CC(C)=CCOc1ccc(/C=C2\CN(C)[C@@H]3CN2C2(CCC(=O)CC2)C3)cc1.

What is the InChIKey of (2E,5S)-4-methyl-2-[[4-(3-methylbut-2-enoxy)phenyl]methylidene]spiro[1,4-diazabicyclo[3.2.1]octane-7,4'-cyclohexane]-1'-one?

The InChIKey is SNLVKYYGZXFUKV-UKQGIEBLSA-N. The full InChI is InChI=1S/C24H32N2O2/c1-18(2)10-13-28-23-6-4-19(5-7-23)14-20-16-25(3)21-15-24(26(20)17-21)11-8-22(27)9-12-24/h4-7,10,14,21H,8-9,11-13,15-17H2,1-3H3/b20-14+/t21-/m0/s1.

What are the key properties of (2E,5S)-4-methyl-2-[[4-(3-methylbut-2-enoxy)phenyl]methylidene]spiro[1,4-diazabicyclo[3.2.1]octane-7,4'-cyclohexane]-1'-one?

(2E,5S)-4-methyl-2-[[4-(3-methylbut-2-enoxy)phenyl]methylidene]spiro[1,4-diazabicyclo[3.2.1]octane-7,4'-cyclohexane]-1'-one has a molecular weight of 380.53 g/mol, XLogP of 4.27, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,5S)-4-methyl-2-[[4-(3-methylbut-2-enoxy)phenyl]methylidene]spiro[1,4-diazabicyclo[3.2.1]octane-7,4'-cyclohexane]-1'-one is sourced from PubChem (CID 11303544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).