(1S,5R)-6-(3-methylbut-2-enyl)-3-[(3-pyrazol-1-ylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

C22H28N4O — CID 72881211

About (1S,5R)-6-(3-methylbut-2-enyl)-3-[(3-pyrazol-1-ylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

(1S,5R)-6-(3-methylbut-2-enyl)-3-[(3-pyrazol-1-ylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one (PubChem CID 72881211) has the molecular formula C22H28N4O and a molecular weight of 364.49 g/mol. Its IUPAC name is (1S,5R)-6-(3-methylbut-2-enyl)-3-[(3-pyrazol-1-ylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one.

Molecular Properties

• Compound Name: (1S,5R)-6-(3-methylbut-2-enyl)-3-[(3-pyrazol-1-ylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• PubChem CID: 72881211
• Molecular Formula: C22H28N4O
• Molecular Weight: 364.49 g/mol
• Exact Mass: 364.23
• IUPAC Name: (1S,5R)-6-(3-methylbut-2-enyl)-3-[(3-pyrazol-1-ylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• SMILES: CC(C)=CCN1C(=O)[C@H]2CC[C@@H]1CN(Cc1cccc(-n3cccn3)c1)C2
• InChI: InChI=1S/C22H28N4O/c1-17(2)9-12-25-21-8-7-19(22(25)27)15-24(16-21)14-18-5-3-6-20(13-18)26-11-4-10-23-26/h3-6,9-11,13,19,21H,7-8,12,14-16H2,1-2H3/t19-,21+/m0/s1
• InChIKey: KCMTWWBHCGMQJT-PZJWPPBQSA-N
• XLogP: 3.26
• TPSA: 41.37 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	364.49
LogP ≤ 5	3.26
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 (1S,5R)-6-(3-methylbut-2-enyl)-3-[(3-pyrazol-1-ylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one?

The IUPAC name of (1S,5R)-6-(3-methylbut-2-enyl)-3-[(3-pyrazol-1-ylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one (CID 72881211) is (1S,5R)-6-(3-methylbut-2-enyl)-3-[(3-pyrazol-1-ylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one.

What is the SMILES notation for (1S,5R)-6-(3-methylbut-2-enyl)-3-[(3-pyrazol-1-ylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one?

The canonical SMILES for (1S,5R)-6-(3-methylbut-2-enyl)-3-[(3-pyrazol-1-ylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one is CC(C)=CCN1C(=O)[C@H]2CC[C@@H]1CN(Cc1cccc(-n3cccn3)c1)C2.

What is the InChIKey of (1S,5R)-6-(3-methylbut-2-enyl)-3-[(3-pyrazol-1-ylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one?

The InChIKey is KCMTWWBHCGMQJT-PZJWPPBQSA-N. The full InChI is InChI=1S/C22H28N4O/c1-17(2)9-12-25-21-8-7-19(22(25)27)15-24(16-21)14-18-5-3-6-20(13-18)26-11-4-10-23-26/h3-6,9-11,13,19,21H,7-8,12,14-16H2,1-2H3/t19-,21+/m0/s1.

What are the key properties of (1S,5R)-6-(3-methylbut-2-enyl)-3-[(3-pyrazol-1-ylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one?

(1S,5R)-6-(3-methylbut-2-enyl)-3-[(3-pyrazol-1-ylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one has a molecular weight of 364.49 g/mol, XLogP of 3.26, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,5R)-6-(3-methylbut-2-enyl)-3-[(3-pyrazol-1-ylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one is sourced from PubChem (CID 72881211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).