(1R,5S)-6-(3-methylbut-2-enyl)-3-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

C16H24N4O2 — CID 133117504

About (1R,5S)-6-(3-methylbut-2-enyl)-3-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

(1R,5S)-6-(3-methylbut-2-enyl)-3-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one (PubChem CID 133117504) has the molecular formula C16H24N4O2 and a molecular weight of 304.39 g/mol. Its IUPAC name is (1R,5S)-6-(3-methylbut-2-enyl)-3-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one.

Molecular Properties

• Compound Name: (1R,5S)-6-(3-methylbut-2-enyl)-3-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• PubChem CID: 133117504
• Molecular Formula: C16H24N4O2
• Molecular Weight: 304.39 g/mol
• Exact Mass: 304.19
• IUPAC Name: (1R,5S)-6-(3-methylbut-2-enyl)-3-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• SMILES: CC(C)=CCN1C(=O)[C@@H]2CC[C@H]1CN(Cc1nnc(C)o1)C2
• InChI: InChI=1S/C16H24N4O2/c1-11(2)6-7-20-14-5-4-13(16(20)21)8-19(9-14)10-15-18-17-12(3)22-15/h6,13-14H,4-5,7-10H2,1-3H3/t13-,14+/m1/s1
• InChIKey: PVOQSRVHEZFUDO-KGLIPLIRSA-N
• XLogP: 1.77
• TPSA: 62.47 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	304.39
LogP ≤ 5	1.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-6-(3-methylbut-2-enyl)-3-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one?

The IUPAC name of (1R,5S)-6-(3-methylbut-2-enyl)-3-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one (CID 133117504) is (1R,5S)-6-(3-methylbut-2-enyl)-3-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one.

What is the SMILES notation for (1R,5S)-6-(3-methylbut-2-enyl)-3-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one?

The canonical SMILES for (1R,5S)-6-(3-methylbut-2-enyl)-3-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one is CC(C)=CCN1C(=O)[C@@H]2CC[C@H]1CN(Cc1nnc(C)o1)C2.

What is the InChIKey of (1R,5S)-6-(3-methylbut-2-enyl)-3-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one?

The InChIKey is PVOQSRVHEZFUDO-KGLIPLIRSA-N. The full InChI is InChI=1S/C16H24N4O2/c1-11(2)6-7-20-14-5-4-13(16(20)21)8-19(9-14)10-15-18-17-12(3)22-15/h6,13-14H,4-5,7-10H2,1-3H3/t13-,14+/m1/s1.

What are the key properties of (1R,5S)-6-(3-methylbut-2-enyl)-3-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one?

(1R,5S)-6-(3-methylbut-2-enyl)-3-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one has a molecular weight of 304.39 g/mol, XLogP of 1.77, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,5S)-6-(3-methylbut-2-enyl)-3-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one is sourced from PubChem (CID 133117504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).