[(1S,5S)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(1-ethyl-3-propan-2-ylpyrazol-5-yl)methanone

C23H32N4O — CID 133123475

About [(1S,5S)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(1-ethyl-3-propan-2-ylpyrazol-5-yl)methanone

[(1S,5S)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(1-ethyl-3-propan-2-ylpyrazol-5-yl)methanone (PubChem CID 133123475) has the molecular formula C23H32N4O and a molecular weight of 380.54 g/mol. Its IUPAC name is [(1S,5S)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(1-ethyl-3-propan-2-ylpyrazol-5-yl)methanone.

Molecular Properties

• Compound Name: [(1S,5S)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(1-ethyl-3-propan-2-ylpyrazol-5-yl)methanone
• PubChem CID: 133123475
• Molecular Formula: C23H32N4O
• Molecular Weight: 380.54 g/mol
• Exact Mass: 380.26
• IUPAC Name: [(1S,5S)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(1-ethyl-3-propan-2-ylpyrazol-5-yl)methanone
• SMILES: CCn1nc(C(C)C)cc1C(=O)N1C[C@H]2CC[C@@H](C1)N(Cc1ccccc1)C2
• InChI: InChI=1S/C23H32N4O/c1-4-27-22(12-21(24-27)17(2)3)23(28)26-15-19-10-11-20(16-26)25(14-19)13-18-8-6-5-7-9-18/h5-9,12,17,19-20H,4,10-11,13-16H2,1-3H3/t19-,20-/m0/s1
• InChIKey: SAANOMIYUKZQPC-PMACEKPBSA-N
• XLogP: 3.76
• TPSA: 41.37 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	380.54
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [(1S,5S)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(1-ethyl-3-propan-2-ylpyrazol-5-yl)methanone?

The IUPAC name of [(1S,5S)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(1-ethyl-3-propan-2-ylpyrazol-5-yl)methanone (CID 133123475) is [(1S,5S)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(1-ethyl-3-propan-2-ylpyrazol-5-yl)methanone.

What is the SMILES notation for [(1S,5S)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(1-ethyl-3-propan-2-ylpyrazol-5-yl)methanone?

The canonical SMILES for [(1S,5S)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(1-ethyl-3-propan-2-ylpyrazol-5-yl)methanone is CCn1nc(C(C)C)cc1C(=O)N1C[C@H]2CC[C@@H](C1)N(Cc1ccccc1)C2.

What is the InChIKey of [(1S,5S)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(1-ethyl-3-propan-2-ylpyrazol-5-yl)methanone?

The InChIKey is SAANOMIYUKZQPC-PMACEKPBSA-N. The full InChI is InChI=1S/C23H32N4O/c1-4-27-22(12-21(24-27)17(2)3)23(28)26-15-19-10-11-20(16-26)25(14-19)13-18-8-6-5-7-9-18/h5-9,12,17,19-20H,4,10-11,13-16H2,1-3H3/t19-,20-/m0/s1.

What are the key properties of [(1S,5S)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(1-ethyl-3-propan-2-ylpyrazol-5-yl)methanone?

[(1S,5S)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(1-ethyl-3-propan-2-ylpyrazol-5-yl)methanone has a molecular weight of 380.54 g/mol, XLogP of 3.76, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,5S)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(1-ethyl-3-propan-2-ylpyrazol-5-yl)methanone is sourced from PubChem (CID 133123475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).