[(3R,4R,6R)-6-[[4-(3-aminophenyl)triazol-1-yl]methyl]-1-azoniabicyclo[2.2.2]octan-3-yl]-morpholin-4-ylmethanone

C21H29N6O2+ — CID 11939884

About [(3R,4R,6R)-6-[[4-(3-aminophenyl)triazol-1-yl]methyl]-1-azoniabicyclo[2.2.2]octan-3-yl]-morpholin-4-ylmethanone

[(3R,4R,6R)-6-[[4-(3-aminophenyl)triazol-1-yl]methyl]-1-azoniabicyclo[2.2.2]octan-3-yl]-morpholin-4-ylmethanone (PubChem CID 11939884) has the molecular formula C21H29N6O2+ and a molecular weight of 397.50 g/mol. Its IUPAC name is [(3R,4R,6R)-6-[[4-(3-aminophenyl)triazol-1-yl]methyl]-1-azoniabicyclo[2.2.2]octan-3-yl]-morpholin-4-ylmethanone.

Molecular Properties

• Compound Name: [(3R,4R,6R)-6-[[4-(3-aminophenyl)triazol-1-yl]methyl]-1-azoniabicyclo[2.2.2]octan-3-yl]-morpholin-4-ylmethanone
• PubChem CID: 11939884
• Molecular Formula: C21H29N6O2+
• Molecular Weight: 397.50 g/mol
• Exact Mass: 397.23
• IUPAC Name: [(3R,4R,6R)-6-[[4-(3-aminophenyl)triazol-1-yl]methyl]-1-azoniabicyclo[2.2.2]octan-3-yl]-morpholin-4-ylmethanone
• SMILES: Nc1cccc(-c2cn(C[C@H]3C[C@H]4CC[NH+]3C[C@@H]4C(=O)N3CCOCC3)nn2)c1
• InChI: InChI=1S/C21H28N6O2/c22-17-3-1-2-16(10-17)20-14-27(24-23-20)12-18-11-15-4-5-26(18)13-19(15)21(28)25-6-8-29-9-7-25/h1-3,10,14-15,18-19H,4-9,11-13,22H2/p+1/t15-,18-,19+/m1/s1
• InChIKey: XYFGCNBBVHVKDS-LZQZEXGQSA-O
• XLogP: -0.32
• TPSA: 90.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	397.50
LogP ≤ 5	-0.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3R,4R,6R)-6-[[4-(3-aminophenyl)triazol-1-yl]methyl]-1-azoniabicyclo[2.2.2]octan-3-yl]-morpholin-4-ylmethanone?

The IUPAC name of [(3R,4R,6R)-6-[[4-(3-aminophenyl)triazol-1-yl]methyl]-1-azoniabicyclo[2.2.2]octan-3-yl]-morpholin-4-ylmethanone (CID 11939884) is [(3R,4R,6R)-6-[[4-(3-aminophenyl)triazol-1-yl]methyl]-1-azoniabicyclo[2.2.2]octan-3-yl]-morpholin-4-ylmethanone.

What is the SMILES notation for [(3R,4R,6R)-6-[[4-(3-aminophenyl)triazol-1-yl]methyl]-1-azoniabicyclo[2.2.2]octan-3-yl]-morpholin-4-ylmethanone?

The canonical SMILES for [(3R,4R,6R)-6-[[4-(3-aminophenyl)triazol-1-yl]methyl]-1-azoniabicyclo[2.2.2]octan-3-yl]-morpholin-4-ylmethanone is Nc1cccc(-c2cn(C[C@H]3C[C@H]4CC[NH+]3C[C@@H]4C(=O)N3CCOCC3)nn2)c1.

What is the InChIKey of [(3R,4R,6R)-6-[[4-(3-aminophenyl)triazol-1-yl]methyl]-1-azoniabicyclo[2.2.2]octan-3-yl]-morpholin-4-ylmethanone?

The InChIKey is XYFGCNBBVHVKDS-LZQZEXGQSA-O. The full InChI is InChI=1S/C21H28N6O2/c22-17-3-1-2-16(10-17)20-14-27(24-23-20)12-18-11-15-4-5-26(18)13-19(15)21(28)25-6-8-29-9-7-25/h1-3,10,14-15,18-19H,4-9,11-13,22H2/p+1/t15-,18-,19+/m1/s1.

What are the key properties of [(3R,4R,6R)-6-[[4-(3-aminophenyl)triazol-1-yl]methyl]-1-azoniabicyclo[2.2.2]octan-3-yl]-morpholin-4-ylmethanone?

[(3R,4R,6R)-6-[[4-(3-aminophenyl)triazol-1-yl]methyl]-1-azoniabicyclo[2.2.2]octan-3-yl]-morpholin-4-ylmethanone has a molecular weight of 397.50 g/mol, XLogP of -0.32, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,4R,6R)-6-[[4-(3-aminophenyl)triazol-1-yl]methyl]-1-azoniabicyclo[2.2.2]octan-3-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 11939884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).