(3R,4R,6R)-6-[[4-(3-aminophenyl)triazol-1-yl]methyl]-N,N-dimethyl-1-azabicyclo[2.2.2]octane-3-carboxamide

C19H26N6O — CID 11939800

About (3R,4R,6R)-6-[[4-(3-aminophenyl)triazol-1-yl]methyl]-N,N-dimethyl-1-azabicyclo[2.2.2]octane-3-carboxamide

(3R,4R,6R)-6-[[4-(3-aminophenyl)triazol-1-yl]methyl]-N,N-dimethyl-1-azabicyclo[2.2.2]octane-3-carboxamide (PubChem CID 11939800) has the molecular formula C19H26N6O and a molecular weight of 354.46 g/mol. Its IUPAC name is (3R,4R,6R)-6-[[4-(3-aminophenyl)triazol-1-yl]methyl]-N,N-dimethyl-1-azabicyclo[2.2.2]octane-3-carboxamide.

Molecular Properties

• Compound Name: (3R,4R,6R)-6-[[4-(3-aminophenyl)triazol-1-yl]methyl]-N,N-dimethyl-1-azabicyclo[2.2.2]octane-3-carboxamide
• PubChem CID: 11939800
• Molecular Formula: C19H26N6O
• Molecular Weight: 354.46 g/mol
• Exact Mass: 354.22
• IUPAC Name: (3R,4R,6R)-6-[[4-(3-aminophenyl)triazol-1-yl]methyl]-N,N-dimethyl-1-azabicyclo[2.2.2]octane-3-carboxamide
• SMILES: CN(C)C(=O)[C@H]1CN2CC[C@@H]1C[C@@H]2Cn1cc(-c2cccc(N)c2)nn1
• InChI: InChI=1S/C19H26N6O/c1-23(2)19(26)17-11-24-7-6-13(17)9-16(24)10-25-12-18(21-22-25)14-4-3-5-15(20)8-14/h3-5,8,12-13,16-17H,6-7,9-11,20H2,1-2H3/t13-,16-,17+/m1/s1
• InChIKey: OKTGAMBNGFVROX-XYPHTWIQSA-N
• XLogP: 1.33
• TPSA: 80.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	354.46
LogP ≤ 5	1.33
H-Bond Donors ≤ 5	1
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]-N,N-dimethyl-1-azabicyclo[2.2.2]octane-3-carboxamide?

The IUPAC name of (3R,4R,6R)-6-[[4-(3-aminophenyl)triazol-1-yl]methyl]-N,N-dimethyl-1-azabicyclo[2.2.2]octane-3-carboxamide (CID 11939800) is (3R,4R,6R)-6-[[4-(3-aminophenyl)triazol-1-yl]methyl]-N,N-dimethyl-1-azabicyclo[2.2.2]octane-3-carboxamide.

What is the SMILES notation for (3R,4R,6R)-6-[[4-(3-aminophenyl)triazol-1-yl]methyl]-N,N-dimethyl-1-azabicyclo[2.2.2]octane-3-carboxamide?

The canonical SMILES for (3R,4R,6R)-6-[[4-(3-aminophenyl)triazol-1-yl]methyl]-N,N-dimethyl-1-azabicyclo[2.2.2]octane-3-carboxamide is CN(C)C(=O)[C@H]1CN2CC[C@@H]1C[C@@H]2Cn1cc(-c2cccc(N)c2)nn1.

What is the InChIKey of (3R,4R,6R)-6-[[4-(3-aminophenyl)triazol-1-yl]methyl]-N,N-dimethyl-1-azabicyclo[2.2.2]octane-3-carboxamide?

The InChIKey is OKTGAMBNGFVROX-XYPHTWIQSA-N. The full InChI is InChI=1S/C19H26N6O/c1-23(2)19(26)17-11-24-7-6-13(17)9-16(24)10-25-12-18(21-22-25)14-4-3-5-15(20)8-14/h3-5,8,12-13,16-17H,6-7,9-11,20H2,1-2H3/t13-,16-,17+/m1/s1.

What are the key properties of (3R,4R,6R)-6-[[4-(3-aminophenyl)triazol-1-yl]methyl]-N,N-dimethyl-1-azabicyclo[2.2.2]octane-3-carboxamide?

(3R,4R,6R)-6-[[4-(3-aminophenyl)triazol-1-yl]methyl]-N,N-dimethyl-1-azabicyclo[2.2.2]octane-3-carboxamide has a molecular weight of 354.46 g/mol, XLogP of 1.33, 4 rotatable bonds, 1 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]-N,N-dimethyl-1-azabicyclo[2.2.2]octane-3-carboxamide is sourced from PubChem (CID 11939800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).