(3R,4S,6R)-6-[[4-(aminomethyl)triazol-1-yl]methyl]-N-(furan-2-ylmethyl)-1-azabicyclo[2.2.2]octane-3-carboxamide

C17H24N6O2 — CID 11942251

About (3R,4S,6R)-6-[[4-(aminomethyl)triazol-1-yl]methyl]-N-(furan-2-ylmethyl)-1-azabicyclo[2.2.2]octane-3-carboxamide

(3R,4S,6R)-6-[[4-(aminomethyl)triazol-1-yl]methyl]-N-(furan-2-ylmethyl)-1-azabicyclo[2.2.2]octane-3-carboxamide (PubChem CID 11942251) has the molecular formula C17H24N6O2 and a molecular weight of 344.42 g/mol. Its IUPAC name is (3R,4S,6R)-6-[[4-(aminomethyl)triazol-1-yl]methyl]-N-(furan-2-ylmethyl)-1-azabicyclo[2.2.2]octane-3-carboxamide.

Molecular Properties

• Compound Name: (3R,4S,6R)-6-[[4-(aminomethyl)triazol-1-yl]methyl]-N-(furan-2-ylmethyl)-1-azabicyclo[2.2.2]octane-3-carboxamide
• PubChem CID: 11942251
• Molecular Formula: C17H24N6O2
• Molecular Weight: 344.42 g/mol
• Exact Mass: 344.20
• IUPAC Name: (3R,4S,6R)-6-[[4-(aminomethyl)triazol-1-yl]methyl]-N-(furan-2-ylmethyl)-1-azabicyclo[2.2.2]octane-3-carboxamide
• SMILES: NCc1cn(C[C@H]2C[C@@H]3CCN2C[C@@H]3C(=O)NCc2ccco2)nn1
• InChI: InChI=1S/C17H24N6O2/c18-7-13-9-23(21-20-13)10-14-6-12-3-4-22(14)11-16(12)17(24)19-8-15-2-1-5-25-15/h1-2,5,9,12,14,16H,3-4,6-8,10-11,18H2,(H,19,24)/t12-,14+,16-/m0/s1
• InChIKey: VOZFKOFEMAKFCN-BJJXKVORSA-N
• XLogP: 0.36
• TPSA: 102.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	344.42
LogP ≤ 5	0.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3R,4S,6R)-6-[[4-(aminomethyl)triazol-1-yl]methyl]-N-(furan-2-ylmethyl)-1-azabicyclo[2.2.2]octane-3-carboxamide?

The IUPAC name of (3R,4S,6R)-6-[[4-(aminomethyl)triazol-1-yl]methyl]-N-(furan-2-ylmethyl)-1-azabicyclo[2.2.2]octane-3-carboxamide (CID 11942251) is (3R,4S,6R)-6-[[4-(aminomethyl)triazol-1-yl]methyl]-N-(furan-2-ylmethyl)-1-azabicyclo[2.2.2]octane-3-carboxamide.

What is the SMILES notation for (3R,4S,6R)-6-[[4-(aminomethyl)triazol-1-yl]methyl]-N-(furan-2-ylmethyl)-1-azabicyclo[2.2.2]octane-3-carboxamide?

The canonical SMILES for (3R,4S,6R)-6-[[4-(aminomethyl)triazol-1-yl]methyl]-N-(furan-2-ylmethyl)-1-azabicyclo[2.2.2]octane-3-carboxamide is NCc1cn(C[C@H]2C[C@@H]3CCN2C[C@@H]3C(=O)NCc2ccco2)nn1.

What is the InChIKey of (3R,4S,6R)-6-[[4-(aminomethyl)triazol-1-yl]methyl]-N-(furan-2-ylmethyl)-1-azabicyclo[2.2.2]octane-3-carboxamide?

The InChIKey is VOZFKOFEMAKFCN-BJJXKVORSA-N. The full InChI is InChI=1S/C17H24N6O2/c18-7-13-9-23(21-20-13)10-14-6-12-3-4-22(14)11-16(12)17(24)19-8-15-2-1-5-25-15/h1-2,5,9,12,14,16H,3-4,6-8,10-11,18H2,(H,19,24)/t12-,14+,16-/m0/s1.

What are the key properties of (3R,4S,6R)-6-[[4-(aminomethyl)triazol-1-yl]methyl]-N-(furan-2-ylmethyl)-1-azabicyclo[2.2.2]octane-3-carboxamide?

(3R,4S,6R)-6-[[4-(aminomethyl)triazol-1-yl]methyl]-N-(furan-2-ylmethyl)-1-azabicyclo[2.2.2]octane-3-carboxamide has a molecular weight of 344.42 g/mol, XLogP of 0.36, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4S,6R)-6-[[4-(aminomethyl)triazol-1-yl]methyl]-N-(furan-2-ylmethyl)-1-azabicyclo[2.2.2]octane-3-carboxamide is sourced from PubChem (CID 11942251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).