(3R,6R)-N-benzyl-6-[(4-butyltriazol-1-yl)methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide

C22H31N5O — CID 44715992

About (3R,6R)-N-benzyl-6-[(4-butyltriazol-1-yl)methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide

(3R,6R)-N-benzyl-6-[(4-butyltriazol-1-yl)methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide (PubChem CID 44715992) has the molecular formula C22H31N5O and a molecular weight of 381.52 g/mol. Its IUPAC name is (3R,6R)-N-benzyl-6-[(4-butyltriazol-1-yl)methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide.

Molecular Properties

• Compound Name: (3R,6R)-N-benzyl-6-[(4-butyltriazol-1-yl)methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
• PubChem CID: 44715992
• Molecular Formula: C22H31N5O
• Molecular Weight: 381.52 g/mol
• Exact Mass: 381.25
• IUPAC Name: (3R,6R)-N-benzyl-6-[(4-butyltriazol-1-yl)methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide
• SMILES: CCCCc1cn(C[C@H]2CC3CCN2C[C@@H]3C(=O)NCc2ccccc2)nn1
• InChI: InChI=1S/C22H31N5O/c1-2-3-9-19-14-27(25-24-19)15-20-12-18-10-11-26(20)16-21(18)22(28)23-13-17-7-5-4-6-8-17/h4-8,14,18,20-21H,2-3,9-13,15-16H2,1H3,(H,23,28)/t18?,20-,21+/m1/s1
• InChIKey: HCNBGFDQDSTCAO-HBYOEVMUSA-N
• XLogP: 2.65
• TPSA: 63.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	381.52
LogP ≤ 5	2.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3R,6R)-N-benzyl-6-[(4-butyltriazol-1-yl)methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide?

The IUPAC name of (3R,6R)-N-benzyl-6-[(4-butyltriazol-1-yl)methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide (CID 44715992) is (3R,6R)-N-benzyl-6-[(4-butyltriazol-1-yl)methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide.

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

The canonical SMILES for (3R,6R)-N-benzyl-6-[(4-butyltriazol-1-yl)methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide is CCCCc1cn(C[C@H]2CC3CCN2C[C@@H]3C(=O)NCc2ccccc2)nn1.

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

The InChIKey is HCNBGFDQDSTCAO-HBYOEVMUSA-N. The full InChI is InChI=1S/C22H31N5O/c1-2-3-9-19-14-27(25-24-19)15-20-12-18-10-11-26(20)16-21(18)22(28)23-13-17-7-5-4-6-8-17/h4-8,14,18,20-21H,2-3,9-13,15-16H2,1H3,(H,23,28)/t18?,20-,21+/m1/s1.

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

(3R,6R)-N-benzyl-6-[(4-butyltriazol-1-yl)methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide has a molecular weight of 381.52 g/mol, XLogP of 2.65, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,6R)-N-benzyl-6-[(4-butyltriazol-1-yl)methyl]-1-azabicyclo[2.2.2]octane-3-carboxamide is sourced from PubChem (CID 44715992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).