(3R,4R,6R)-6-[(4-phenyltriazol-1-yl)methyl]-N-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octane-3-carboxamide

C23H26N6O — CID 40722134

About (3R,4R,6R)-6-[(4-phenyltriazol-1-yl)methyl]-N-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octane-3-carboxamide

(3R,4R,6R)-6-[(4-phenyltriazol-1-yl)methyl]-N-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octane-3-carboxamide (PubChem CID 40722134) has the molecular formula C23H26N6O and a molecular weight of 402.50 g/mol. Its IUPAC name is (3R,4R,6R)-6-[(4-phenyltriazol-1-yl)methyl]-N-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octane-3-carboxamide.

Molecular Properties

• Compound Name: (3R,4R,6R)-6-[(4-phenyltriazol-1-yl)methyl]-N-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octane-3-carboxamide
• PubChem CID: 40722134
• Molecular Formula: C23H26N6O
• Molecular Weight: 402.50 g/mol
• Exact Mass: 402.22
• IUPAC Name: (3R,4R,6R)-6-[(4-phenyltriazol-1-yl)methyl]-N-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octane-3-carboxamide
• SMILES: O=C(NCc1cccnc1)[C@H]1CN2CC[C@@H]1C[C@@H]2Cn1cc(-c2ccccc2)nn1
• InChI: InChI=1S/C23H26N6O/c30-23(25-13-17-5-4-9-24-12-17)21-15-28-10-8-19(21)11-20(28)14-29-16-22(26-27-29)18-6-2-1-3-7-18/h1-7,9,12,16,19-21H,8,10-11,13-15H2,(H,25,30)/t19-,20-,21+/m1/s1
• InChIKey: NVYLMAITTSMOSF-NJYVYQBISA-N
• XLogP: 2.37
• TPSA: 75.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	402.50
LogP ≤ 5	2.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (3R,4R,6R)-6-[(4-phenyltriazol-1-yl)methyl]-N-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octane-3-carboxamide (CID 40722134) is (3R,4R,6R)-6-[(4-phenyltriazol-1-yl)methyl]-N-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octane-3-carboxamide.

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

The canonical SMILES for (3R,4R,6R)-6-[(4-phenyltriazol-1-yl)methyl]-N-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octane-3-carboxamide is O=C(NCc1cccnc1)[C@H]1CN2CC[C@@H]1C[C@@H]2Cn1cc(-c2ccccc2)nn1.

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

The InChIKey is NVYLMAITTSMOSF-NJYVYQBISA-N. The full InChI is InChI=1S/C23H26N6O/c30-23(25-13-17-5-4-9-24-12-17)21-15-28-10-8-19(21)11-20(28)14-29-16-22(26-27-29)18-6-2-1-3-7-18/h1-7,9,12,16,19-21H,8,10-11,13-15H2,(H,25,30)/t19-,20-,21+/m1/s1.

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

(3R,4R,6R)-6-[(4-phenyltriazol-1-yl)methyl]-N-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octane-3-carboxamide has a molecular weight of 402.50 g/mol, XLogP of 2.37, 6 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-phenyltriazol-1-yl)methyl]-N-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octane-3-carboxamide is sourced from PubChem (CID 40722134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).