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

C24H28N6O2 — CID 44716189

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

(3R,6R)-6-[[4-(phenoxymethyl)triazol-1-yl]methyl]-N-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octane-3-carboxamide (PubChem CID 44716189) has the molecular formula C24H28N6O2 and a molecular weight of 432.53 g/mol. Its IUPAC name is (3R,6R)-6-[[4-(phenoxymethyl)triazol-1-yl]methyl]-N-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octane-3-carboxamide.

Molecular Properties

• Compound Name: (3R,6R)-6-[[4-(phenoxymethyl)triazol-1-yl]methyl]-N-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octane-3-carboxamide
• PubChem CID: 44716189
• Molecular Formula: C24H28N6O2
• Molecular Weight: 432.53 g/mol
• Exact Mass: 432.23
• IUPAC Name: (3R,6R)-6-[[4-(phenoxymethyl)triazol-1-yl]methyl]-N-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octane-3-carboxamide
• SMILES: O=C(NCc1cccnc1)[C@H]1CN2CCC1C[C@@H]2Cn1cc(COc2ccccc2)nn1
• InChI: InChI=1S/C24H28N6O2/c31-24(26-13-18-5-4-9-25-12-18)23-16-29-10-8-19(23)11-21(29)15-30-14-20(27-28-30)17-32-22-6-2-1-3-7-22/h1-7,9,12,14,19,21,23H,8,10-11,13,15-17H2,(H,26,31)/t19?,21-,23+/m1/s1
• InChIKey: VIPRPEBVRMSFFN-LVPCDLKWSA-N
• XLogP: 2.28
• TPSA: 85.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	432.53
LogP ≤ 5	2.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (3R,6R)-6-[[4-(phenoxymethyl)triazol-1-yl]methyl]-N-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octane-3-carboxamide (CID 44716189) is (3R,6R)-6-[[4-(phenoxymethyl)triazol-1-yl]methyl]-N-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octane-3-carboxamide.

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

The canonical SMILES for (3R,6R)-6-[[4-(phenoxymethyl)triazol-1-yl]methyl]-N-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octane-3-carboxamide is O=C(NCc1cccnc1)[C@H]1CN2CCC1C[C@@H]2Cn1cc(COc2ccccc2)nn1.

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

The InChIKey is VIPRPEBVRMSFFN-LVPCDLKWSA-N. The full InChI is InChI=1S/C24H28N6O2/c31-24(26-13-18-5-4-9-25-12-18)23-16-29-10-8-19(23)11-21(29)15-30-14-20(27-28-30)17-32-22-6-2-1-3-7-22/h1-7,9,12,14,19,21,23H,8,10-11,13,15-17H2,(H,26,31)/t19?,21-,23+/m1/s1.

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

(3R,6R)-6-[[4-(phenoxymethyl)triazol-1-yl]methyl]-N-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octane-3-carboxamide has a molecular weight of 432.53 g/mol, XLogP of 2.28, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,6R)-6-[[4-(phenoxymethyl)triazol-1-yl]methyl]-N-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octane-3-carboxamide is sourced from PubChem (CID 44716189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).