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

C23H26N6O2 — CID 44716178

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

(3R,6R)-6-[[4-(3-hydroxyphenyl)triazol-1-yl]methyl]-N-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octane-3-carboxamide (PubChem CID 44716178) has the molecular formula C23H26N6O2 and a molecular weight of 418.50 g/mol. Its IUPAC name is (3R,6R)-6-[[4-(3-hydroxyphenyl)triazol-1-yl]methyl]-N-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octane-3-carboxamide.

Molecular Properties

• Compound Name: (3R,6R)-6-[[4-(3-hydroxyphenyl)triazol-1-yl]methyl]-N-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octane-3-carboxamide
• PubChem CID: 44716178
• Molecular Formula: C23H26N6O2
• Molecular Weight: 418.50 g/mol
• Exact Mass: 418.21
• IUPAC Name: (3R,6R)-6-[[4-(3-hydroxyphenyl)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(-c2cccc(O)c2)nn1
• InChI: InChI=1S/C23H26N6O2/c30-20-5-1-4-18(10-20)22-15-29(27-26-22)13-19-9-17-6-8-28(19)14-21(17)23(31)25-12-16-3-2-7-24-11-16/h1-5,7,10-11,15,17,19,21,30H,6,8-9,12-14H2,(H,25,31)/t17?,19-,21+/m1/s1
• InChIKey: MQIHTWHOIWUMTF-FMVHKLRBSA-N
• XLogP: 2.07
• TPSA: 96.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	418.50
LogP ≤ 5	2.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (3R,6R)-6-[[4-(3-hydroxyphenyl)triazol-1-yl]methyl]-N-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octane-3-carboxamide (CID 44716178) is (3R,6R)-6-[[4-(3-hydroxyphenyl)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-(3-hydroxyphenyl)triazol-1-yl]methyl]-N-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octane-3-carboxamide?

The canonical SMILES for (3R,6R)-6-[[4-(3-hydroxyphenyl)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(-c2cccc(O)c2)nn1.

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

The InChIKey is MQIHTWHOIWUMTF-FMVHKLRBSA-N. The full InChI is InChI=1S/C23H26N6O2/c30-20-5-1-4-18(10-20)22-15-29(27-26-22)13-19-9-17-6-8-28(19)14-21(17)23(31)25-12-16-3-2-7-24-11-16/h1-5,7,10-11,15,17,19,21,30H,6,8-9,12-14H2,(H,25,31)/t17?,19-,21+/m1/s1.

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

(3R,6R)-6-[[4-(3-hydroxyphenyl)triazol-1-yl]methyl]-N-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octane-3-carboxamide has a molecular weight of 418.50 g/mol, XLogP of 2.07, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,6R)-6-[[4-(3-hydroxyphenyl)triazol-1-yl]methyl]-N-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octane-3-carboxamide is sourced from PubChem (CID 44716178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).