2-[5-(3-methoxyphenyl)-3-[4-[2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)propyl]phenyl]-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide

C29H37N5O3 — CID 86582204

About 2-[5-(3-methoxyphenyl)-3-[4-[2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)propyl]phenyl]-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide

2-[5-(3-methoxyphenyl)-3-[4-[2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)propyl]phenyl]-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide (PubChem CID 86582204) has the molecular formula C29H37N5O3 and a molecular weight of 503.65 g/mol. Its IUPAC name is 2-[5-(3-methoxyphenyl)-3-[4-[2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)propyl]phenyl]-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide.

Molecular Properties

• Compound Name: 2-[5-(3-methoxyphenyl)-3-[4-[2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)propyl]phenyl]-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide
• PubChem CID: 86582204
• Molecular Formula: C29H37N5O3
• Molecular Weight: 503.65 g/mol
• Exact Mass: 503.29
• IUPAC Name: 2-[5-(3-methoxyphenyl)-3-[4-[2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)propyl]phenyl]-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide
• SMILES: COc1cccc(-c2nc(-c3ccc(CC(C)N4C5CCC4COC5)cc3)nn2CC(=O)NC(C)C)c1
• InChI: InChI=1S/C29H37N5O3/c1-19(2)30-27(35)16-33-29(23-6-5-7-26(15-23)36-4)31-28(32-33)22-10-8-21(9-11-22)14-20(3)34-24-12-13-25(34)18-37-17-24/h5-11,15,19-20,24-25H,12-14,16-18H2,1-4H3,(H,30,35)
• InChIKey: MEUHLFPKHKXXFS-UHFFFAOYSA-N
• XLogP: 3.94
• TPSA: 81.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.65
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[5-(3-methoxyphenyl)-3-[4-[2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)propyl]phenyl]-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide?

The IUPAC name of 2-[5-(3-methoxyphenyl)-3-[4-[2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)propyl]phenyl]-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide (CID 86582204) is 2-[5-(3-methoxyphenyl)-3-[4-[2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)propyl]phenyl]-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide.

What is the SMILES notation for 2-[5-(3-methoxyphenyl)-3-[4-[2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)propyl]phenyl]-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide?

The canonical SMILES for 2-[5-(3-methoxyphenyl)-3-[4-[2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)propyl]phenyl]-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide is COc1cccc(-c2nc(-c3ccc(CC(C)N4C5CCC4COC5)cc3)nn2CC(=O)NC(C)C)c1.

What is the InChIKey of 2-[5-(3-methoxyphenyl)-3-[4-[2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)propyl]phenyl]-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide?

The InChIKey is MEUHLFPKHKXXFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N5O3/c1-19(2)30-27(35)16-33-29(23-6-5-7-26(15-23)36-4)31-28(32-33)22-10-8-21(9-11-22)14-20(3)34-24-12-13-25(34)18-37-17-24/h5-11,15,19-20,24-25H,12-14,16-18H2,1-4H3,(H,30,35).

What are the key properties of 2-[5-(3-methoxyphenyl)-3-[4-[2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)propyl]phenyl]-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide?

2-[5-(3-methoxyphenyl)-3-[4-[2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)propyl]phenyl]-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide has a molecular weight of 503.65 g/mol, XLogP of 3.94, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-(3-methoxyphenyl)-3-[4-[2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)propyl]phenyl]-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide is sourced from PubChem (CID 86582204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).