[2-(5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-4-hydroxypiperidin-1-yl]-[3-(3-cyclopentyloxy-4-methoxyphenyl)-5-methyl-4H-1,2-oxazol-5-yl]methanone

C34H44N4O5 — CID 68687231

About [2-(5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-4-hydroxypiperidin-1-yl]-[3-(3-cyclopentyloxy-4-methoxyphenyl)-5-methyl-4H-1,2-oxazol-5-yl]methanone

[2-(5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-4-hydroxypiperidin-1-yl]-[3-(3-cyclopentyloxy-4-methoxyphenyl)-5-methyl-4H-1,2-oxazol-5-yl]methanone (PubChem CID 68687231) has the molecular formula C34H44N4O5 and a molecular weight of 588.75 g/mol. Its IUPAC name is [2-(5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-4-hydroxypiperidin-1-yl]-[3-(3-cyclopentyloxy-4-methoxyphenyl)-5-methyl-4H-1,2-oxazol-5-yl]methanone.

Molecular Properties

• Compound Name: [2-(5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-4-hydroxypiperidin-1-yl]-[3-(3-cyclopentyloxy-4-methoxyphenyl)-5-methyl-4H-1,2-oxazol-5-yl]methanone
• PubChem CID: 68687231
• Molecular Formula: C34H44N4O5
• Molecular Weight: 588.75 g/mol
• Exact Mass: 588.33
• IUPAC Name: [2-(5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-4-hydroxypiperidin-1-yl]-[3-(3-cyclopentyloxy-4-methoxyphenyl)-5-methyl-4H-1,2-oxazol-5-yl]methanone
• SMILES: COc1ccc(C2=NOC(C)(C(=O)N3CCC(O)CC3N3CC4CC3CN4Cc3ccccc3)C2)cc1OC1CCCC1
• InChI: InChI=1S/C34H44N4O5/c1-34(19-29(35-43-34)24-12-13-30(41-2)31(16-24)42-28-10-6-7-11-28)33(40)37-15-14-27(39)18-32(37)38-22-25-17-26(38)21-36(25)20-23-8-4-3-5-9-23/h3-5,8-9,12-13,16,25-28,32,39H,6-7,10-11,14-15,17-22H2,1-2H3
• InChIKey: HOVJNTYKQJOBCR-UHFFFAOYSA-N
• XLogP: 4.17
• TPSA: 87.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.75
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [2-(5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-4-hydroxypiperidin-1-yl]-[3-(3-cyclopentyloxy-4-methoxyphenyl)-5-methyl-4H-1,2-oxazol-5-yl]methanone?

The IUPAC name of [2-(5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-4-hydroxypiperidin-1-yl]-[3-(3-cyclopentyloxy-4-methoxyphenyl)-5-methyl-4H-1,2-oxazol-5-yl]methanone (CID 68687231) is [2-(5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-4-hydroxypiperidin-1-yl]-[3-(3-cyclopentyloxy-4-methoxyphenyl)-5-methyl-4H-1,2-oxazol-5-yl]methanone.

What is the SMILES notation for [2-(5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-4-hydroxypiperidin-1-yl]-[3-(3-cyclopentyloxy-4-methoxyphenyl)-5-methyl-4H-1,2-oxazol-5-yl]methanone?

The canonical SMILES for [2-(5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-4-hydroxypiperidin-1-yl]-[3-(3-cyclopentyloxy-4-methoxyphenyl)-5-methyl-4H-1,2-oxazol-5-yl]methanone is COc1ccc(C2=NOC(C)(C(=O)N3CCC(O)CC3N3CC4CC3CN4Cc3ccccc3)C2)cc1OC1CCCC1.

What is the InChIKey of [2-(5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-4-hydroxypiperidin-1-yl]-[3-(3-cyclopentyloxy-4-methoxyphenyl)-5-methyl-4H-1,2-oxazol-5-yl]methanone?

The InChIKey is HOVJNTYKQJOBCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H44N4O5/c1-34(19-29(35-43-34)24-12-13-30(41-2)31(16-24)42-28-10-6-7-11-28)33(40)37-15-14-27(39)18-32(37)38-22-25-17-26(38)21-36(25)20-23-8-4-3-5-9-23/h3-5,8-9,12-13,16,25-28,32,39H,6-7,10-11,14-15,17-22H2,1-2H3.

What are the key properties of [2-(5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-4-hydroxypiperidin-1-yl]-[3-(3-cyclopentyloxy-4-methoxyphenyl)-5-methyl-4H-1,2-oxazol-5-yl]methanone?

[2-(5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-4-hydroxypiperidin-1-yl]-[3-(3-cyclopentyloxy-4-methoxyphenyl)-5-methyl-4H-1,2-oxazol-5-yl]methanone has a molecular weight of 588.75 g/mol, XLogP of 4.17, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-4-hydroxypiperidin-1-yl]-[3-(3-cyclopentyloxy-4-methoxyphenyl)-5-methyl-4H-1,2-oxazol-5-yl]methanone is sourced from PubChem (CID 68687231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).