2-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[2-(4-fluorophenyl)ethyl]-N-[[2-(3-hydroxypiperidin-1-yl)-8-methylquinolin-3-yl]methyl]acetamide

C31H35FN4O3 — CID 45211790

About 2-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[2-(4-fluorophenyl)ethyl]-N-[[2-(3-hydroxypiperidin-1-yl)-8-methylquinolin-3-yl]methyl]acetamide

2-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[2-(4-fluorophenyl)ethyl]-N-[[2-(3-hydroxypiperidin-1-yl)-8-methylquinolin-3-yl]methyl]acetamide (PubChem CID 45211790) has the molecular formula C31H35FN4O3 and a molecular weight of 530.64 g/mol. Its IUPAC name is 2-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[2-(4-fluorophenyl)ethyl]-N-[[2-(3-hydroxypiperidin-1-yl)-8-methylquinolin-3-yl]methyl]acetamide.

Molecular Properties

• Compound Name: 2-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[2-(4-fluorophenyl)ethyl]-N-[[2-(3-hydroxypiperidin-1-yl)-8-methylquinolin-3-yl]methyl]acetamide
• PubChem CID: 45211790
• Molecular Formula: C31H35FN4O3
• Molecular Weight: 530.64 g/mol
• Exact Mass: 530.27
• IUPAC Name: 2-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[2-(4-fluorophenyl)ethyl]-N-[[2-(3-hydroxypiperidin-1-yl)-8-methylquinolin-3-yl]methyl]acetamide
• SMILES: Cc1noc(C)c1CC(=O)N(CCc1ccc(F)cc1)Cc1cc2cccc(C)c2nc1N1CCCC(O)C1
• InChI: InChI=1S/C31H35FN4O3/c1-20-6-4-7-24-16-25(31(33-30(20)24)36-14-5-8-27(37)19-36)18-35(15-13-23-9-11-26(32)12-10-23)29(38)17-28-21(2)34-39-22(28)3/h4,6-7,9-12,16,27,37H,5,8,13-15,17-19H2,1-3H3
• InChIKey: KUZXUOHRPDXUFR-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 82.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.64
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[2-(4-fluorophenyl)ethyl]-N-[[2-(3-hydroxypiperidin-1-yl)-8-methylquinolin-3-yl]methyl]acetamide?

The IUPAC name of 2-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[2-(4-fluorophenyl)ethyl]-N-[[2-(3-hydroxypiperidin-1-yl)-8-methylquinolin-3-yl]methyl]acetamide (CID 45211790) is 2-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[2-(4-fluorophenyl)ethyl]-N-[[2-(3-hydroxypiperidin-1-yl)-8-methylquinolin-3-yl]methyl]acetamide.

What is the SMILES notation for 2-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[2-(4-fluorophenyl)ethyl]-N-[[2-(3-hydroxypiperidin-1-yl)-8-methylquinolin-3-yl]methyl]acetamide?

The canonical SMILES for 2-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[2-(4-fluorophenyl)ethyl]-N-[[2-(3-hydroxypiperidin-1-yl)-8-methylquinolin-3-yl]methyl]acetamide is Cc1noc(C)c1CC(=O)N(CCc1ccc(F)cc1)Cc1cc2cccc(C)c2nc1N1CCCC(O)C1.

What is the InChIKey of 2-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[2-(4-fluorophenyl)ethyl]-N-[[2-(3-hydroxypiperidin-1-yl)-8-methylquinolin-3-yl]methyl]acetamide?

The InChIKey is KUZXUOHRPDXUFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35FN4O3/c1-20-6-4-7-24-16-25(31(33-30(20)24)36-14-5-8-27(37)19-36)18-35(15-13-23-9-11-26(32)12-10-23)29(38)17-28-21(2)34-39-22(28)3/h4,6-7,9-12,16,27,37H,5,8,13-15,17-19H2,1-3H3.

What are the key properties of 2-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[2-(4-fluorophenyl)ethyl]-N-[[2-(3-hydroxypiperidin-1-yl)-8-methylquinolin-3-yl]methyl]acetamide?

2-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[2-(4-fluorophenyl)ethyl]-N-[[2-(3-hydroxypiperidin-1-yl)-8-methylquinolin-3-yl]methyl]acetamide has a molecular weight of 530.64 g/mol, XLogP of 5.06, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[2-(4-fluorophenyl)ethyl]-N-[[2-(3-hydroxypiperidin-1-yl)-8-methylquinolin-3-yl]methyl]acetamide is sourced from PubChem (CID 45211790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).