4-[(3R)-3-[3-(dimethylamino)-6-methoxyquinolin-4-yl]-3-hydroxypropyl]-1-[3-(2,4,6-trifluorophenyl)propyl]piperidine-4-carboxylic acid

C30H36F3N3O4 — CID 20797803

About 4-[(3R)-3-[3-(dimethylamino)-6-methoxyquinolin-4-yl]-3-hydroxypropyl]-1-[3-(2,4,6-trifluorophenyl)propyl]piperidine-4-carboxylic acid

4-[(3R)-3-[3-(dimethylamino)-6-methoxyquinolin-4-yl]-3-hydroxypropyl]-1-[3-(2,4,6-trifluorophenyl)propyl]piperidine-4-carboxylic acid (PubChem CID 20797803) has the molecular formula C30H36F3N3O4 and a molecular weight of 559.63 g/mol. Its IUPAC name is 4-[(3R)-3-[3-(dimethylamino)-6-methoxyquinolin-4-yl]-3-hydroxypropyl]-1-[3-(2,4,6-trifluorophenyl)propyl]piperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 4-[(3R)-3-[3-(dimethylamino)-6-methoxyquinolin-4-yl]-3-hydroxypropyl]-1-[3-(2,4,6-trifluorophenyl)propyl]piperidine-4-carboxylic acid
• PubChem CID: 20797803
• Molecular Formula: C30H36F3N3O4
• Molecular Weight: 559.63 g/mol
• Exact Mass: 559.27
• IUPAC Name: 4-[(3R)-3-[3-(dimethylamino)-6-methoxyquinolin-4-yl]-3-hydroxypropyl]-1-[3-(2,4,6-trifluorophenyl)propyl]piperidine-4-carboxylic acid
• SMILES: COc1ccc2ncc(N(C)C)c([C@H](O)CCC3(C(=O)O)CCN(CCCc4c(F)cc(F)cc4F)CC3)c2c1
• InChI: InChI=1S/C30H36F3N3O4/c1-35(2)26-18-34-25-7-6-20(40-3)17-22(25)28(26)27(37)8-9-30(29(38)39)10-13-36(14-11-30)12-4-5-21-23(32)15-19(31)16-24(21)33/h6-7,15-18,27,37H,4-5,8-14H2,1-3H3,(H,38,39)/t27-/m1/s1
• InChIKey: YQWYTEZUVLKBKS-HHHXNRCGSA-N
• XLogP: 5.34
• TPSA: 86.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.63
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-3-[3-(dimethylamino)-6-methoxyquinolin-4-yl]-3-hydroxypropyl]-1-[3-(2,4,6-trifluorophenyl)propyl]piperidine-4-carboxylic acid?

The IUPAC name of 4-[(3R)-3-[3-(dimethylamino)-6-methoxyquinolin-4-yl]-3-hydroxypropyl]-1-[3-(2,4,6-trifluorophenyl)propyl]piperidine-4-carboxylic acid (CID 20797803) is 4-[(3R)-3-[3-(dimethylamino)-6-methoxyquinolin-4-yl]-3-hydroxypropyl]-1-[3-(2,4,6-trifluorophenyl)propyl]piperidine-4-carboxylic acid.

What is the SMILES notation for 4-[(3R)-3-[3-(dimethylamino)-6-methoxyquinolin-4-yl]-3-hydroxypropyl]-1-[3-(2,4,6-trifluorophenyl)propyl]piperidine-4-carboxylic acid?

The canonical SMILES for 4-[(3R)-3-[3-(dimethylamino)-6-methoxyquinolin-4-yl]-3-hydroxypropyl]-1-[3-(2,4,6-trifluorophenyl)propyl]piperidine-4-carboxylic acid is COc1ccc2ncc(N(C)C)c([C@H](O)CCC3(C(=O)O)CCN(CCCc4c(F)cc(F)cc4F)CC3)c2c1.

What is the InChIKey of 4-[(3R)-3-[3-(dimethylamino)-6-methoxyquinolin-4-yl]-3-hydroxypropyl]-1-[3-(2,4,6-trifluorophenyl)propyl]piperidine-4-carboxylic acid?

The InChIKey is YQWYTEZUVLKBKS-HHHXNRCGSA-N. The full InChI is InChI=1S/C30H36F3N3O4/c1-35(2)26-18-34-25-7-6-20(40-3)17-22(25)28(26)27(37)8-9-30(29(38)39)10-13-36(14-11-30)12-4-5-21-23(32)15-19(31)16-24(21)33/h6-7,15-18,27,37H,4-5,8-14H2,1-3H3,(H,38,39)/t27-/m1/s1.

What are the key properties of 4-[(3R)-3-[3-(dimethylamino)-6-methoxyquinolin-4-yl]-3-hydroxypropyl]-1-[3-(2,4,6-trifluorophenyl)propyl]piperidine-4-carboxylic acid?

4-[(3R)-3-[3-(dimethylamino)-6-methoxyquinolin-4-yl]-3-hydroxypropyl]-1-[3-(2,4,6-trifluorophenyl)propyl]piperidine-4-carboxylic acid has a molecular weight of 559.63 g/mol, XLogP of 5.34, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3R)-3-[3-(dimethylamino)-6-methoxyquinolin-4-yl]-3-hydroxypropyl]-1-[3-(2,4,6-trifluorophenyl)propyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 20797803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).