2-[4-[3-[3-(aminomethyl)-6-methoxyquinolin-4-yl]-3-hydroxypropyl]-1-[3-(2,4,6-trifluorophenyl)propyl]piperidin-4-yl]acetic acid

C30H36F3N3O4 — CID 22471093

About 2-[4-[3-[3-(aminomethyl)-6-methoxyquinolin-4-yl]-3-hydroxypropyl]-1-[3-(2,4,6-trifluorophenyl)propyl]piperidin-4-yl]acetic acid

2-[4-[3-[3-(aminomethyl)-6-methoxyquinolin-4-yl]-3-hydroxypropyl]-1-[3-(2,4,6-trifluorophenyl)propyl]piperidin-4-yl]acetic acid (PubChem CID 22471093) has the molecular formula C30H36F3N3O4 and a molecular weight of 559.63 g/mol. Its IUPAC name is 2-[4-[3-[3-(aminomethyl)-6-methoxyquinolin-4-yl]-3-hydroxypropyl]-1-[3-(2,4,6-trifluorophenyl)propyl]piperidin-4-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[3-[3-(aminomethyl)-6-methoxyquinolin-4-yl]-3-hydroxypropyl]-1-[3-(2,4,6-trifluorophenyl)propyl]piperidin-4-yl]acetic acid
• PubChem CID: 22471093
• Molecular Formula: C30H36F3N3O4
• Molecular Weight: 559.63 g/mol
• Exact Mass: 559.27
• IUPAC Name: 2-[4-[3-[3-(aminomethyl)-6-methoxyquinolin-4-yl]-3-hydroxypropyl]-1-[3-(2,4,6-trifluorophenyl)propyl]piperidin-4-yl]acetic acid
• SMILES: COc1ccc2ncc(CN)c(C(O)CCC3(CC(=O)O)CCN(CCCc4c(F)cc(F)cc4F)CC3)c2c1
• InChI: InChI=1S/C30H36F3N3O4/c1-40-21-4-5-26-23(15-21)29(19(17-34)18-35-26)27(37)6-7-30(16-28(38)39)8-11-36(12-9-30)10-2-3-22-24(32)13-20(31)14-25(22)33/h4-5,13-15,18,27,37H,2-3,6-12,16-17,34H2,1H3,(H,38,39)
• InChIKey: UMNYYERIROFZLE-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 108.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.63
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[3-(aminomethyl)-6-methoxyquinolin-4-yl]-3-hydroxypropyl]-1-[3-(2,4,6-trifluorophenyl)propyl]piperidin-4-yl]acetic acid?

The IUPAC name of 2-[4-[3-[3-(aminomethyl)-6-methoxyquinolin-4-yl]-3-hydroxypropyl]-1-[3-(2,4,6-trifluorophenyl)propyl]piperidin-4-yl]acetic acid (CID 22471093) is 2-[4-[3-[3-(aminomethyl)-6-methoxyquinolin-4-yl]-3-hydroxypropyl]-1-[3-(2,4,6-trifluorophenyl)propyl]piperidin-4-yl]acetic acid.

What is the SMILES notation for 2-[4-[3-[3-(aminomethyl)-6-methoxyquinolin-4-yl]-3-hydroxypropyl]-1-[3-(2,4,6-trifluorophenyl)propyl]piperidin-4-yl]acetic acid?

The canonical SMILES for 2-[4-[3-[3-(aminomethyl)-6-methoxyquinolin-4-yl]-3-hydroxypropyl]-1-[3-(2,4,6-trifluorophenyl)propyl]piperidin-4-yl]acetic acid is COc1ccc2ncc(CN)c(C(O)CCC3(CC(=O)O)CCN(CCCc4c(F)cc(F)cc4F)CC3)c2c1.

What is the InChIKey of 2-[4-[3-[3-(aminomethyl)-6-methoxyquinolin-4-yl]-3-hydroxypropyl]-1-[3-(2,4,6-trifluorophenyl)propyl]piperidin-4-yl]acetic acid?

The InChIKey is UMNYYERIROFZLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36F3N3O4/c1-40-21-4-5-26-23(15-21)29(19(17-34)18-35-26)27(37)6-7-30(16-28(38)39)8-11-36(12-9-30)10-2-3-22-24(32)13-20(31)14-25(22)33/h4-5,13-15,18,27,37H,2-3,6-12,16-17,34H2,1H3,(H,38,39).

What are the key properties of 2-[4-[3-[3-(aminomethyl)-6-methoxyquinolin-4-yl]-3-hydroxypropyl]-1-[3-(2,4,6-trifluorophenyl)propyl]piperidin-4-yl]acetic acid?

2-[4-[3-[3-(aminomethyl)-6-methoxyquinolin-4-yl]-3-hydroxypropyl]-1-[3-(2,4,6-trifluorophenyl)propyl]piperidin-4-yl]acetic acid has a molecular weight of 559.63 g/mol, XLogP of 5.12, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-[3-(aminomethyl)-6-methoxyquinolin-4-yl]-3-hydroxypropyl]-1-[3-(2,4,6-trifluorophenyl)propyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 22471093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).