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

C30H32F3N3O4 — CID 20797295

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

2-[4-[(3R)-3-[3-(aminomethyl)-6-methoxyquinolin-4-yl]-3-hydroxypropyl]-1-[3-(2,4,6-trifluorophenyl)prop-2-ynyl]piperidin-4-yl]acetic acid (PubChem CID 20797295) has the molecular formula C30H32F3N3O4 and a molecular weight of 555.60 g/mol. Its IUPAC name is 2-[4-[(3R)-3-[3-(aminomethyl)-6-methoxyquinolin-4-yl]-3-hydroxypropyl]-1-[3-(2,4,6-trifluorophenyl)prop-2-ynyl]piperidin-4-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[(3R)-3-[3-(aminomethyl)-6-methoxyquinolin-4-yl]-3-hydroxypropyl]-1-[3-(2,4,6-trifluorophenyl)prop-2-ynyl]piperidin-4-yl]acetic acid
• PubChem CID: 20797295
• Molecular Formula: C30H32F3N3O4
• Molecular Weight: 555.60 g/mol
• Exact Mass: 555.23
• IUPAC Name: 2-[4-[(3R)-3-[3-(aminomethyl)-6-methoxyquinolin-4-yl]-3-hydroxypropyl]-1-[3-(2,4,6-trifluorophenyl)prop-2-ynyl]piperidin-4-yl]acetic acid
• SMILES: COc1ccc2ncc(CN)c([C@H](O)CCC3(CC(=O)O)CCN(CC#Cc4c(F)cc(F)cc4F)CC3)c2c1
• InChI: InChI=1S/C30H32F3N3O4/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,6-12,16-17,34H2,1H3,(H,38,39)/t27-/m1/s1
• InChIKey: ZUQWAEIALBPRKE-HHHXNRCGSA-N
• XLogP: 4.54
• TPSA: 108.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.60
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[4-[(3R)-3-[3-(aminomethyl)-6-methoxyquinolin-4-yl]-3-hydroxypropyl]-1-[3-(2,4,6-trifluorophenyl)prop-2-ynyl]piperidin-4-yl]acetic acid (CID 20797295) is 2-[4-[(3R)-3-[3-(aminomethyl)-6-methoxyquinolin-4-yl]-3-hydroxypropyl]-1-[3-(2,4,6-trifluorophenyl)prop-2-ynyl]piperidin-4-yl]acetic acid.

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

The canonical SMILES for 2-[4-[(3R)-3-[3-(aminomethyl)-6-methoxyquinolin-4-yl]-3-hydroxypropyl]-1-[3-(2,4,6-trifluorophenyl)prop-2-ynyl]piperidin-4-yl]acetic acid is COc1ccc2ncc(CN)c([C@H](O)CCC3(CC(=O)O)CCN(CC#Cc4c(F)cc(F)cc4F)CC3)c2c1.

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

The InChIKey is ZUQWAEIALBPRKE-HHHXNRCGSA-N. The full InChI is InChI=1S/C30H32F3N3O4/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,6-12,16-17,34H2,1H3,(H,38,39)/t27-/m1/s1.

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

2-[4-[(3R)-3-[3-(aminomethyl)-6-methoxyquinolin-4-yl]-3-hydroxypropyl]-1-[3-(2,4,6-trifluorophenyl)prop-2-ynyl]piperidin-4-yl]acetic acid has a molecular weight of 555.60 g/mol, XLogP of 4.54, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(3R)-3-[3-(aminomethyl)-6-methoxyquinolin-4-yl]-3-hydroxypropyl]-1-[3-(2,4,6-trifluorophenyl)prop-2-ynyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 20797295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).