4-[3-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]propyl]-1-[3-(3,4,5-trifluorophenyl)prop-2-ynyl]piperidine-4-carboxylic acid

C29H29F3N2O4 — CID 22471292

About 4-[3-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]propyl]-1-[3-(3,4,5-trifluorophenyl)prop-2-ynyl]piperidine-4-carboxylic acid

4-[3-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]propyl]-1-[3-(3,4,5-trifluorophenyl)prop-2-ynyl]piperidine-4-carboxylic acid (PubChem CID 22471292) has the molecular formula C29H29F3N2O4 and a molecular weight of 526.56 g/mol. Its IUPAC name is 4-[3-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]propyl]-1-[3-(3,4,5-trifluorophenyl)prop-2-ynyl]piperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 4-[3-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]propyl]-1-[3-(3,4,5-trifluorophenyl)prop-2-ynyl]piperidine-4-carboxylic acid
• PubChem CID: 22471292
• Molecular Formula: C29H29F3N2O4
• Molecular Weight: 526.56 g/mol
• Exact Mass: 526.21
• IUPAC Name: 4-[3-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]propyl]-1-[3-(3,4,5-trifluorophenyl)prop-2-ynyl]piperidine-4-carboxylic acid
• SMILES: COc1ccc2ncc(CO)c(CCCC3(C(=O)O)CCN(CC#Cc4cc(F)c(F)c(F)c4)CC3)c2c1
• InChI: InChI=1S/C29H29F3N2O4/c1-38-21-6-7-26-23(16-21)22(20(18-35)17-33-26)5-2-8-29(28(36)37)9-12-34(13-10-29)11-3-4-19-14-24(30)27(32)25(31)15-19/h6-7,14-17,35H,2,5,8-13,18H2,1H3,(H,36,37)
• InChIKey: DNWAZCCLGGNKHH-UHFFFAOYSA-N
• XLogP: 4.69
• TPSA: 82.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.56
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[3-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]propyl]-1-[3-(3,4,5-trifluorophenyl)prop-2-ynyl]piperidine-4-carboxylic acid?

The IUPAC name of 4-[3-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]propyl]-1-[3-(3,4,5-trifluorophenyl)prop-2-ynyl]piperidine-4-carboxylic acid (CID 22471292) is 4-[3-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]propyl]-1-[3-(3,4,5-trifluorophenyl)prop-2-ynyl]piperidine-4-carboxylic acid.

What is the SMILES notation for 4-[3-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]propyl]-1-[3-(3,4,5-trifluorophenyl)prop-2-ynyl]piperidine-4-carboxylic acid?

The canonical SMILES for 4-[3-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]propyl]-1-[3-(3,4,5-trifluorophenyl)prop-2-ynyl]piperidine-4-carboxylic acid is COc1ccc2ncc(CO)c(CCCC3(C(=O)O)CCN(CC#Cc4cc(F)c(F)c(F)c4)CC3)c2c1.

What is the InChIKey of 4-[3-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]propyl]-1-[3-(3,4,5-trifluorophenyl)prop-2-ynyl]piperidine-4-carboxylic acid?

The InChIKey is DNWAZCCLGGNKHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F3N2O4/c1-38-21-6-7-26-23(16-21)22(20(18-35)17-33-26)5-2-8-29(28(36)37)9-12-34(13-10-29)11-3-4-19-14-24(30)27(32)25(31)15-19/h6-7,14-17,35H,2,5,8-13,18H2,1H3,(H,36,37).

What are the key properties of 4-[3-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]propyl]-1-[3-(3,4,5-trifluorophenyl)prop-2-ynyl]piperidine-4-carboxylic acid?

4-[3-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]propyl]-1-[3-(3,4,5-trifluorophenyl)prop-2-ynyl]piperidine-4-carboxylic acid has a molecular weight of 526.56 g/mol, XLogP of 4.69, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]propyl]-1-[3-(3,4,5-trifluorophenyl)prop-2-ynyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 22471292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).