4-[3-[3-(aminomethyl)-6-methoxyquinolin-4-yl]-3-fluoropropyl]-1-(3-thiophen-2-ylprop-2-ynyl)piperidine-4-carboxylic acid

C27H30FN3O3S — CID 22469013

About 4-[3-[3-(aminomethyl)-6-methoxyquinolin-4-yl]-3-fluoropropyl]-1-(3-thiophen-2-ylprop-2-ynyl)piperidine-4-carboxylic acid

4-[3-[3-(aminomethyl)-6-methoxyquinolin-4-yl]-3-fluoropropyl]-1-(3-thiophen-2-ylprop-2-ynyl)piperidine-4-carboxylic acid (PubChem CID 22469013) has the molecular formula C27H30FN3O3S and a molecular weight of 495.62 g/mol. Its IUPAC name is 4-[3-[3-(aminomethyl)-6-methoxyquinolin-4-yl]-3-fluoropropyl]-1-(3-thiophen-2-ylprop-2-ynyl)piperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 4-[3-[3-(aminomethyl)-6-methoxyquinolin-4-yl]-3-fluoropropyl]-1-(3-thiophen-2-ylprop-2-ynyl)piperidine-4-carboxylic acid
• PubChem CID: 22469013
• Molecular Formula: C27H30FN3O3S
• Molecular Weight: 495.62 g/mol
• Exact Mass: 495.20
• IUPAC Name: 4-[3-[3-(aminomethyl)-6-methoxyquinolin-4-yl]-3-fluoropropyl]-1-(3-thiophen-2-ylprop-2-ynyl)piperidine-4-carboxylic acid
• SMILES: COc1ccc2ncc(CN)c(C(F)CCC3(C(=O)O)CCN(CC#Cc4cccs4)CC3)c2c1
• InChI: InChI=1S/C27H30FN3O3S/c1-34-20-6-7-24-22(16-20)25(19(17-29)18-30-24)23(28)8-9-27(26(32)33)10-13-31(14-11-27)12-2-4-21-5-3-15-35-21/h3,5-7,15-16,18,23H,8-14,17,29H2,1H3,(H,32,33)
• InChIKey: BIWIHCYVMPLOFB-UHFFFAOYSA-N
• XLogP: 4.77
• TPSA: 88.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.62
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	2
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 4-[3-[3-(aminomethyl)-6-methoxyquinolin-4-yl]-3-fluoropropyl]-1-(3-thiophen-2-ylprop-2-ynyl)piperidine-4-carboxylic acid?

The IUPAC name of 4-[3-[3-(aminomethyl)-6-methoxyquinolin-4-yl]-3-fluoropropyl]-1-(3-thiophen-2-ylprop-2-ynyl)piperidine-4-carboxylic acid (CID 22469013) is 4-[3-[3-(aminomethyl)-6-methoxyquinolin-4-yl]-3-fluoropropyl]-1-(3-thiophen-2-ylprop-2-ynyl)piperidine-4-carboxylic acid.

What is the SMILES notation for 4-[3-[3-(aminomethyl)-6-methoxyquinolin-4-yl]-3-fluoropropyl]-1-(3-thiophen-2-ylprop-2-ynyl)piperidine-4-carboxylic acid?

The canonical SMILES for 4-[3-[3-(aminomethyl)-6-methoxyquinolin-4-yl]-3-fluoropropyl]-1-(3-thiophen-2-ylprop-2-ynyl)piperidine-4-carboxylic acid is COc1ccc2ncc(CN)c(C(F)CCC3(C(=O)O)CCN(CC#Cc4cccs4)CC3)c2c1.

What is the InChIKey of 4-[3-[3-(aminomethyl)-6-methoxyquinolin-4-yl]-3-fluoropropyl]-1-(3-thiophen-2-ylprop-2-ynyl)piperidine-4-carboxylic acid?

The InChIKey is BIWIHCYVMPLOFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN3O3S/c1-34-20-6-7-24-22(16-20)25(19(17-29)18-30-24)23(28)8-9-27(26(32)33)10-13-31(14-11-27)12-2-4-21-5-3-15-35-21/h3,5-7,15-16,18,23H,8-14,17,29H2,1H3,(H,32,33).

What are the key properties of 4-[3-[3-(aminomethyl)-6-methoxyquinolin-4-yl]-3-fluoropropyl]-1-(3-thiophen-2-ylprop-2-ynyl)piperidine-4-carboxylic acid?

4-[3-[3-(aminomethyl)-6-methoxyquinolin-4-yl]-3-fluoropropyl]-1-(3-thiophen-2-ylprop-2-ynyl)piperidine-4-carboxylic acid has a molecular weight of 495.62 g/mol, XLogP of 4.77, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[3-(aminomethyl)-6-methoxyquinolin-4-yl]-3-fluoropropyl]-1-(3-thiophen-2-ylprop-2-ynyl)piperidine-4-carboxylic acid is sourced from PubChem (CID 22469013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).