2-[4-[3-[3-(aminomethyl)-6-methoxyquinolin-4-yl]-3-fluoropropyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidin-4-yl]acetic acid

C27H34FN3O3S2 — CID 22468625

About 2-[4-[3-[3-(aminomethyl)-6-methoxyquinolin-4-yl]-3-fluoropropyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidin-4-yl]acetic acid

2-[4-[3-[3-(aminomethyl)-6-methoxyquinolin-4-yl]-3-fluoropropyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidin-4-yl]acetic acid (PubChem CID 22468625) has the molecular formula C27H34FN3O3S2 and a molecular weight of 531.72 g/mol. Its IUPAC name is 2-[4-[3-[3-(aminomethyl)-6-methoxyquinolin-4-yl]-3-fluoropropyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidin-4-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[3-[3-(aminomethyl)-6-methoxyquinolin-4-yl]-3-fluoropropyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidin-4-yl]acetic acid
• PubChem CID: 22468625
• Molecular Formula: C27H34FN3O3S2
• Molecular Weight: 531.72 g/mol
• Exact Mass: 531.20
• IUPAC Name: 2-[4-[3-[3-(aminomethyl)-6-methoxyquinolin-4-yl]-3-fluoropropyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidin-4-yl]acetic acid
• SMILES: COc1ccc2ncc(CN)c(C(F)CCC3(CC(=O)O)CCN(CCSc4cccs4)CC3)c2c1
• InChI: InChI=1S/C27H34FN3O3S2/c1-34-20-4-5-23-21(15-20)26(19(17-29)18-30-23)22(28)6-7-27(16-24(32)33)8-10-31(11-9-27)12-14-36-25-3-2-13-35-25/h2-5,13,15,18,22H,6-12,14,16-17,29H2,1H3,(H,32,33)
• InChIKey: QBBLQIGKCXGHPC-UHFFFAOYSA-N
• XLogP: 5.90
• TPSA: 88.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.72
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[3-(aminomethyl)-6-methoxyquinolin-4-yl]-3-fluoropropyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidin-4-yl]acetic acid?

The IUPAC name of 2-[4-[3-[3-(aminomethyl)-6-methoxyquinolin-4-yl]-3-fluoropropyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidin-4-yl]acetic acid (CID 22468625) is 2-[4-[3-[3-(aminomethyl)-6-methoxyquinolin-4-yl]-3-fluoropropyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidin-4-yl]acetic acid.

What is the SMILES notation for 2-[4-[3-[3-(aminomethyl)-6-methoxyquinolin-4-yl]-3-fluoropropyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidin-4-yl]acetic acid?

The canonical SMILES for 2-[4-[3-[3-(aminomethyl)-6-methoxyquinolin-4-yl]-3-fluoropropyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidin-4-yl]acetic acid is COc1ccc2ncc(CN)c(C(F)CCC3(CC(=O)O)CCN(CCSc4cccs4)CC3)c2c1.

What is the InChIKey of 2-[4-[3-[3-(aminomethyl)-6-methoxyquinolin-4-yl]-3-fluoropropyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidin-4-yl]acetic acid?

The InChIKey is QBBLQIGKCXGHPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34FN3O3S2/c1-34-20-4-5-23-21(15-20)26(19(17-29)18-30-23)22(28)6-7-27(16-24(32)33)8-10-31(11-9-27)12-14-36-25-3-2-13-35-25/h2-5,13,15,18,22H,6-12,14,16-17,29H2,1H3,(H,32,33).

What are the key properties of 2-[4-[3-[3-(aminomethyl)-6-methoxyquinolin-4-yl]-3-fluoropropyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidin-4-yl]acetic acid?

2-[4-[3-[3-(aminomethyl)-6-methoxyquinolin-4-yl]-3-fluoropropyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidin-4-yl]acetic acid has a molecular weight of 531.72 g/mol, XLogP of 5.90, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-[3-(aminomethyl)-6-methoxyquinolin-4-yl]-3-fluoropropyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidin-4-yl]acetic acid is sourced from PubChem (CID 22468625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).