3-[(3R,4R)-1-[3-(furan-2-yl)propyl]-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid

C28H36N2O4 — CID 70172740

About 3-[(3R,4R)-1-[3-(furan-2-yl)propyl]-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid

3-[(3R,4R)-1-[3-(furan-2-yl)propyl]-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid (PubChem CID 70172740) has the molecular formula C28H36N2O4 and a molecular weight of 464.61 g/mol. Its IUPAC name is 3-[(3R,4R)-1-[3-(furan-2-yl)propyl]-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(3R,4R)-1-[3-(furan-2-yl)propyl]-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid
• PubChem CID: 70172740
• Molecular Formula: C28H36N2O4
• Molecular Weight: 464.61 g/mol
• Exact Mass: 464.27
• IUPAC Name: 3-[(3R,4R)-1-[3-(furan-2-yl)propyl]-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid
• SMILES: COc1ccc2nccc(CCC[C@@H]3CCN(CCCc4ccco4)C[C@@H]3CCC(=O)O)c2c1
• InChI: InChI=1S/C28H36N2O4/c1-33-25-10-11-27-26(19-25)22(13-15-29-27)6-2-5-21-14-17-30(20-23(21)9-12-28(31)32)16-3-7-24-8-4-18-34-24/h4,8,10-11,13,15,18-19,21,23H,2-3,5-7,9,12,14,16-17,20H2,1H3,(H,31,32)/t21-,23+/m1/s1
• InChIKey: UJBNUCNAPSBDFL-GGAORHGYSA-N
• XLogP: 5.59
• TPSA: 75.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.61
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[(3R,4R)-1-[3-(furan-2-yl)propyl]-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid?

The IUPAC name of 3-[(3R,4R)-1-[3-(furan-2-yl)propyl]-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid (CID 70172740) is 3-[(3R,4R)-1-[3-(furan-2-yl)propyl]-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid.

What is the SMILES notation for 3-[(3R,4R)-1-[3-(furan-2-yl)propyl]-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid?

The canonical SMILES for 3-[(3R,4R)-1-[3-(furan-2-yl)propyl]-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid is COc1ccc2nccc(CCC[C@@H]3CCN(CCCc4ccco4)C[C@@H]3CCC(=O)O)c2c1.

What is the InChIKey of 3-[(3R,4R)-1-[3-(furan-2-yl)propyl]-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid?

The InChIKey is UJBNUCNAPSBDFL-GGAORHGYSA-N. The full InChI is InChI=1S/C28H36N2O4/c1-33-25-10-11-27-26(19-25)22(13-15-29-27)6-2-5-21-14-17-30(20-23(21)9-12-28(31)32)16-3-7-24-8-4-18-34-24/h4,8,10-11,13,15,18-19,21,23H,2-3,5-7,9,12,14,16-17,20H2,1H3,(H,31,32)/t21-,23+/m1/s1.

What are the key properties of 3-[(3R,4R)-1-[3-(furan-2-yl)propyl]-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid?

3-[(3R,4R)-1-[3-(furan-2-yl)propyl]-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid has a molecular weight of 464.61 g/mol, XLogP of 5.59, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3R,4R)-1-[3-(furan-2-yl)propyl]-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid is sourced from PubChem (CID 70172740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).