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

C27H34N2O5 — CID 21347487

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

2-[(3R,4R)-1-[3-(furan-2-yl)propyl]-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid (PubChem CID 21347487) has the molecular formula C27H34N2O5 and a molecular weight of 466.58 g/mol. Its IUPAC name is 2-[(3R,4R)-1-[3-(furan-2-yl)propyl]-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(3R,4R)-1-[3-(furan-2-yl)propyl]-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid
• PubChem CID: 21347487
• Molecular Formula: C27H34N2O5
• Molecular Weight: 466.58 g/mol
• Exact Mass: 466.25
• IUPAC Name: 2-[(3R,4R)-1-[3-(furan-2-yl)propyl]-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid
• SMILES: COc1ccc2nccc([C@H](O)CCC3CCN(CCCc4ccco4)C[C@@H]3CC(=O)O)c2c1
• InChI: InChI=1S/C27H34N2O5/c1-33-22-7-8-25-24(17-22)23(10-12-28-25)26(30)9-6-19-11-14-29(18-20(19)16-27(31)32)13-2-4-21-5-3-15-34-21/h3,5,7-8,10,12,15,17,19-20,26,30H,2,4,6,9,11,13-14,16,18H2,1H3,(H,31,32)/t19?,20-,26+/m0/s1
• InChIKey: YVHPDOFOUJPHMP-GTTFVINNSA-N
• XLogP: 4.70
• TPSA: 96.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.58
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[(3R,4R)-1-[3-(furan-2-yl)propyl]-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid (CID 21347487) is 2-[(3R,4R)-1-[3-(furan-2-yl)propyl]-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid.

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

The canonical SMILES for 2-[(3R,4R)-1-[3-(furan-2-yl)propyl]-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid is COc1ccc2nccc([C@H](O)CCC3CCN(CCCc4ccco4)C[C@@H]3CC(=O)O)c2c1.

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

The InChIKey is YVHPDOFOUJPHMP-GTTFVINNSA-N. The full InChI is InChI=1S/C27H34N2O5/c1-33-22-7-8-25-24(17-22)23(10-12-28-25)26(30)9-6-19-11-14-29(18-20(19)16-27(31)32)13-2-4-21-5-3-15-34-21/h3,5,7-8,10,12,15,17,19-20,26,30H,2,4,6,9,11,13-14,16,18H2,1H3,(H,31,32)/t19?,20-,26+/m0/s1.

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

2-[(3R,4R)-1-[3-(furan-2-yl)propyl]-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid has a molecular weight of 466.58 g/mol, XLogP of 4.70, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R,4R)-1-[3-(furan-2-yl)propyl]-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid is sourced from PubChem (CID 21347487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).