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

C28H35N3O3 — CID 70172735

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

2-[(3R,4R)-4-[3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyridin-2-ylpropyl)piperidin-3-yl]acetic acid (PubChem CID 70172735) has the molecular formula C28H35N3O3 and a molecular weight of 461.61 g/mol. Its IUPAC name is 2-[(3R,4R)-4-[3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyridin-2-ylpropyl)piperidin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(3R,4R)-4-[3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyridin-2-ylpropyl)piperidin-3-yl]acetic acid
• PubChem CID: 70172735
• Molecular Formula: C28H35N3O3
• Molecular Weight: 461.61 g/mol
• Exact Mass: 461.27
• IUPAC Name: 2-[(3R,4R)-4-[3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyridin-2-ylpropyl)piperidin-3-yl]acetic acid
• SMILES: COc1ccc2nccc(CCC[C@@H]3CCN(CCCc4ccccn4)C[C@@H]3CC(=O)O)c2c1
• InChI: InChI=1S/C28H35N3O3/c1-34-25-10-11-27-26(19-25)22(12-15-30-27)7-4-6-21-13-17-31(20-23(21)18-28(32)33)16-5-9-24-8-2-3-14-29-24/h2-3,8,10-12,14-15,19,21,23H,4-7,9,13,16-18,20H2,1H3,(H,32,33)/t21-,23+/m1/s1
• InChIKey: LWMFJCIQTZXLET-GGAORHGYSA-N
• XLogP: 5.01
• TPSA: 75.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.61
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-[(3R,4R)-4-[3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyridin-2-ylpropyl)piperidin-3-yl]acetic acid (CID 70172735) is 2-[(3R,4R)-4-[3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyridin-2-ylpropyl)piperidin-3-yl]acetic acid.

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

The canonical SMILES for 2-[(3R,4R)-4-[3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyridin-2-ylpropyl)piperidin-3-yl]acetic acid is COc1ccc2nccc(CCC[C@@H]3CCN(CCCc4ccccn4)C[C@@H]3CC(=O)O)c2c1.

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

The InChIKey is LWMFJCIQTZXLET-GGAORHGYSA-N. The full InChI is InChI=1S/C28H35N3O3/c1-34-25-10-11-27-26(19-25)22(12-15-30-27)7-4-6-21-13-17-31(20-23(21)18-28(32)33)16-5-9-24-8-2-3-14-29-24/h2-3,8,10-12,14-15,19,21,23H,4-7,9,13,16-18,20H2,1H3,(H,32,33)/t21-,23+/m1/s1.

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

2-[(3R,4R)-4-[3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyridin-2-ylpropyl)piperidin-3-yl]acetic acid has a molecular weight of 461.61 g/mol, XLogP of 5.01, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R,4R)-4-[3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyridin-2-ylpropyl)piperidin-3-yl]acetic acid is sourced from PubChem (CID 70172735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).