3-[(3R,4R)-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyrimidin-5-ylpropyl)piperidin-3-yl]propanoic acid

C28H36N4O4 — CID 139999808

About 3-[(3R,4R)-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyrimidin-5-ylpropyl)piperidin-3-yl]propanoic acid

3-[(3R,4R)-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyrimidin-5-ylpropyl)piperidin-3-yl]propanoic acid (PubChem CID 139999808) has the molecular formula C28H36N4O4 and a molecular weight of 492.62 g/mol. Its IUPAC name is 3-[(3R,4R)-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyrimidin-5-ylpropyl)piperidin-3-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(3R,4R)-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyrimidin-5-ylpropyl)piperidin-3-yl]propanoic acid
• PubChem CID: 139999808
• Molecular Formula: C28H36N4O4
• Molecular Weight: 492.62 g/mol
• Exact Mass: 492.27
• IUPAC Name: 3-[(3R,4R)-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyrimidin-5-ylpropyl)piperidin-3-yl]propanoic acid
• SMILES: COc1ccc2nccc(C(O)CCC3CCN(CCCc4cncnc4)C[C@@H]3CCC(=O)O)c2c1
• InChI: InChI=1S/C28H36N4O4/c1-36-23-6-7-26-25(15-23)24(10-12-31-26)27(33)8-4-21-11-14-32(18-22(21)5-9-28(34)35)13-2-3-20-16-29-19-30-17-20/h6-7,10,12,15-17,19,21-22,27,33H,2-5,8-9,11,13-14,18H2,1H3,(H,34,35)/t21?,22-,27?/m0/s1
• InChIKey: ADQRYDJOMRUMFV-ZVOVCPRUSA-N
• XLogP: 4.28
• TPSA: 108.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.62
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[(3R,4R)-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyrimidin-5-ylpropyl)piperidin-3-yl]propanoic acid?

The IUPAC name of 3-[(3R,4R)-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyrimidin-5-ylpropyl)piperidin-3-yl]propanoic acid (CID 139999808) is 3-[(3R,4R)-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyrimidin-5-ylpropyl)piperidin-3-yl]propanoic acid.

What is the SMILES notation for 3-[(3R,4R)-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyrimidin-5-ylpropyl)piperidin-3-yl]propanoic acid?

The canonical SMILES for 3-[(3R,4R)-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyrimidin-5-ylpropyl)piperidin-3-yl]propanoic acid is COc1ccc2nccc(C(O)CCC3CCN(CCCc4cncnc4)C[C@@H]3CCC(=O)O)c2c1.

What is the InChIKey of 3-[(3R,4R)-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyrimidin-5-ylpropyl)piperidin-3-yl]propanoic acid?

The InChIKey is ADQRYDJOMRUMFV-ZVOVCPRUSA-N. The full InChI is InChI=1S/C28H36N4O4/c1-36-23-6-7-26-25(15-23)24(10-12-31-26)27(33)8-4-21-11-14-32(18-22(21)5-9-28(34)35)13-2-3-20-16-29-19-30-17-20/h6-7,10,12,15-17,19,21-22,27,33H,2-5,8-9,11,13-14,18H2,1H3,(H,34,35)/t21?,22-,27?/m0/s1.

What are the key properties of 3-[(3R,4R)-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyrimidin-5-ylpropyl)piperidin-3-yl]propanoic acid?

3-[(3R,4R)-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyrimidin-5-ylpropyl)piperidin-3-yl]propanoic acid has a molecular weight of 492.62 g/mol, XLogP of 4.28, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3R,4R)-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyrimidin-5-ylpropyl)piperidin-3-yl]propanoic acid is sourced from PubChem (CID 139999808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).