2-[(3R,4R)-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyridazin-4-ylprop-2-ynyl)piperidin-3-yl]acetic acid

C27H30N4O4 — CID 70174496

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

2-[(3R,4R)-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyridazin-4-ylprop-2-ynyl)piperidin-3-yl]acetic acid (PubChem CID 70174496) has the molecular formula C27H30N4O4 and a molecular weight of 474.56 g/mol. Its IUPAC name is 2-[(3R,4R)-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyridazin-4-ylprop-2-ynyl)piperidin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(3R,4R)-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyridazin-4-ylprop-2-ynyl)piperidin-3-yl]acetic acid
• PubChem CID: 70174496
• Molecular Formula: C27H30N4O4
• Molecular Weight: 474.56 g/mol
• Exact Mass: 474.23
• IUPAC Name: 2-[(3R,4R)-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyridazin-4-ylprop-2-ynyl)piperidin-3-yl]acetic acid
• SMILES: COc1ccc2nccc([C@@H](O)CCC3CCN(CC#Cc4ccnnc4)C[C@@H]3CC(=O)O)c2c1
• InChI: InChI=1S/C27H30N4O4/c1-35-22-5-6-25-24(16-22)23(9-11-28-25)26(32)7-4-20-10-14-31(18-21(20)15-27(33)34)13-2-3-19-8-12-29-30-17-19/h5-6,8-9,11-12,16-17,20-21,26,32H,4,7,10,13-15,18H2,1H3,(H,33,34)/t20?,21-,26-/m0/s1
• InChIKey: XJSPSSCXUBEQOE-ZVTMKPAUSA-N
• XLogP: 3.31
• TPSA: 108.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.56
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[(3R,4R)-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyridazin-4-ylprop-2-ynyl)piperidin-3-yl]acetic acid (CID 70174496) is 2-[(3R,4R)-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyridazin-4-ylprop-2-ynyl)piperidin-3-yl]acetic acid.

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

The canonical SMILES for 2-[(3R,4R)-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyridazin-4-ylprop-2-ynyl)piperidin-3-yl]acetic acid is COc1ccc2nccc([C@@H](O)CCC3CCN(CC#Cc4ccnnc4)C[C@@H]3CC(=O)O)c2c1.

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

The InChIKey is XJSPSSCXUBEQOE-ZVTMKPAUSA-N. The full InChI is InChI=1S/C27H30N4O4/c1-35-22-5-6-25-24(16-22)23(9-11-28-25)26(32)7-4-20-10-14-31(18-21(20)15-27(33)34)13-2-3-19-8-12-29-30-17-19/h5-6,8-9,11-12,16-17,20-21,26,32H,4,7,10,13-15,18H2,1H3,(H,33,34)/t20?,21-,26-/m0/s1.

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

2-[(3R,4R)-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyridazin-4-ylprop-2-ynyl)piperidin-3-yl]acetic acid has a molecular weight of 474.56 g/mol, XLogP of 3.31, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R,4R)-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyridazin-4-ylprop-2-ynyl)piperidin-3-yl]acetic acid is sourced from PubChem (CID 70174496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).