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

C27H32N4O4 — CID 70177696

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

2-[(3R,4R)-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(1-methylimidazol-2-yl)prop-2-ynyl]piperidin-3-yl]acetic acid (PubChem CID 70177696) has the molecular formula C27H32N4O4 and a molecular weight of 476.58 g/mol. Its IUPAC name is 2-[(3R,4R)-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(1-methylimidazol-2-yl)prop-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-(1-methylimidazol-2-yl)prop-2-ynyl]piperidin-3-yl]acetic acid
• PubChem CID: 70177696
• Molecular Formula: C27H32N4O4
• Molecular Weight: 476.58 g/mol
• Exact Mass: 476.24
• IUPAC Name: 2-[(3R,4R)-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(1-methylimidazol-2-yl)prop-2-ynyl]piperidin-3-yl]acetic acid
• SMILES: COc1ccc2nccc([C@@H](O)CCC3CCN(CC#Cc4nccn4C)C[C@@H]3CC(=O)O)c2c1
• InChI: InChI=1S/C27H32N4O4/c1-30-15-12-29-26(30)4-3-13-31-14-10-19(20(18-31)16-27(33)34)5-8-25(32)22-9-11-28-24-7-6-21(35-2)17-23(22)24/h6-7,9,11-12,15,17,19-20,25,32H,5,8,10,13-14,16,18H2,1-2H3,(H,33,34)/t19?,20-,25-/m0/s1
• InChIKey: SHEXIDOHFVYNLP-FZNKQFQNSA-N
• XLogP: 3.26
• TPSA: 100.71 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	476.58
LogP ≤ 5	3.26
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-(1-methylimidazol-2-yl)prop-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-(1-methylimidazol-2-yl)prop-2-ynyl]piperidin-3-yl]acetic acid (CID 70177696) is 2-[(3R,4R)-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(1-methylimidazol-2-yl)prop-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-(1-methylimidazol-2-yl)prop-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-(1-methylimidazol-2-yl)prop-2-ynyl]piperidin-3-yl]acetic acid is COc1ccc2nccc([C@@H](O)CCC3CCN(CC#Cc4nccn4C)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-(1-methylimidazol-2-yl)prop-2-ynyl]piperidin-3-yl]acetic acid?

The InChIKey is SHEXIDOHFVYNLP-FZNKQFQNSA-N. The full InChI is InChI=1S/C27H32N4O4/c1-30-15-12-29-26(30)4-3-13-31-14-10-19(20(18-31)16-27(33)34)5-8-25(32)22-9-11-28-24-7-6-21(35-2)17-23(22)24/h6-7,9,11-12,15,17,19-20,25,32H,5,8,10,13-14,16,18H2,1-2H3,(H,33,34)/t19?,20-,25-/m0/s1.

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

2-[(3R,4R)-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(1-methylimidazol-2-yl)prop-2-ynyl]piperidin-3-yl]acetic acid has a molecular weight of 476.58 g/mol, XLogP of 3.26, 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-(1-methylimidazol-2-yl)prop-2-ynyl]piperidin-3-yl]acetic acid is sourced from PubChem (CID 70177696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).