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

C28H33N3O4 — CID 21347285

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

2-[(3R,4R)-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(1-methylpyrrol-3-yl)prop-2-ynyl]piperidin-3-yl]acetic acid (PubChem CID 21347285) has the molecular formula C28H33N3O4 and a molecular weight of 475.59 g/mol. Its IUPAC name is 2-[(3R,4R)-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(1-methylpyrrol-3-yl)prop-2-ynyl]piperidin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(3R,4R)-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(1-methylpyrrol-3-yl)prop-2-ynyl]piperidin-3-yl]acetic acid
• PubChem CID: 21347285
• Molecular Formula: C28H33N3O4
• Molecular Weight: 475.59 g/mol
• Exact Mass: 475.25
• IUPAC Name: 2-[(3R,4R)-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(1-methylpyrrol-3-yl)prop-2-ynyl]piperidin-3-yl]acetic acid
• SMILES: COc1ccc2nccc([C@H](O)CCC3CCN(CC#Cc4ccn(C)c4)C[C@@H]3CC(=O)O)c2c1
• InChI: InChI=1S/C28H33N3O4/c1-30-14-10-20(18-30)4-3-13-31-15-11-21(22(19-31)16-28(33)34)5-8-27(32)24-9-12-29-26-7-6-23(35-2)17-25(24)26/h6-7,9-10,12,14,17-18,21-22,27,32H,5,8,11,13,15-16,19H2,1-2H3,(H,33,34)/t21?,22-,27+/m0/s1
• InChIKey: FMXOXDGVQSFVID-GYZHRQORSA-N
• XLogP: 3.86
• TPSA: 87.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.59
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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

The IUPAC name of 2-[(3R,4R)-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(1-methylpyrrol-3-yl)prop-2-ynyl]piperidin-3-yl]acetic acid (CID 21347285) is 2-[(3R,4R)-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(1-methylpyrrol-3-yl)prop-2-ynyl]piperidin-3-yl]acetic acid.

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

The canonical SMILES for 2-[(3R,4R)-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(1-methylpyrrol-3-yl)prop-2-ynyl]piperidin-3-yl]acetic acid is COc1ccc2nccc([C@H](O)CCC3CCN(CC#Cc4ccn(C)c4)C[C@@H]3CC(=O)O)c2c1.

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

The InChIKey is FMXOXDGVQSFVID-GYZHRQORSA-N. The full InChI is InChI=1S/C28H33N3O4/c1-30-14-10-20(18-30)4-3-13-31-15-11-21(22(19-31)16-28(33)34)5-8-27(32)24-9-12-29-26-7-6-23(35-2)17-25(24)26/h6-7,9-10,12,14,17-18,21-22,27,32H,5,8,11,13,15-16,19H2,1-2H3,(H,33,34)/t21?,22-,27+/m0/s1.

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

2-[(3R,4R)-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(1-methylpyrrol-3-yl)prop-2-ynyl]piperidin-3-yl]acetic acid has a molecular weight of 475.59 g/mol, XLogP of 3.86, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R,4R)-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(1-methylpyrrol-3-yl)prop-2-ynyl]piperidin-3-yl]acetic acid is sourced from PubChem (CID 21347285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).