2-[(1-hydroxy-3-phenylpropan-2-yl)carbamoyl]-6-[3-[(4-hydroxypiperidin-1-yl)methyl]phenyl]quinoline-4-carboxylic acid

C32H33N3O5 — CID 71215249

About 2-[(1-hydroxy-3-phenylpropan-2-yl)carbamoyl]-6-[3-[(4-hydroxypiperidin-1-yl)methyl]phenyl]quinoline-4-carboxylic acid

2-[(1-hydroxy-3-phenylpropan-2-yl)carbamoyl]-6-[3-[(4-hydroxypiperidin-1-yl)methyl]phenyl]quinoline-4-carboxylic acid (PubChem CID 71215249) has the molecular formula C32H33N3O5 and a molecular weight of 539.63 g/mol. Its IUPAC name is 2-[(1-hydroxy-3-phenylpropan-2-yl)carbamoyl]-6-[3-[(4-hydroxypiperidin-1-yl)methyl]phenyl]quinoline-4-carboxylic acid.

Molecular Properties

• Compound Name: 2-[(1-hydroxy-3-phenylpropan-2-yl)carbamoyl]-6-[3-[(4-hydroxypiperidin-1-yl)methyl]phenyl]quinoline-4-carboxylic acid
• PubChem CID: 71215249
• Molecular Formula: C32H33N3O5
• Molecular Weight: 539.63 g/mol
• Exact Mass: 539.24
• IUPAC Name: 2-[(1-hydroxy-3-phenylpropan-2-yl)carbamoyl]-6-[3-[(4-hydroxypiperidin-1-yl)methyl]phenyl]quinoline-4-carboxylic acid
• SMILES: O=C(NC(CO)Cc1ccccc1)c1cc(C(=O)O)c2cc(-c3cccc(CN4CCC(O)CC4)c3)ccc2n1
• InChI: InChI=1S/C32H33N3O5/c36-20-25(16-21-5-2-1-3-6-21)33-31(38)30-18-28(32(39)40)27-17-24(9-10-29(27)34-30)23-8-4-7-22(15-23)19-35-13-11-26(37)12-14-35/h1-10,15,17-18,25-26,36-37H,11-14,16,19-20H2,(H,33,38)(H,39,40)
• InChIKey: IUFWJZBDAJWVQN-UHFFFAOYSA-N
• XLogP: 3.89
• TPSA: 122.99 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.63
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[(1-hydroxy-3-phenylpropan-2-yl)carbamoyl]-6-[3-[(4-hydroxypiperidin-1-yl)methyl]phenyl]quinoline-4-carboxylic acid?

The IUPAC name of 2-[(1-hydroxy-3-phenylpropan-2-yl)carbamoyl]-6-[3-[(4-hydroxypiperidin-1-yl)methyl]phenyl]quinoline-4-carboxylic acid (CID 71215249) is 2-[(1-hydroxy-3-phenylpropan-2-yl)carbamoyl]-6-[3-[(4-hydroxypiperidin-1-yl)methyl]phenyl]quinoline-4-carboxylic acid.

What is the SMILES notation for 2-[(1-hydroxy-3-phenylpropan-2-yl)carbamoyl]-6-[3-[(4-hydroxypiperidin-1-yl)methyl]phenyl]quinoline-4-carboxylic acid?

The canonical SMILES for 2-[(1-hydroxy-3-phenylpropan-2-yl)carbamoyl]-6-[3-[(4-hydroxypiperidin-1-yl)methyl]phenyl]quinoline-4-carboxylic acid is O=C(NC(CO)Cc1ccccc1)c1cc(C(=O)O)c2cc(-c3cccc(CN4CCC(O)CC4)c3)ccc2n1.

What is the InChIKey of 2-[(1-hydroxy-3-phenylpropan-2-yl)carbamoyl]-6-[3-[(4-hydroxypiperidin-1-yl)methyl]phenyl]quinoline-4-carboxylic acid?

The InChIKey is IUFWJZBDAJWVQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33N3O5/c36-20-25(16-21-5-2-1-3-6-21)33-31(38)30-18-28(32(39)40)27-17-24(9-10-29(27)34-30)23-8-4-7-22(15-23)19-35-13-11-26(37)12-14-35/h1-10,15,17-18,25-26,36-37H,11-14,16,19-20H2,(H,33,38)(H,39,40).

What are the key properties of 2-[(1-hydroxy-3-phenylpropan-2-yl)carbamoyl]-6-[3-[(4-hydroxypiperidin-1-yl)methyl]phenyl]quinoline-4-carboxylic acid?

2-[(1-hydroxy-3-phenylpropan-2-yl)carbamoyl]-6-[3-[(4-hydroxypiperidin-1-yl)methyl]phenyl]quinoline-4-carboxylic acid has a molecular weight of 539.63 g/mol, XLogP of 3.89, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1-hydroxy-3-phenylpropan-2-yl)carbamoyl]-6-[3-[(4-hydroxypiperidin-1-yl)methyl]phenyl]quinoline-4-carboxylic acid is sourced from PubChem (CID 71215249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).