(3R,4R)-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(5-methyl-1H-pyrazol-4-yl)prop-2-ynyl]piperidine-3-carboxylic acid

C26H30N4O4 — CID 70175481

About (3R,4R)-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(5-methyl-1H-pyrazol-4-yl)prop-2-ynyl]piperidine-3-carboxylic acid

(3R,4R)-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(5-methyl-1H-pyrazol-4-yl)prop-2-ynyl]piperidine-3-carboxylic acid (PubChem CID 70175481) has the molecular formula C26H30N4O4 and a molecular weight of 462.55 g/mol. Its IUPAC name is (3R,4R)-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(5-methyl-1H-pyrazol-4-yl)prop-2-ynyl]piperidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (3R,4R)-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(5-methyl-1H-pyrazol-4-yl)prop-2-ynyl]piperidine-3-carboxylic acid
• PubChem CID: 70175481
• Molecular Formula: C26H30N4O4
• Molecular Weight: 462.55 g/mol
• Exact Mass: 462.23
• IUPAC Name: (3R,4R)-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(5-methyl-1H-pyrazol-4-yl)prop-2-ynyl]piperidine-3-carboxylic acid
• SMILES: COc1ccc2nccc([C@@H](O)CC[C@@H]3CCN(CC#Cc4cn[nH]c4C)C[C@@H]3C(=O)O)c2c1
• InChI: InChI=1S/C26H30N4O4/c1-17-19(15-28-29-17)4-3-12-30-13-10-18(23(16-30)26(32)33)5-8-25(31)21-9-11-27-24-7-6-20(34-2)14-22(21)24/h6-7,9,11,14-15,18,23,25,31H,5,8,10,12-13,16H2,1-2H3,(H,28,29)(H,32,33)/t18-,23+,25+/m1/s1
• InChIKey: YGVHGBXGHSNSKL-DPQOWFAMSA-N
• XLogP: 3.16
• TPSA: 111.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.55
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	3
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 (3R,4R)-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(5-methyl-1H-pyrazol-4-yl)prop-2-ynyl]piperidine-3-carboxylic acid?

The IUPAC name of (3R,4R)-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(5-methyl-1H-pyrazol-4-yl)prop-2-ynyl]piperidine-3-carboxylic acid (CID 70175481) is (3R,4R)-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(5-methyl-1H-pyrazol-4-yl)prop-2-ynyl]piperidine-3-carboxylic acid.

What is the SMILES notation for (3R,4R)-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(5-methyl-1H-pyrazol-4-yl)prop-2-ynyl]piperidine-3-carboxylic acid?

The canonical SMILES for (3R,4R)-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(5-methyl-1H-pyrazol-4-yl)prop-2-ynyl]piperidine-3-carboxylic acid is COc1ccc2nccc([C@@H](O)CC[C@@H]3CCN(CC#Cc4cn[nH]c4C)C[C@@H]3C(=O)O)c2c1.

What is the InChIKey of (3R,4R)-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(5-methyl-1H-pyrazol-4-yl)prop-2-ynyl]piperidine-3-carboxylic acid?

The InChIKey is YGVHGBXGHSNSKL-DPQOWFAMSA-N. The full InChI is InChI=1S/C26H30N4O4/c1-17-19(15-28-29-17)4-3-12-30-13-10-18(23(16-30)26(32)33)5-8-25(31)21-9-11-27-24-7-6-20(34-2)14-22(21)24/h6-7,9,11,14-15,18,23,25,31H,5,8,10,12-13,16H2,1-2H3,(H,28,29)(H,32,33)/t18-,23+,25+/m1/s1.

What are the key properties of (3R,4R)-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(5-methyl-1H-pyrazol-4-yl)prop-2-ynyl]piperidine-3-carboxylic acid?

(3R,4R)-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(5-methyl-1H-pyrazol-4-yl)prop-2-ynyl]piperidine-3-carboxylic acid has a molecular weight of 462.55 g/mol, XLogP of 3.16, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4R)-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(5-methyl-1H-pyrazol-4-yl)prop-2-ynyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 70175481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).