(3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(1,3-oxazol-2-yl)prop-2-ynyl]piperidine-3-carboxylic acid

C25H26FN3O4 — CID 21346977

About (3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(1,3-oxazol-2-yl)prop-2-ynyl]piperidine-3-carboxylic acid

(3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(1,3-oxazol-2-yl)prop-2-ynyl]piperidine-3-carboxylic acid (PubChem CID 21346977) has the molecular formula C25H26FN3O4 and a molecular weight of 451.50 g/mol. Its IUPAC name is (3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(1,3-oxazol-2-yl)prop-2-ynyl]piperidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(1,3-oxazol-2-yl)prop-2-ynyl]piperidine-3-carboxylic acid
• PubChem CID: 21346977
• Molecular Formula: C25H26FN3O4
• Molecular Weight: 451.50 g/mol
• Exact Mass: 451.19
• IUPAC Name: (3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(1,3-oxazol-2-yl)prop-2-ynyl]piperidine-3-carboxylic acid
• SMILES: COc1ccc2nccc([C@H](F)CC[C@@H]3CCN(CC#Cc4ncco4)C[C@@H]3C(=O)O)c2c1
• InChI: InChI=1S/C25H26FN3O4/c1-32-18-5-7-23-20(15-18)19(8-10-27-23)22(26)6-4-17-9-13-29(16-21(17)25(30)31)12-2-3-24-28-11-14-33-24/h5,7-8,10-11,14-15,17,21-22H,4,6,9,12-13,16H2,1H3,(H,30,31)/t17-,21+,22-/m1/s1
• InChIKey: HBFIHEMQPKBHRI-VOQZNFBZSA-N
• XLogP: 4.10
• TPSA: 88.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	451.50
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	1
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-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(1,3-oxazol-2-yl)prop-2-ynyl]piperidine-3-carboxylic acid?

The IUPAC name of (3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(1,3-oxazol-2-yl)prop-2-ynyl]piperidine-3-carboxylic acid (CID 21346977) is (3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(1,3-oxazol-2-yl)prop-2-ynyl]piperidine-3-carboxylic acid.

What is the SMILES notation for (3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(1,3-oxazol-2-yl)prop-2-ynyl]piperidine-3-carboxylic acid?

The canonical SMILES for (3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(1,3-oxazol-2-yl)prop-2-ynyl]piperidine-3-carboxylic acid is COc1ccc2nccc([C@H](F)CC[C@@H]3CCN(CC#Cc4ncco4)C[C@@H]3C(=O)O)c2c1.

What is the InChIKey of (3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(1,3-oxazol-2-yl)prop-2-ynyl]piperidine-3-carboxylic acid?

The InChIKey is HBFIHEMQPKBHRI-VOQZNFBZSA-N. The full InChI is InChI=1S/C25H26FN3O4/c1-32-18-5-7-23-20(15-18)19(8-10-27-23)22(26)6-4-17-9-13-29(16-21(17)25(30)31)12-2-3-24-28-11-14-33-24/h5,7-8,10-11,14-15,17,21-22H,4,6,9,12-13,16H2,1H3,(H,30,31)/t17-,21+,22-/m1/s1.

What are the key properties of (3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(1,3-oxazol-2-yl)prop-2-ynyl]piperidine-3-carboxylic acid?

(3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(1,3-oxazol-2-yl)prop-2-ynyl]piperidine-3-carboxylic acid has a molecular weight of 451.50 g/mol, XLogP of 4.10, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(1,3-oxazol-2-yl)prop-2-ynyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 21346977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).