4-[(3R)-3-[3-(dimethylamino)-6-methoxyquinolin-4-yl]-3-hydroxypropyl]-1-[3-(3,4,5-trifluorophenyl)prop-2-ynyl]piperidine-4-carboxylic acid

C30H32F3N3O4 — CID 20797807

About 4-[(3R)-3-[3-(dimethylamino)-6-methoxyquinolin-4-yl]-3-hydroxypropyl]-1-[3-(3,4,5-trifluorophenyl)prop-2-ynyl]piperidine-4-carboxylic acid

4-[(3R)-3-[3-(dimethylamino)-6-methoxyquinolin-4-yl]-3-hydroxypropyl]-1-[3-(3,4,5-trifluorophenyl)prop-2-ynyl]piperidine-4-carboxylic acid (PubChem CID 20797807) has the molecular formula C30H32F3N3O4 and a molecular weight of 555.60 g/mol. Its IUPAC name is 4-[(3R)-3-[3-(dimethylamino)-6-methoxyquinolin-4-yl]-3-hydroxypropyl]-1-[3-(3,4,5-trifluorophenyl)prop-2-ynyl]piperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 4-[(3R)-3-[3-(dimethylamino)-6-methoxyquinolin-4-yl]-3-hydroxypropyl]-1-[3-(3,4,5-trifluorophenyl)prop-2-ynyl]piperidine-4-carboxylic acid
• PubChem CID: 20797807
• Molecular Formula: C30H32F3N3O4
• Molecular Weight: 555.60 g/mol
• Exact Mass: 555.23
• IUPAC Name: 4-[(3R)-3-[3-(dimethylamino)-6-methoxyquinolin-4-yl]-3-hydroxypropyl]-1-[3-(3,4,5-trifluorophenyl)prop-2-ynyl]piperidine-4-carboxylic acid
• SMILES: COc1ccc2ncc(N(C)C)c([C@H](O)CCC3(C(=O)O)CCN(CC#Cc4cc(F)c(F)c(F)c4)CC3)c2c1
• InChI: InChI=1S/C30H32F3N3O4/c1-35(2)25-18-34-24-7-6-20(40-3)17-21(24)27(25)26(37)8-9-30(29(38)39)10-13-36(14-11-30)12-4-5-19-15-22(31)28(33)23(32)16-19/h6-7,15-18,26,37H,8-14H2,1-3H3,(H,38,39)/t26-/m1/s1
• InChIKey: WZKNQXCLAWBIQI-AREMUKBSSA-N
• XLogP: 4.76
• TPSA: 86.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.60
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-3-[3-(dimethylamino)-6-methoxyquinolin-4-yl]-3-hydroxypropyl]-1-[3-(3,4,5-trifluorophenyl)prop-2-ynyl]piperidine-4-carboxylic acid?

The IUPAC name of 4-[(3R)-3-[3-(dimethylamino)-6-methoxyquinolin-4-yl]-3-hydroxypropyl]-1-[3-(3,4,5-trifluorophenyl)prop-2-ynyl]piperidine-4-carboxylic acid (CID 20797807) is 4-[(3R)-3-[3-(dimethylamino)-6-methoxyquinolin-4-yl]-3-hydroxypropyl]-1-[3-(3,4,5-trifluorophenyl)prop-2-ynyl]piperidine-4-carboxylic acid.

What is the SMILES notation for 4-[(3R)-3-[3-(dimethylamino)-6-methoxyquinolin-4-yl]-3-hydroxypropyl]-1-[3-(3,4,5-trifluorophenyl)prop-2-ynyl]piperidine-4-carboxylic acid?

The canonical SMILES for 4-[(3R)-3-[3-(dimethylamino)-6-methoxyquinolin-4-yl]-3-hydroxypropyl]-1-[3-(3,4,5-trifluorophenyl)prop-2-ynyl]piperidine-4-carboxylic acid is COc1ccc2ncc(N(C)C)c([C@H](O)CCC3(C(=O)O)CCN(CC#Cc4cc(F)c(F)c(F)c4)CC3)c2c1.

What is the InChIKey of 4-[(3R)-3-[3-(dimethylamino)-6-methoxyquinolin-4-yl]-3-hydroxypropyl]-1-[3-(3,4,5-trifluorophenyl)prop-2-ynyl]piperidine-4-carboxylic acid?

The InChIKey is WZKNQXCLAWBIQI-AREMUKBSSA-N. The full InChI is InChI=1S/C30H32F3N3O4/c1-35(2)25-18-34-24-7-6-20(40-3)17-21(24)27(25)26(37)8-9-30(29(38)39)10-13-36(14-11-30)12-4-5-19-15-22(31)28(33)23(32)16-19/h6-7,15-18,26,37H,8-14H2,1-3H3,(H,38,39)/t26-/m1/s1.

What are the key properties of 4-[(3R)-3-[3-(dimethylamino)-6-methoxyquinolin-4-yl]-3-hydroxypropyl]-1-[3-(3,4,5-trifluorophenyl)prop-2-ynyl]piperidine-4-carboxylic acid?

4-[(3R)-3-[3-(dimethylamino)-6-methoxyquinolin-4-yl]-3-hydroxypropyl]-1-[3-(3,4,5-trifluorophenyl)prop-2-ynyl]piperidine-4-carboxylic acid has a molecular weight of 555.60 g/mol, XLogP of 4.76, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3R)-3-[3-(dimethylamino)-6-methoxyquinolin-4-yl]-3-hydroxypropyl]-1-[3-(3,4,5-trifluorophenyl)prop-2-ynyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 20797807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).