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

C29H30F3N3O3 — CID 23530874

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

(3R,4R)-4-[(3R)-3-(6-methoxyquinolin-4-yl)-3-(methylamino)propyl]-1-[3-(2,3,5-trifluorophenyl)prop-2-ynyl]piperidine-3-carboxylic acid (PubChem CID 23530874) has the molecular formula C29H30F3N3O3 and a molecular weight of 525.57 g/mol. Its IUPAC name is (3R,4R)-4-[(3R)-3-(6-methoxyquinolin-4-yl)-3-(methylamino)propyl]-1-[3-(2,3,5-trifluorophenyl)prop-2-ynyl]piperidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (3R,4R)-4-[(3R)-3-(6-methoxyquinolin-4-yl)-3-(methylamino)propyl]-1-[3-(2,3,5-trifluorophenyl)prop-2-ynyl]piperidine-3-carboxylic acid
• PubChem CID: 23530874
• Molecular Formula: C29H30F3N3O3
• Molecular Weight: 525.57 g/mol
• Exact Mass: 525.22
• IUPAC Name: (3R,4R)-4-[(3R)-3-(6-methoxyquinolin-4-yl)-3-(methylamino)propyl]-1-[3-(2,3,5-trifluorophenyl)prop-2-ynyl]piperidine-3-carboxylic acid
• SMILES: CN[C@H](CC[C@@H]1CCN(CC#Cc2cc(F)cc(F)c2F)C[C@@H]1C(=O)O)c1ccnc2ccc(OC)cc12
• InChI: InChI=1S/C29H30F3N3O3/c1-33-26(22-9-11-34-27-8-6-21(38-2)16-23(22)27)7-5-18-10-13-35(17-24(18)29(36)37)12-3-4-19-14-20(30)15-25(31)28(19)32/h6,8-9,11,14-16,18,24,26,33H,5,7,10,12-13,17H2,1-2H3,(H,36,37)/t18-,24+,26-/m1/s1
• InChIKey: QINYMRHSRORVCI-VLGQDORFSA-N
• XLogP: 4.78
• TPSA: 74.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.57
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (3R,4R)-4-[(3R)-3-(6-methoxyquinolin-4-yl)-3-(methylamino)propyl]-1-[3-(2,3,5-trifluorophenyl)prop-2-ynyl]piperidine-3-carboxylic acid (CID 23530874) is (3R,4R)-4-[(3R)-3-(6-methoxyquinolin-4-yl)-3-(methylamino)propyl]-1-[3-(2,3,5-trifluorophenyl)prop-2-ynyl]piperidine-3-carboxylic acid.

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

The canonical SMILES for (3R,4R)-4-[(3R)-3-(6-methoxyquinolin-4-yl)-3-(methylamino)propyl]-1-[3-(2,3,5-trifluorophenyl)prop-2-ynyl]piperidine-3-carboxylic acid is CN[C@H](CC[C@@H]1CCN(CC#Cc2cc(F)cc(F)c2F)C[C@@H]1C(=O)O)c1ccnc2ccc(OC)cc12.

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

The InChIKey is QINYMRHSRORVCI-VLGQDORFSA-N. The full InChI is InChI=1S/C29H30F3N3O3/c1-33-26(22-9-11-34-27-8-6-21(38-2)16-23(22)27)7-5-18-10-13-35(17-24(18)29(36)37)12-3-4-19-14-20(30)15-25(31)28(19)32/h6,8-9,11,14-16,18,24,26,33H,5,7,10,12-13,17H2,1-2H3,(H,36,37)/t18-,24+,26-/m1/s1.

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

(3R,4R)-4-[(3R)-3-(6-methoxyquinolin-4-yl)-3-(methylamino)propyl]-1-[3-(2,3,5-trifluorophenyl)prop-2-ynyl]piperidine-3-carboxylic acid has a molecular weight of 525.57 g/mol, XLogP of 4.78, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4R)-4-[(3R)-3-(6-methoxyquinolin-4-yl)-3-(methylamino)propyl]-1-[3-(2,3,5-trifluorophenyl)prop-2-ynyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 23530874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).