(1R)-2-[4-[(3-fluoro-1H-indol-2-yl)methylamino]piperidin-1-yl]-1-(6-methoxyquinolin-4-yl)ethanol;oxalic acid

C28H31FN4O6 — CID 44535578

About (1R)-2-[4-[(3-fluoro-1H-indol-2-yl)methylamino]piperidin-1-yl]-1-(6-methoxyquinolin-4-yl)ethanol;oxalic acid

(1R)-2-[4-[(3-fluoro-1H-indol-2-yl)methylamino]piperidin-1-yl]-1-(6-methoxyquinolin-4-yl)ethanol;oxalic acid (PubChem CID 44535578) has the molecular formula C28H31FN4O6 and a molecular weight of 538.58 g/mol. Its IUPAC name is (1R)-2-[4-[(3-fluoro-1H-indol-2-yl)methylamino]piperidin-1-yl]-1-(6-methoxyquinolin-4-yl)ethanol;oxalic acid.

Molecular Properties

• Compound Name: (1R)-2-[4-[(3-fluoro-1H-indol-2-yl)methylamino]piperidin-1-yl]-1-(6-methoxyquinolin-4-yl)ethanol;oxalic acid
• PubChem CID: 44535578
• Molecular Formula: C28H31FN4O6
• Molecular Weight: 538.58 g/mol
• Exact Mass: 538.22
• IUPAC Name: (1R)-2-[4-[(3-fluoro-1H-indol-2-yl)methylamino]piperidin-1-yl]-1-(6-methoxyquinolin-4-yl)ethanol;oxalic acid
• SMILES: COc1ccc2nccc([C@@H](O)CN3CCC(NCc4[nH]c5ccccc5c4F)CC3)c2c1.O=C(O)C(=O)O
• InChI: InChI=1S/C26H29FN4O2.C2H2O4/c1-33-18-6-7-22-21(14-18)19(8-11-28-22)25(32)16-31-12-9-17(10-13-31)29-15-24-26(27)20-4-2-3-5-23(20)30-24;3-1(4)2(5)6/h2-8,11,14,17,25,29-30,32H,9-10,12-13,15-16H2,1H3;(H,3,4)(H,5,6)/t25-;/m0./s1
• InChIKey: KZXLYAPJYSDSCH-UQIIZPHYSA-N
• XLogP: 3.31
• TPSA: 148.01 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.58
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R)-2-[4-[(3-fluoro-1H-indol-2-yl)methylamino]piperidin-1-yl]-1-(6-methoxyquinolin-4-yl)ethanol;oxalic acid?

The IUPAC name of (1R)-2-[4-[(3-fluoro-1H-indol-2-yl)methylamino]piperidin-1-yl]-1-(6-methoxyquinolin-4-yl)ethanol;oxalic acid (CID 44535578) is (1R)-2-[4-[(3-fluoro-1H-indol-2-yl)methylamino]piperidin-1-yl]-1-(6-methoxyquinolin-4-yl)ethanol;oxalic acid.

What is the SMILES notation for (1R)-2-[4-[(3-fluoro-1H-indol-2-yl)methylamino]piperidin-1-yl]-1-(6-methoxyquinolin-4-yl)ethanol;oxalic acid?

The canonical SMILES for (1R)-2-[4-[(3-fluoro-1H-indol-2-yl)methylamino]piperidin-1-yl]-1-(6-methoxyquinolin-4-yl)ethanol;oxalic acid is COc1ccc2nccc([C@@H](O)CN3CCC(NCc4[nH]c5ccccc5c4F)CC3)c2c1.O=C(O)C(=O)O.

What is the InChIKey of (1R)-2-[4-[(3-fluoro-1H-indol-2-yl)methylamino]piperidin-1-yl]-1-(6-methoxyquinolin-4-yl)ethanol;oxalic acid?

The InChIKey is KZXLYAPJYSDSCH-UQIIZPHYSA-N. The full InChI is InChI=1S/C26H29FN4O2.C2H2O4/c1-33-18-6-7-22-21(14-18)19(8-11-28-22)25(32)16-31-12-9-17(10-13-31)29-15-24-26(27)20-4-2-3-5-23(20)30-24;3-1(4)2(5)6/h2-8,11,14,17,25,29-30,32H,9-10,12-13,15-16H2,1H3;(H,3,4)(H,5,6)/t25-;/m0./s1.

What are the key properties of (1R)-2-[4-[(3-fluoro-1H-indol-2-yl)methylamino]piperidin-1-yl]-1-(6-methoxyquinolin-4-yl)ethanol;oxalic acid?

(1R)-2-[4-[(3-fluoro-1H-indol-2-yl)methylamino]piperidin-1-yl]-1-(6-methoxyquinolin-4-yl)ethanol;oxalic acid has a molecular weight of 538.58 g/mol, XLogP of 3.31, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1R)-2-[4-[(3-fluoro-1H-indol-2-yl)methylamino]piperidin-1-yl]-1-(6-methoxyquinolin-4-yl)ethanol;oxalic acid is sourced from PubChem (CID 44535578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).