(1R)-2-[4-[2-(2-fluoro-6-methylphenoxy)ethylamino]piperidin-1-yl]-1-(6-methoxyquinolin-4-yl)ethanol;oxalic acid

C28H34FN3O7 — CID 44535034

IUPAC(1R)-2-[4-[2-(2-fluoro-6-methylphenoxy)ethylamino]piperidin-1-yl]-1-(6-methoxyquinolin-4-yl)ethanol;oxalic acid
SMILESCOc1ccc2nccc([C@@H](O)CN3CCC(NCCOc4c(C)cccc4F)CC3)c2c1.O=C(O)C(=O)O
InChIInChI=1S/C26H32FN3O3.C2H2O4/c1-18-4-3-5-23(27)26(18)33-15-12-28-19-9-13-30(14-10-19)17-25(31)21-8-11-29-24-7-6-20(32-2)16-22(21)24;3-1(4)2(5)6/h3-8,11,16,19,25,28,31H,9-10,12-15,17H2,1-2H3;(H,3,4)(H,5,6)/t25-;/m0./s1
InChIKeyQQFPCDXKODKGHC-UQIIZPHYSA-N
MW543.59 g/mol
LogP3.01
Rot. Bonds9

About (1R)-2-[4-[2-(2-fluoro-6-methylphenoxy)ethylamino]piperidin-1-yl]-1-(6-methoxyquinolin-4-yl)ethanol;oxalic acid

(1R)-2-[4-[2-(2-fluoro-6-methylphenoxy)ethylamino]piperidin-1-yl]-1-(6-methoxyquinolin-4-yl)ethanol;oxalic acid (PubChem CID 44535034) has the molecular formula C28H34FN3O7 and a molecular weight of 543.59 g/mol. Its IUPAC name is (1R)-2-[4-[2-(2-fluoro-6-methylphenoxy)ethylamino]piperidin-1-yl]-1-(6-methoxyquinolin-4-yl)ethanol;oxalic acid.

Molecular Properties

Compound Name(1R)-2-[4-[2-(2-fluoro-6-methylphenoxy)ethylamino]piperidin-1-yl]-1-(6-methoxyquinolin-4-yl)ethanol;oxalic acid
PubChem CID44535034
Molecular FormulaC28H34FN3O7
Molecular Weight543.59 g/mol
Exact Mass543.24
IUPAC Name(1R)-2-[4-[2-(2-fluoro-6-methylphenoxy)ethylamino]piperidin-1-yl]-1-(6-methoxyquinolin-4-yl)ethanol;oxalic acid
SMILESCOc1ccc2nccc([C@@H](O)CN3CCC(NCCOc4c(C)cccc4F)CC3)c2c1.O=C(O)C(=O)O
InChIInChI=1S/C26H32FN3O3.C2H2O4/c1-18-4-3-5-23(27)26(18)33-15-12-28-19-9-13-30(14-10-19)17-25(31)21-8-11-29-24-7-6-20(32-2)16-22(21)24;3-1(4)2(5)6/h3-8,11,16,19,25,28,31H,9-10,12-15,17H2,1-2H3;(H,3,4)(H,5,6)/t25-;/m0./s1
InChIKeyQQFPCDXKODKGHC-UQIIZPHYSA-N
XLogP3.01
TPSA141.45 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.59
LogP ≤ 53.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R)-2-[4-[2-(2-fluoro-6-methylphenoxy)ethylamino]piperidin-1-yl]-1-(6-methoxyquinolin-4-yl)ethanol;oxalic acid?
The IUPAC name of (1R)-2-[4-[2-(2-fluoro-6-methylphenoxy)ethylamino]piperidin-1-yl]-1-(6-methoxyquinolin-4-yl)ethanol;oxalic acid (CID 44535034) is (1R)-2-[4-[2-(2-fluoro-6-methylphenoxy)ethylamino]piperidin-1-yl]-1-(6-methoxyquinolin-4-yl)ethanol;oxalic acid.
What is the SMILES notation for (1R)-2-[4-[2-(2-fluoro-6-methylphenoxy)ethylamino]piperidin-1-yl]-1-(6-methoxyquinolin-4-yl)ethanol;oxalic acid?
The canonical SMILES for (1R)-2-[4-[2-(2-fluoro-6-methylphenoxy)ethylamino]piperidin-1-yl]-1-(6-methoxyquinolin-4-yl)ethanol;oxalic acid is COc1ccc2nccc([C@@H](O)CN3CCC(NCCOc4c(C)cccc4F)CC3)c2c1.O=C(O)C(=O)O.
What is the InChIKey of (1R)-2-[4-[2-(2-fluoro-6-methylphenoxy)ethylamino]piperidin-1-yl]-1-(6-methoxyquinolin-4-yl)ethanol;oxalic acid?
The InChIKey is QQFPCDXKODKGHC-UQIIZPHYSA-N. The full InChI is InChI=1S/C26H32FN3O3.C2H2O4/c1-18-4-3-5-23(27)26(18)33-15-12-28-19-9-13-30(14-10-19)17-25(31)21-8-11-29-24-7-6-20(32-2)16-22(21)24;3-1(4)2(5)6/h3-8,11,16,19,25,28,31H,9-10,12-15,17H2,1-2H3;(H,3,4)(H,5,6)/t25-;/m0./s1.
What are the key properties of (1R)-2-[4-[2-(2-fluoro-6-methylphenoxy)ethylamino]piperidin-1-yl]-1-(6-methoxyquinolin-4-yl)ethanol;oxalic acid?
(1R)-2-[4-[2-(2-fluoro-6-methylphenoxy)ethylamino]piperidin-1-yl]-1-(6-methoxyquinolin-4-yl)ethanol;oxalic acid has a molecular weight of 543.59 g/mol, XLogP of 3.01, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-2-[4-[2-(2-fluoro-6-methylphenoxy)ethylamino]piperidin-1-yl]-1-(6-methoxyquinolin-4-yl)ethanol;oxalic acid is sourced from PubChem (CID 44535034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).