1-[[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]-3-phenylpropan-2-ol;oxalic acid

C28H35N3O7 — CID 44535106

IUPAC1-[[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]-3-phenylpropan-2-ol;oxalic acid
SMILESCOc1ccc2nccc([C@@H](O)CN3CCC(NCC(O)Cc4ccccc4)CC3)c2c1.O=C(O)C(=O)O
InChIInChI=1S/C26H33N3O3.C2H2O4/c1-32-22-7-8-25-24(16-22)23(9-12-27-25)26(31)18-29-13-10-20(11-14-29)28-17-21(30)15-19-5-3-2-4-6-19;3-1(4)2(5)6/h2-9,12,16,20-21,26,28,30-31H,10-11,13-15,17-18H2,1H3;(H,3,4)(H,5,6)/t21?,26-;/m0./s1
InChIKeyJOVZVZCKCVMEHD-CMNLWRAASA-N
MW525.60 g/mol
LogP2.09
Rot. Bonds9

About 1-[[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]-3-phenylpropan-2-ol;oxalic acid

1-[[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]-3-phenylpropan-2-ol;oxalic acid (PubChem CID 44535106) has the molecular formula C28H35N3O7 and a molecular weight of 525.60 g/mol. Its IUPAC name is 1-[[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]-3-phenylpropan-2-ol;oxalic acid.

Molecular Properties

Compound Name1-[[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]-3-phenylpropan-2-ol;oxalic acid
PubChem CID44535106
Molecular FormulaC28H35N3O7
Molecular Weight525.60 g/mol
Exact Mass525.25
IUPAC Name1-[[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]-3-phenylpropan-2-ol;oxalic acid
SMILESCOc1ccc2nccc([C@@H](O)CN3CCC(NCC(O)Cc4ccccc4)CC3)c2c1.O=C(O)C(=O)O
InChIInChI=1S/C26H33N3O3.C2H2O4/c1-32-22-7-8-25-24(16-22)23(9-12-27-25)26(31)18-29-13-10-20(11-14-29)28-17-21(30)15-19-5-3-2-4-6-19;3-1(4)2(5)6/h2-9,12,16,20-21,26,28,30-31H,10-11,13-15,17-18H2,1H3;(H,3,4)(H,5,6)/t21?,26-;/m0./s1
InChIKeyJOVZVZCKCVMEHD-CMNLWRAASA-N
XLogP2.09
TPSA152.45 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.60
LogP ≤ 52.09
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

Quinine
CID 3034034
Quinidine
CID 441074
Hydroquinidine
CID 91503
Quinine Hydrochloride
CID 91558
Quinine Sulfate
CID 16051948
Quinidine sulfate anhydrous
CID 441326
Quinine sulfate dihydrate
CID 16211610
(-)-Dihydroquinine
CID 121515
Cinchonan-9-ol, 6'-methoxy-, (8alpha,9R)-
CID 1065
Quinine Bisulfate
CID 11949689
Quinidine Gluconate
CID 94328
Hydroquinidine hydrochloride
CID 16211709

Frequently Asked Questions

What is the IUPAC name of 1-[[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]-3-phenylpropan-2-ol;oxalic acid?
The IUPAC name of 1-[[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]-3-phenylpropan-2-ol;oxalic acid (CID 44535106) is 1-[[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]-3-phenylpropan-2-ol;oxalic acid.
What is the SMILES notation for 1-[[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]-3-phenylpropan-2-ol;oxalic acid?
The canonical SMILES for 1-[[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]-3-phenylpropan-2-ol;oxalic acid is COc1ccc2nccc([C@@H](O)CN3CCC(NCC(O)Cc4ccccc4)CC3)c2c1.O=C(O)C(=O)O.
What is the InChIKey of 1-[[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]-3-phenylpropan-2-ol;oxalic acid?
The InChIKey is JOVZVZCKCVMEHD-CMNLWRAASA-N. The full InChI is InChI=1S/C26H33N3O3.C2H2O4/c1-32-22-7-8-25-24(16-22)23(9-12-27-25)26(31)18-29-13-10-20(11-14-29)28-17-21(30)15-19-5-3-2-4-6-19;3-1(4)2(5)6/h2-9,12,16,20-21,26,28,30-31H,10-11,13-15,17-18H2,1H3;(H,3,4)(H,5,6)/t21?,26-;/m0./s1.
What are the key properties of 1-[[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]-3-phenylpropan-2-ol;oxalic acid?
1-[[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]-3-phenylpropan-2-ol;oxalic acid has a molecular weight of 525.60 g/mol, XLogP of 2.09, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]-3-phenylpropan-2-ol;oxalic acid is sourced from PubChem (CID 44535106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).