(1R)-2-[4-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)piperidin-1-yl]-1-(6-methoxyquinolin-4-yl)ethanol;oxalic acid

C28H33N3O8 — CID 44535156

IUPAC(1R)-2-[4-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)piperidin-1-yl]-1-(6-methoxyquinolin-4-yl)ethanol;oxalic acid
SMILESCOc1ccc2nccc([C@@H](O)CN3CCC(NCC4COc5ccccc5O4)CC3)c2c1.O=C(O)C(=O)O
InChIInChI=1S/C26H31N3O4.C2H2O4/c1-31-19-6-7-23-22(14-19)21(8-11-27-23)24(30)16-29-12-9-18(10-13-29)28-15-20-17-32-25-4-2-3-5-26(25)33-20;3-1(4)2(5)6/h2-8,11,14,18,20,24,28,30H,9-10,12-13,15-17H2,1H3;(H,3,4)(H,5,6)/t20?,24-;/m0./s1
InChIKeyLTLDLORUPQPBFG-ZAXUKBGBSA-N
MW539.59 g/mol
LogP2.33
Rot. Bonds7

About (1R)-2-[4-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)piperidin-1-yl]-1-(6-methoxyquinolin-4-yl)ethanol;oxalic acid

(1R)-2-[4-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)piperidin-1-yl]-1-(6-methoxyquinolin-4-yl)ethanol;oxalic acid (PubChem CID 44535156) has the molecular formula C28H33N3O8 and a molecular weight of 539.59 g/mol. Its IUPAC name is (1R)-2-[4-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)piperidin-1-yl]-1-(6-methoxyquinolin-4-yl)ethanol;oxalic acid.

Molecular Properties

Compound Name(1R)-2-[4-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)piperidin-1-yl]-1-(6-methoxyquinolin-4-yl)ethanol;oxalic acid
PubChem CID44535156
Molecular FormulaC28H33N3O8
Molecular Weight539.59 g/mol
Exact Mass539.23
IUPAC Name(1R)-2-[4-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)piperidin-1-yl]-1-(6-methoxyquinolin-4-yl)ethanol;oxalic acid
SMILESCOc1ccc2nccc([C@@H](O)CN3CCC(NCC4COc5ccccc5O4)CC3)c2c1.O=C(O)C(=O)O
InChIInChI=1S/C26H31N3O4.C2H2O4/c1-31-19-6-7-23-22(14-19)21(8-11-27-23)24(30)16-29-12-9-18(10-13-29)28-15-20-17-32-25-4-2-3-5-26(25)33-20;3-1(4)2(5)6/h2-8,11,14,18,20,24,28,30H,9-10,12-13,15-17H2,1H3;(H,3,4)(H,5,6)/t20?,24-;/m0./s1
InChIKeyLTLDLORUPQPBFG-ZAXUKBGBSA-N
XLogP2.33
TPSA150.68 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.59
LogP ≤ 52.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R)-2-[4-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)piperidin-1-yl]-1-(6-methoxyquinolin-4-yl)ethanol;oxalic acid?
The IUPAC name of (1R)-2-[4-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)piperidin-1-yl]-1-(6-methoxyquinolin-4-yl)ethanol;oxalic acid (CID 44535156) is (1R)-2-[4-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)piperidin-1-yl]-1-(6-methoxyquinolin-4-yl)ethanol;oxalic acid.
What is the SMILES notation for (1R)-2-[4-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)piperidin-1-yl]-1-(6-methoxyquinolin-4-yl)ethanol;oxalic acid?
The canonical SMILES for (1R)-2-[4-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)piperidin-1-yl]-1-(6-methoxyquinolin-4-yl)ethanol;oxalic acid is COc1ccc2nccc([C@@H](O)CN3CCC(NCC4COc5ccccc5O4)CC3)c2c1.O=C(O)C(=O)O.
What is the InChIKey of (1R)-2-[4-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)piperidin-1-yl]-1-(6-methoxyquinolin-4-yl)ethanol;oxalic acid?
The InChIKey is LTLDLORUPQPBFG-ZAXUKBGBSA-N. The full InChI is InChI=1S/C26H31N3O4.C2H2O4/c1-31-19-6-7-23-22(14-19)21(8-11-27-23)24(30)16-29-12-9-18(10-13-29)28-15-20-17-32-25-4-2-3-5-26(25)33-20;3-1(4)2(5)6/h2-8,11,14,18,20,24,28,30H,9-10,12-13,15-17H2,1H3;(H,3,4)(H,5,6)/t20?,24-;/m0./s1.
What are the key properties of (1R)-2-[4-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)piperidin-1-yl]-1-(6-methoxyquinolin-4-yl)ethanol;oxalic acid?
(1R)-2-[4-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)piperidin-1-yl]-1-(6-methoxyquinolin-4-yl)ethanol;oxalic acid has a molecular weight of 539.59 g/mol, XLogP of 2.33, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-2-[4-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)piperidin-1-yl]-1-(6-methoxyquinolin-4-yl)ethanol;oxalic acid is sourced from PubChem (CID 44535156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).