2-(1,3-benzodioxol-5-ylmethylamino)-1-(6-methoxy-2,2,4-trimethylquinolin-1-yl)ethanone;oxalic acid

C25H28N2O8 — CID 649478

IUPAC2-(1,3-benzodioxol-5-ylmethylamino)-1-(6-methoxy-2,2,4-trimethylquinolin-1-yl)ethanone;oxalic acid
SMILESCOc1ccc2c(c1)C(C)=CC(C)(C)N2C(=O)CNCc1ccc2c(c1)OCO2.O=C(O)C(=O)O
InChIInChI=1S/C23H26N2O4.C2H2O4/c1-15-11-23(2,3)25(19-7-6-17(27-4)10-18(15)19)22(26)13-24-12-16-5-8-20-21(9-16)29-14-28-20;3-1(4)2(5)6/h5-11,24H,12-14H2,1-4H3;(H,3,4)(H,5,6)
InChIKeyXPVSKLIJMZSDFX-UHFFFAOYSA-N
MW484.51 g/mol
LogP2.90
Rot. Bonds5

About 2-(1,3-benzodioxol-5-ylmethylamino)-1-(6-methoxy-2,2,4-trimethylquinolin-1-yl)ethanone;oxalic acid

2-(1,3-benzodioxol-5-ylmethylamino)-1-(6-methoxy-2,2,4-trimethylquinolin-1-yl)ethanone;oxalic acid (PubChem CID 649478) has the molecular formula C25H28N2O8 and a molecular weight of 484.51 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-ylmethylamino)-1-(6-methoxy-2,2,4-trimethylquinolin-1-yl)ethanone;oxalic acid.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-ylmethylamino)-1-(6-methoxy-2,2,4-trimethylquinolin-1-yl)ethanone;oxalic acid
PubChem CID649478
Molecular FormulaC25H28N2O8
Molecular Weight484.51 g/mol
Exact Mass484.18
IUPAC Name2-(1,3-benzodioxol-5-ylmethylamino)-1-(6-methoxy-2,2,4-trimethylquinolin-1-yl)ethanone;oxalic acid
SMILESCOc1ccc2c(c1)C(C)=CC(C)(C)N2C(=O)CNCc1ccc2c(c1)OCO2.O=C(O)C(=O)O
InChIInChI=1S/C23H26N2O4.C2H2O4/c1-15-11-23(2,3)25(19-7-6-17(27-4)10-18(15)19)22(26)13-24-12-16-5-8-20-21(9-16)29-14-28-20;3-1(4)2(5)6/h5-11,24H,12-14H2,1-4H3;(H,3,4)(H,5,6)
InChIKeyXPVSKLIJMZSDFX-UHFFFAOYSA-N
XLogP2.90
TPSA134.63 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.51
LogP ≤ 52.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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 2-(1,3-benzodioxol-5-ylmethylamino)-1-(6-methoxy-2,2,4-trimethylquinolin-1-yl)ethanone;oxalic acid?
The IUPAC name of 2-(1,3-benzodioxol-5-ylmethylamino)-1-(6-methoxy-2,2,4-trimethylquinolin-1-yl)ethanone;oxalic acid (CID 649478) is 2-(1,3-benzodioxol-5-ylmethylamino)-1-(6-methoxy-2,2,4-trimethylquinolin-1-yl)ethanone;oxalic acid.
What is the SMILES notation for 2-(1,3-benzodioxol-5-ylmethylamino)-1-(6-methoxy-2,2,4-trimethylquinolin-1-yl)ethanone;oxalic acid?
The canonical SMILES for 2-(1,3-benzodioxol-5-ylmethylamino)-1-(6-methoxy-2,2,4-trimethylquinolin-1-yl)ethanone;oxalic acid is COc1ccc2c(c1)C(C)=CC(C)(C)N2C(=O)CNCc1ccc2c(c1)OCO2.O=C(O)C(=O)O.
What is the InChIKey of 2-(1,3-benzodioxol-5-ylmethylamino)-1-(6-methoxy-2,2,4-trimethylquinolin-1-yl)ethanone;oxalic acid?
The InChIKey is XPVSKLIJMZSDFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O4.C2H2O4/c1-15-11-23(2,3)25(19-7-6-17(27-4)10-18(15)19)22(26)13-24-12-16-5-8-20-21(9-16)29-14-28-20;3-1(4)2(5)6/h5-11,24H,12-14H2,1-4H3;(H,3,4)(H,5,6).
What are the key properties of 2-(1,3-benzodioxol-5-ylmethylamino)-1-(6-methoxy-2,2,4-trimethylquinolin-1-yl)ethanone;oxalic acid?
2-(1,3-benzodioxol-5-ylmethylamino)-1-(6-methoxy-2,2,4-trimethylquinolin-1-yl)ethanone;oxalic acid has a molecular weight of 484.51 g/mol, XLogP of 2.90, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-ylmethylamino)-1-(6-methoxy-2,2,4-trimethylquinolin-1-yl)ethanone;oxalic acid is sourced from PubChem (CID 649478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).