3-(1,3-benzodioxol-5-yl)-1-[3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]prop-2-en-1-one;oxalic acid

C24H26N2O7 — CID 70237674

IUPAC3-(1,3-benzodioxol-5-yl)-1-[3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]prop-2-en-1-one;oxalic acid
SMILESCN(C)CC1Cc2ccccc2N(C(=O)C=Cc2ccc3c(c2)OCO3)C1.O=C(O)C(=O)O
InChIInChI=1S/C22H24N2O3.C2H2O4/c1-23(2)13-17-11-18-5-3-4-6-19(18)24(14-17)22(25)10-8-16-7-9-20-21(12-16)27-15-26-20;3-1(4)2(5)6/h3-10,12,17H,11,13-15H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyHSATXBZREUASOO-UHFFFAOYSA-N
MW454.48 g/mol
LogP2.35
Rot. Bonds4

About 3-(1,3-benzodioxol-5-yl)-1-[3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]prop-2-en-1-one;oxalic acid

3-(1,3-benzodioxol-5-yl)-1-[3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]prop-2-en-1-one;oxalic acid (PubChem CID 70237674) has the molecular formula C24H26N2O7 and a molecular weight of 454.48 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-1-[3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]prop-2-en-1-one;oxalic acid.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-1-[3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]prop-2-en-1-one;oxalic acid
PubChem CID70237674
Molecular FormulaC24H26N2O7
Molecular Weight454.48 g/mol
Exact Mass454.17
IUPAC Name3-(1,3-benzodioxol-5-yl)-1-[3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]prop-2-en-1-one;oxalic acid
SMILESCN(C)CC1Cc2ccccc2N(C(=O)C=Cc2ccc3c(c2)OCO3)C1.O=C(O)C(=O)O
InChIInChI=1S/C22H24N2O3.C2H2O4/c1-23(2)13-17-11-18-5-3-4-6-19(18)24(14-17)22(25)10-8-16-7-9-20-21(12-16)27-15-26-20;3-1(4)2(5)6/h3-10,12,17H,11,13-15H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyHSATXBZREUASOO-UHFFFAOYSA-N
XLogP2.35
TPSA116.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.48
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-(1,3-benzodioxol-5-yl)-1-[3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]prop-2-en-1-one;oxalic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-3-pyridin-3-ylprop-2-en-1-one;oxalic acid
CID 160858708
(E)-3-(1,3-benzodioxol-5-yl)-1-[(2S,5S)-4-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one
CID 29056887
(Z)-4-(1,3-benzodioxol-5-yl)but-3-en-2-one
CID 5385558
(E)-3-(1,3-benzodioxol-5-yl)-1-(4-methyl-2-phenylpiperazin-1-yl)prop-2-en-1-one
CID 51266674
(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(3,4-dihydro-2H-quinolin-1-yl)prop-2-en-1-one
CID 8852103
3-(1,3-benzodioxol-5-yl)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 76991236
[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 3875644
(E)-3-(1,3-benzodioxol-5-yl)-1-(4-hydroxy-3-methylpiperidin-1-yl)prop-2-en-1-one
CID 114679815
3-(1,3-benzodioxol-5-yl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one
CID 883195
1-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-3-(2,2-dimethylpropanoyl)imidazolidin-2-one
CID 162646610
(E)-1-[(3R)-3-aminopiperidin-1-yl]-3-(1,3-benzodioxol-5-yl)prop-2-en-1-one
CID 102978534
3-(1,3-benzodioxol-5-yl)-1-(2-benzylimino-1,3-thiazolidin-3-yl)prop-2-en-1-one
CID 4281389

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-1-[3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]prop-2-en-1-one;oxalic acid?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-1-[3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]prop-2-en-1-one;oxalic acid (CID 70237674) is 3-(1,3-benzodioxol-5-yl)-1-[3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]prop-2-en-1-one;oxalic acid.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-1-[3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]prop-2-en-1-one;oxalic acid?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-1-[3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]prop-2-en-1-one;oxalic acid is CN(C)CC1Cc2ccccc2N(C(=O)C=Cc2ccc3c(c2)OCO3)C1.O=C(O)C(=O)O.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-1-[3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]prop-2-en-1-one;oxalic acid?
The InChIKey is HSATXBZREUASOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O3.C2H2O4/c1-23(2)13-17-11-18-5-3-4-6-19(18)24(14-17)22(25)10-8-16-7-9-20-21(12-16)27-15-26-20;3-1(4)2(5)6/h3-10,12,17H,11,13-15H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of 3-(1,3-benzodioxol-5-yl)-1-[3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]prop-2-en-1-one;oxalic acid?
3-(1,3-benzodioxol-5-yl)-1-[3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]prop-2-en-1-one;oxalic acid has a molecular weight of 454.48 g/mol, XLogP of 2.35, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-1-[3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]prop-2-en-1-one;oxalic acid is sourced from PubChem (CID 70237674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).