2-(1,3-benzodioxol-5-ylmethyl)-4-[2-(dimethylamino)ethyliminomethyl]-4H-isoquinoline-1,3-dione

C22H23N3O4 — CID 7042190

IUPAC2-(1,3-benzodioxol-5-ylmethyl)-4-[2-(dimethylamino)ethyliminomethyl]-4H-isoquinoline-1,3-dione
SMILESCN(C)CC/N=C/C1C(=O)N(Cc2ccc3c(c2)OCO3)C(=O)c2ccccc21
InChIInChI=1S/C22H23N3O4/c1-24(2)10-9-23-12-18-16-5-3-4-6-17(16)21(26)25(22(18)27)13-15-7-8-19-20(11-15)29-14-28-19/h3-8,11-12,18H,9-10,13-14H2,1-2H3/b23-12+
InChIKeyGZRZHKXGIVDNBU-FSJBWODESA-N
MW393.44 g/mol
LogP2.31
Rot. Bonds6

About 2-(1,3-benzodioxol-5-ylmethyl)-4-[2-(dimethylamino)ethyliminomethyl]-4H-isoquinoline-1,3-dione

2-(1,3-benzodioxol-5-ylmethyl)-4-[2-(dimethylamino)ethyliminomethyl]-4H-isoquinoline-1,3-dione (PubChem CID 7042190) has the molecular formula C22H23N3O4 and a molecular weight of 393.44 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-ylmethyl)-4-[2-(dimethylamino)ethyliminomethyl]-4H-isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-ylmethyl)-4-[2-(dimethylamino)ethyliminomethyl]-4H-isoquinoline-1,3-dione
PubChem CID7042190
Molecular FormulaC22H23N3O4
Molecular Weight393.44 g/mol
Exact Mass393.17
IUPAC Name2-(1,3-benzodioxol-5-ylmethyl)-4-[2-(dimethylamino)ethyliminomethyl]-4H-isoquinoline-1,3-dione
SMILESCN(C)CC/N=C/C1C(=O)N(Cc2ccc3c(c2)OCO3)C(=O)c2ccccc21
InChIInChI=1S/C22H23N3O4/c1-24(2)10-9-23-12-18-16-5-3-4-6-17(16)21(26)25(22(18)27)13-15-7-8-19-20(11-15)29-14-28-19/h3-8,11-12,18H,9-10,13-14H2,1-2H3/b23-12+
InChIKeyGZRZHKXGIVDNBU-FSJBWODESA-N
XLogP2.31
TPSA71.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 2-(1,3-benzodioxol-5-ylmethyl)-4-[2-(dimethylamino)ethyliminomethyl]-4H-isoquinoline-1,3-dione 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

2-(1,3-benzodioxol-5-ylmethyl)-4-[[(1R,2R)-2-methylcyclohexyl]iminomethyl]-4H-isoquinoline-1,3-dione
CID 7777470
2-[[1-(1,3-benzodioxol-5-ylmethyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl]methylideneamino]ethyl-dimethylazanium
CID 7546347
2-(1,3-benzodioxol-5-ylmethyl)benzo[de]isoquinoline-1,3-dione
CID 2853218
2-(1,3-benzodioxol-5-ylmethyl)-3-iminoisoindol-1-one
CID 175547651
(4E)-2-(1,3-benzodioxol-5-ylmethyl)-4-[(5-methylthiophen-2-yl)methylidene]isoquinoline-1,3-dione
CID 6212304
(3aS,7aS)-2-(1,3-benzodioxol-5-ylmethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 51530848
2-(1,3-benzodioxol-5-ylmethyl)-3-(2-methoxyanilino)-3H-isoindol-1-one
CID 20854952
2-[2-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]ethyl]isoindole-1,3-dione
CID 18144813
(2S)-3-(1,3-benzodioxol-5-ylmethyl)-2-(2-prop-2-enoxyphenyl)-1,2-dihydroquinazolin-4-one
CID 9007818
4-(1,3-benzodioxol-5-ylmethyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 5233992
(3R)-1-(1,3-benzodioxol-5-ylmethyl)-3-benzylpyrrolidine-2,5-dione
CID 7343763
(5E)-3-(1,3-benzodioxol-5-ylmethyl)-5-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 87969979

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-ylmethyl)-4-[2-(dimethylamino)ethyliminomethyl]-4H-isoquinoline-1,3-dione?
The IUPAC name of 2-(1,3-benzodioxol-5-ylmethyl)-4-[2-(dimethylamino)ethyliminomethyl]-4H-isoquinoline-1,3-dione (CID 7042190) is 2-(1,3-benzodioxol-5-ylmethyl)-4-[2-(dimethylamino)ethyliminomethyl]-4H-isoquinoline-1,3-dione.
What is the SMILES notation for 2-(1,3-benzodioxol-5-ylmethyl)-4-[2-(dimethylamino)ethyliminomethyl]-4H-isoquinoline-1,3-dione?
The canonical SMILES for 2-(1,3-benzodioxol-5-ylmethyl)-4-[2-(dimethylamino)ethyliminomethyl]-4H-isoquinoline-1,3-dione is CN(C)CC/N=C/C1C(=O)N(Cc2ccc3c(c2)OCO3)C(=O)c2ccccc21.
What is the InChIKey of 2-(1,3-benzodioxol-5-ylmethyl)-4-[2-(dimethylamino)ethyliminomethyl]-4H-isoquinoline-1,3-dione?
The InChIKey is GZRZHKXGIVDNBU-FSJBWODESA-N. The full InChI is InChI=1S/C22H23N3O4/c1-24(2)10-9-23-12-18-16-5-3-4-6-17(16)21(26)25(22(18)27)13-15-7-8-19-20(11-15)29-14-28-19/h3-8,11-12,18H,9-10,13-14H2,1-2H3/b23-12+.
What are the key properties of 2-(1,3-benzodioxol-5-ylmethyl)-4-[2-(dimethylamino)ethyliminomethyl]-4H-isoquinoline-1,3-dione?
2-(1,3-benzodioxol-5-ylmethyl)-4-[2-(dimethylamino)ethyliminomethyl]-4H-isoquinoline-1,3-dione has a molecular weight of 393.44 g/mol, XLogP of 2.31, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-ylmethyl)-4-[2-(dimethylamino)ethyliminomethyl]-4H-isoquinoline-1,3-dione is sourced from PubChem (CID 7042190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).