2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]isoindole-1,3-dione

C21H20N2O5 — CID 18776691

IUPAC2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]isoindole-1,3-dione
SMILESCOc1cc2c(cc1OC)CN(C(=O)CN1C(=O)c3ccccc3C1=O)CC2
InChIInChI=1S/C21H20N2O5/c1-27-17-9-13-7-8-22(11-14(13)10-18(17)28-2)19(24)12-23-20(25)15-5-3-4-6-16(15)21(23)26/h3-6,9-10H,7-8,11-12H2,1-2H3
InChIKeyWFJGQVLHPSBCRJ-UHFFFAOYSA-N
MW380.40 g/mol
LogP1.88
Rot. Bonds4

About 2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]isoindole-1,3-dione

2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]isoindole-1,3-dione (PubChem CID 18776691) has the molecular formula C21H20N2O5 and a molecular weight of 380.40 g/mol. Its IUPAC name is 2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]isoindole-1,3-dione
PubChem CID18776691
Molecular FormulaC21H20N2O5
Molecular Weight380.40 g/mol
Exact Mass380.14
IUPAC Name2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]isoindole-1,3-dione
SMILESCOc1cc2c(cc1OC)CN(C(=O)CN1C(=O)c3ccccc3C1=O)CC2
InChIInChI=1S/C21H20N2O5/c1-27-17-9-13-7-8-22(11-14(13)10-18(17)28-2)19(24)12-23-20(25)15-5-3-4-6-16(15)21(23)26/h3-6,9-10H,7-8,11-12H2,1-2H3
InChIKeyWFJGQVLHPSBCRJ-UHFFFAOYSA-N
XLogP1.88
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]isoindole-1,3-dione with MolForge

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Related Compounds

3-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]imidazolidine-2,4-dione
CID 110686739
2-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-5-methylisoindole-1,3-dione
CID 27896241
3-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-diazaspiro[4.4]nonane-2,4-dione
CID 9360125
2-(3,4-dihydro-2H-quinolin-1-yl)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 31308382
3-amino-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 11625057
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pentane-1,4-dione
CID 60639059
1-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]quinoxalin-2-one
CID 17425744
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(2-phenylethyl)piperazin-1-yl]ethanone;dihydrochloride
CID 45104052
3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxo-N-phenylpropanamide
CID 108951390
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(2-phenoxyethyl)piperazin-1-yl]ethanone
CID 30986236
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-phenylmethanone
CID 780505
1-(2,3-dihydroindol-1-yl)-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propane-1,3-dione
CID 108951395

Frequently Asked Questions

What is the IUPAC name of 2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]isoindole-1,3-dione?
The IUPAC name of 2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]isoindole-1,3-dione (CID 18776691) is 2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]isoindole-1,3-dione is COc1cc2c(cc1OC)CN(C(=O)CN1C(=O)c3ccccc3C1=O)CC2.
What is the InChIKey of 2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]isoindole-1,3-dione?
The InChIKey is WFJGQVLHPSBCRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O5/c1-27-17-9-13-7-8-22(11-14(13)10-18(17)28-2)19(24)12-23-20(25)15-5-3-4-6-16(15)21(23)26/h3-6,9-10H,7-8,11-12H2,1-2H3.
What are the key properties of 2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]isoindole-1,3-dione?
2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]isoindole-1,3-dione has a molecular weight of 380.40 g/mol, XLogP of 1.88, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]isoindole-1,3-dione is sourced from PubChem (CID 18776691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).