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

C23H24N2O5 — CID 666861

IUPAC2-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]isoindole-1,3-dione
SMILESCOc1cc2c(cc1OC)CN(C(=O)CCCN1C(=O)c3ccccc3C1=O)CC2
InChIInChI=1S/C23H24N2O5/c1-29-19-12-15-9-11-24(14-16(15)13-20(19)30-2)21(26)8-5-10-25-22(27)17-6-3-4-7-18(17)23(25)28/h3-4,6-7,12-13H,5,8-11,14H2,1-2H3
InChIKeyUYDZLFGYQNXETG-UHFFFAOYSA-N
MW408.45 g/mol
LogP2.66
Rot. Bonds6

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

2-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]isoindole-1,3-dione (PubChem CID 666861) has the molecular formula C23H24N2O5 and a molecular weight of 408.45 g/mol. Its IUPAC name is 2-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]isoindole-1,3-dione
PubChem CID666861
Molecular FormulaC23H24N2O5
Molecular Weight408.45 g/mol
Exact Mass408.17
IUPAC Name2-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]isoindole-1,3-dione
SMILESCOc1cc2c(cc1OC)CN(C(=O)CCCN1C(=O)c3ccccc3C1=O)CC2
InChIInChI=1S/C23H24N2O5/c1-29-19-12-15-9-11-24(14-16(15)13-20(19)30-2)21(26)8-5-10-25-22(27)17-6-3-4-7-18(17)23(25)28/h3-4,6-7,12-13H,5,8-11,14H2,1-2H3
InChIKeyUYDZLFGYQNXETG-UHFFFAOYSA-N
XLogP2.66
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.45
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Related Compounds

Oxyberberine
CID 11066
N-Methylcorydaldine
CID 303906
Cdc-801
CID 9844338
2-(4-Methoxy-benzyl)-4H-isoquinoline-1,3-dione
CID 1475552
N-(4-methoxybenzyl)phthalimide
CID 519849
Benzo[1,3]dioxol-5-yl-(4-benzyl-piperidin-1-yl)-methanone
CID 669592
8-Oxopalmatine
CID 10926678
Piperazine, 1-benzoyl-4-piperonyl-
CID 201764
1H-Isoindole-1,3(2H)-dione, 5,5'-oxybis[2-methyl-
CID 119652
(S)-2-Amino-4-(6,7-dimethoxy-3,4-dihydroisoquinolin-2(1H)-YL)-1-(isoindolin-2-YL)butane-1,4-dione
CID 23646033
5-(2-Methoxyphenoxy)-2-(oxolan-2-ylmethyl)isoindole-1,3-dione
CID 4988615
(4Z)-4-[(3,4-dimethoxyphenyl)methylidene]isoquinoline-1,3-dione
CID 5467321

Frequently Asked Questions

What is the IUPAC name of 2-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]isoindole-1,3-dione?
The IUPAC name of 2-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]isoindole-1,3-dione (CID 666861) is 2-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]isoindole-1,3-dione?
The canonical SMILES for 2-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]isoindole-1,3-dione is COc1cc2c(cc1OC)CN(C(=O)CCCN1C(=O)c3ccccc3C1=O)CC2.
What is the InChIKey of 2-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]isoindole-1,3-dione?
The InChIKey is UYDZLFGYQNXETG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O5/c1-29-19-12-15-9-11-24(14-16(15)13-20(19)30-2)21(26)8-5-10-25-22(27)17-6-3-4-7-18(17)23(25)28/h3-4,6-7,12-13H,5,8-11,14H2,1-2H3.
What are the key properties of 2-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]isoindole-1,3-dione?
2-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]isoindole-1,3-dione has a molecular weight of 408.45 g/mol, XLogP of 2.66, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]isoindole-1,3-dione is sourced from PubChem (CID 666861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).