2-[(6,7-diethoxy-3,4-dihydroisoquinolin-1-yl)methyl]isoindole-1,3-dione

C22H22N2O4 — CID 1046101

IUPAC2-[(6,7-diethoxy-3,4-dihydroisoquinolin-1-yl)methyl]isoindole-1,3-dione
SMILESCCOc1cc2c(cc1OCC)C(CN1C(=O)c3ccccc3C1=O)=NCC2
InChIInChI=1S/C22H22N2O4/c1-3-27-19-11-14-9-10-23-18(17(14)12-20(19)28-4-2)13-24-21(25)15-7-5-6-8-16(15)22(24)26/h5-8,11-12H,3-4,9-10,13H2,1-2H3
InChIKeyHDYYLGGDCYDRRN-UHFFFAOYSA-N
MW378.43 g/mol
LogP3.13
Rot. Bonds6

About 2-[(6,7-diethoxy-3,4-dihydroisoquinolin-1-yl)methyl]isoindole-1,3-dione

2-[(6,7-diethoxy-3,4-dihydroisoquinolin-1-yl)methyl]isoindole-1,3-dione (PubChem CID 1046101) has the molecular formula C22H22N2O4 and a molecular weight of 378.43 g/mol. Its IUPAC name is 2-[(6,7-diethoxy-3,4-dihydroisoquinolin-1-yl)methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(6,7-diethoxy-3,4-dihydroisoquinolin-1-yl)methyl]isoindole-1,3-dione
PubChem CID1046101
Molecular FormulaC22H22N2O4
Molecular Weight378.43 g/mol
Exact Mass378.16
IUPAC Name2-[(6,7-diethoxy-3,4-dihydroisoquinolin-1-yl)methyl]isoindole-1,3-dione
SMILESCCOc1cc2c(cc1OCC)C(CN1C(=O)c3ccccc3C1=O)=NCC2
InChIInChI=1S/C22H22N2O4/c1-3-27-19-11-14-9-10-23-18(17(14)12-20(19)28-4-2)13-24-21(25)15-7-5-6-8-16(15)22(24)26/h5-8,11-12H,3-4,9-10,13H2,1-2H3
InChIKeyHDYYLGGDCYDRRN-UHFFFAOYSA-N
XLogP3.13
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(6,7-diethoxy-3,4-dihydroisoquinolin-1-yl)methyl]isoindole-1,3-dione?
The IUPAC name of 2-[(6,7-diethoxy-3,4-dihydroisoquinolin-1-yl)methyl]isoindole-1,3-dione (CID 1046101) is 2-[(6,7-diethoxy-3,4-dihydroisoquinolin-1-yl)methyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(6,7-diethoxy-3,4-dihydroisoquinolin-1-yl)methyl]isoindole-1,3-dione?
The canonical SMILES for 2-[(6,7-diethoxy-3,4-dihydroisoquinolin-1-yl)methyl]isoindole-1,3-dione is CCOc1cc2c(cc1OCC)C(CN1C(=O)c3ccccc3C1=O)=NCC2.
What is the InChIKey of 2-[(6,7-diethoxy-3,4-dihydroisoquinolin-1-yl)methyl]isoindole-1,3-dione?
The InChIKey is HDYYLGGDCYDRRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O4/c1-3-27-19-11-14-9-10-23-18(17(14)12-20(19)28-4-2)13-24-21(25)15-7-5-6-8-16(15)22(24)26/h5-8,11-12H,3-4,9-10,13H2,1-2H3.
What are the key properties of 2-[(6,7-diethoxy-3,4-dihydroisoquinolin-1-yl)methyl]isoindole-1,3-dione?
2-[(6,7-diethoxy-3,4-dihydroisoquinolin-1-yl)methyl]isoindole-1,3-dione has a molecular weight of 378.43 g/mol, XLogP of 3.13, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6,7-diethoxy-3,4-dihydroisoquinolin-1-yl)methyl]isoindole-1,3-dione is sourced from PubChem (CID 1046101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).