2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]benzo[de]isoquinoline-1,3-dione

C25H22N2O3 — CID 2891734

IUPAC2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]benzo[de]isoquinoline-1,3-dione
SMILESO=C(CCCN1C(=O)c2cccc3cccc(c23)C1=O)N1CCc2ccccc2C1
InChIInChI=1S/C25H22N2O3/c28-22(26-15-13-17-6-1-2-7-19(17)16-26)12-5-14-27-24(29)20-10-3-8-18-9-4-11-21(23(18)20)25(27)30/h1-4,6-11H,5,12-16H2
InChIKeyOFLUEWCNSWBQMJ-UHFFFAOYSA-N
MW398.46 g/mol
LogP3.80
Rot. Bonds4

About 2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]benzo[de]isoquinoline-1,3-dione

2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]benzo[de]isoquinoline-1,3-dione (PubChem CID 2891734) has the molecular formula C25H22N2O3 and a molecular weight of 398.46 g/mol. Its IUPAC name is 2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]benzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]benzo[de]isoquinoline-1,3-dione
PubChem CID2891734
Molecular FormulaC25H22N2O3
Molecular Weight398.46 g/mol
Exact Mass398.16
IUPAC Name2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]benzo[de]isoquinoline-1,3-dione
SMILESO=C(CCCN1C(=O)c2cccc3cccc(c23)C1=O)N1CCc2ccccc2C1
InChIInChI=1S/C25H22N2O3/c28-22(26-15-13-17-6-1-2-7-19(17)16-26)12-5-14-27-24(29)20-10-3-8-18-9-4-11-21(23(18)20)25(27)30/h1-4,6-11H,5,12-16H2
InChIKeyOFLUEWCNSWBQMJ-UHFFFAOYSA-N
XLogP3.80
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]benzo[de]isoquinoline-1,3-dione?
The IUPAC name of 2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]benzo[de]isoquinoline-1,3-dione (CID 2891734) is 2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]benzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]benzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]benzo[de]isoquinoline-1,3-dione is O=C(CCCN1C(=O)c2cccc3cccc(c23)C1=O)N1CCc2ccccc2C1.
What is the InChIKey of 2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]benzo[de]isoquinoline-1,3-dione?
The InChIKey is OFLUEWCNSWBQMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O3/c28-22(26-15-13-17-6-1-2-7-19(17)16-26)12-5-14-27-24(29)20-10-3-8-18-9-4-11-21(23(18)20)25(27)30/h1-4,6-11H,5,12-16H2.
What are the key properties of 2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]benzo[de]isoquinoline-1,3-dione?
2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]benzo[de]isoquinoline-1,3-dione has a molecular weight of 398.46 g/mol, XLogP of 3.80, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 2891734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).