2-[2-(dimethylamino)ethyl]-6-(4-phenyltriazol-1-yl)benzo[de]isoquinoline-1,3-dione

C24H21N5O2 — CID 52915403

IUPAC2-[2-(dimethylamino)ethyl]-6-(4-phenyltriazol-1-yl)benzo[de]isoquinoline-1,3-dione
SMILESCN(C)CCN1C(=O)c2cccc3c(-n4cc(-c5ccccc5)nn4)ccc(c23)C1=O
InChIInChI=1S/C24H21N5O2/c1-27(2)13-14-28-23(30)18-10-6-9-17-21(12-11-19(22(17)18)24(28)31)29-15-20(25-26-29)16-7-4-3-5-8-16/h3-12,15H,13-14H2,1-2H3
InChIKeyNDNRFMZXWZIXHX-UHFFFAOYSA-N
MW411.47 g/mol
LogP3.25
Rot. Bonds5

About 2-[2-(dimethylamino)ethyl]-6-(4-phenyltriazol-1-yl)benzo[de]isoquinoline-1,3-dione

2-[2-(dimethylamino)ethyl]-6-(4-phenyltriazol-1-yl)benzo[de]isoquinoline-1,3-dione (PubChem CID 52915403) has the molecular formula C24H21N5O2 and a molecular weight of 411.47 g/mol. Its IUPAC name is 2-[2-(dimethylamino)ethyl]-6-(4-phenyltriazol-1-yl)benzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-[2-(dimethylamino)ethyl]-6-(4-phenyltriazol-1-yl)benzo[de]isoquinoline-1,3-dione
PubChem CID52915403
Molecular FormulaC24H21N5O2
Molecular Weight411.47 g/mol
Exact Mass411.17
IUPAC Name2-[2-(dimethylamino)ethyl]-6-(4-phenyltriazol-1-yl)benzo[de]isoquinoline-1,3-dione
SMILESCN(C)CCN1C(=O)c2cccc3c(-n4cc(-c5ccccc5)nn4)ccc(c23)C1=O
InChIInChI=1S/C24H21N5O2/c1-27(2)13-14-28-23(30)18-10-6-9-17-21(12-11-19(22(17)18)24(28)31)29-15-20(25-26-29)16-7-4-3-5-8-16/h3-12,15H,13-14H2,1-2H3
InChIKeyNDNRFMZXWZIXHX-UHFFFAOYSA-N
XLogP3.25
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.47
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[2-(dimethylamino)ethyl]-6-(4-phenyltriazol-1-yl)benzo[de]isoquinoline-1,3-dione?
The IUPAC name of 2-[2-(dimethylamino)ethyl]-6-(4-phenyltriazol-1-yl)benzo[de]isoquinoline-1,3-dione (CID 52915403) is 2-[2-(dimethylamino)ethyl]-6-(4-phenyltriazol-1-yl)benzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 2-[2-(dimethylamino)ethyl]-6-(4-phenyltriazol-1-yl)benzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 2-[2-(dimethylamino)ethyl]-6-(4-phenyltriazol-1-yl)benzo[de]isoquinoline-1,3-dione is CN(C)CCN1C(=O)c2cccc3c(-n4cc(-c5ccccc5)nn4)ccc(c23)C1=O.
What is the InChIKey of 2-[2-(dimethylamino)ethyl]-6-(4-phenyltriazol-1-yl)benzo[de]isoquinoline-1,3-dione?
The InChIKey is NDNRFMZXWZIXHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N5O2/c1-27(2)13-14-28-23(30)18-10-6-9-17-21(12-11-19(22(17)18)24(28)31)29-15-20(25-26-29)16-7-4-3-5-8-16/h3-12,15H,13-14H2,1-2H3.
What are the key properties of 2-[2-(dimethylamino)ethyl]-6-(4-phenyltriazol-1-yl)benzo[de]isoquinoline-1,3-dione?
2-[2-(dimethylamino)ethyl]-6-(4-phenyltriazol-1-yl)benzo[de]isoquinoline-1,3-dione has a molecular weight of 411.47 g/mol, XLogP of 3.25, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(dimethylamino)ethyl]-6-(4-phenyltriazol-1-yl)benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 52915403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).