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

C22H16N4O3 — CID 52915523

IUPAC2-(2-hydroxyethyl)-6-(4-phenyltriazol-1-yl)benzo[de]isoquinoline-1,3-dione
SMILESO=C1c2cccc3c(-n4cc(-c5ccccc5)nn4)ccc(c23)C(=O)N1CCO
InChIInChI=1S/C22H16N4O3/c27-12-11-25-21(28)16-8-4-7-15-19(10-9-17(20(15)16)22(25)29)26-13-18(23-24-26)14-5-2-1-3-6-14/h1-10,13,27H,11-12H2
InChIKeyYMNHPFAIYRQEJR-UHFFFAOYSA-N
MW384.40 g/mol
LogP2.68
Rot. Bonds4

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

2-(2-hydroxyethyl)-6-(4-phenyltriazol-1-yl)benzo[de]isoquinoline-1,3-dione (PubChem CID 52915523) has the molecular formula C22H16N4O3 and a molecular weight of 384.40 g/mol. Its IUPAC name is 2-(2-hydroxyethyl)-6-(4-phenyltriazol-1-yl)benzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-(2-hydroxyethyl)-6-(4-phenyltriazol-1-yl)benzo[de]isoquinoline-1,3-dione
PubChem CID52915523
Molecular FormulaC22H16N4O3
Molecular Weight384.40 g/mol
Exact Mass384.12
IUPAC Name2-(2-hydroxyethyl)-6-(4-phenyltriazol-1-yl)benzo[de]isoquinoline-1,3-dione
SMILESO=C1c2cccc3c(-n4cc(-c5ccccc5)nn4)ccc(c23)C(=O)N1CCO
InChIInChI=1S/C22H16N4O3/c27-12-11-25-21(28)16-8-4-7-15-19(10-9-17(20(15)16)22(25)29)26-13-18(23-24-26)14-5-2-1-3-6-14/h1-10,13,27H,11-12H2
InChIKeyYMNHPFAIYRQEJR-UHFFFAOYSA-N
XLogP2.68
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.40
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-Amino-2-(1,3-dimethylpyrazol-4-yl)benzo[de]isoquinoline-1,3-dione
CID 910931
2-[2-(Dimethylamino)ethyl]-6-(4-phenyltriazol-1-yl)benzo[de]isoquinoline-1,3-dione
CID 52915403
6-(4-Phenyltriazol-1-yl)-2-(2-piperazin-1-ylethyl)benzo[de]isoquinoline-1,3-dione
CID 52915524
3-[3-(Dimethylamino)propyl]-11-methyl-3,11,12,13-tetrazatetracyclo[7.6.1.05,16.010,14]hexadeca-1(15),5,7,9(16),10(14),12-hexaene-2,4-dione
CID 56966154
3,11-Bis[3-(dimethylamino)propyl]-3,11,12,13-tetrazatetracyclo[7.6.1.05,16.010,14]hexadeca-1(15),5,7,9(16),10(14),12-hexaene-2,4-dione
CID 56966155
11-[2-(Dimethylamino)ethyl]-3-[3-(dimethylamino)propyl]-3,11,12,13-tetrazatetracyclo[7.6.1.05,16.010,14]hexadeca-1(15),5,7,9(16),10(14),12-hexaene-2,4-dione
CID 56966156
3-[2-(Dimethylamino)ethyl]-11-[3-(dimethylamino)propyl]-3,11,12,13-tetrazatetracyclo[7.6.1.05,16.010,14]hexadeca-1(15),5,7,9(16),10(14),12-hexaene-2,4-dione
CID 56966227
3,11-Bis[2-(dimethylamino)ethyl]-3,11,12,13-tetrazatetracyclo[7.6.1.05,16.010,14]hexadeca-1(15),5,7,9(16),10(14),12-hexaene-2,4-dione
CID 56966228
3-[2-(Dimethylamino)ethyl]-11-methyl-3,11,12,13-tetrazatetracyclo[7.6.1.05,16.010,14]hexadeca-1(15),5,7,9(16),10(14),12-hexaene-2,4-dione
CID 56966306
11-Butyl-3-[3-(dimethylamino)propyl]-3,11,12,13-tetrazatetracyclo[7.6.1.05,16.010,14]hexadeca-1(15),5,7,9(16),10(14),12-hexaene-2,4-dione
CID 56966152
2-[2-(Diethylamino)ethyl]-6-(4-phenyltriazol-1-yl)benzo[de]isoquinoline-1,3-dione
CID 52915404
2-Butyl-6-(4-phenyltriazol-1-yl)benzo[de]isoquinoline-1,3-dione
CID 52915405

Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxyethyl)-6-(4-phenyltriazol-1-yl)benzo[de]isoquinoline-1,3-dione?
The IUPAC name of 2-(2-hydroxyethyl)-6-(4-phenyltriazol-1-yl)benzo[de]isoquinoline-1,3-dione (CID 52915523) is 2-(2-hydroxyethyl)-6-(4-phenyltriazol-1-yl)benzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 2-(2-hydroxyethyl)-6-(4-phenyltriazol-1-yl)benzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 2-(2-hydroxyethyl)-6-(4-phenyltriazol-1-yl)benzo[de]isoquinoline-1,3-dione is O=C1c2cccc3c(-n4cc(-c5ccccc5)nn4)ccc(c23)C(=O)N1CCO.
What is the InChIKey of 2-(2-hydroxyethyl)-6-(4-phenyltriazol-1-yl)benzo[de]isoquinoline-1,3-dione?
The InChIKey is YMNHPFAIYRQEJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N4O3/c27-12-11-25-21(28)16-8-4-7-15-19(10-9-17(20(15)16)22(25)29)26-13-18(23-24-26)14-5-2-1-3-6-14/h1-10,13,27H,11-12H2.
What are the key properties of 2-(2-hydroxyethyl)-6-(4-phenyltriazol-1-yl)benzo[de]isoquinoline-1,3-dione?
2-(2-hydroxyethyl)-6-(4-phenyltriazol-1-yl)benzo[de]isoquinoline-1,3-dione has a molecular weight of 384.40 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxyethyl)-6-(4-phenyltriazol-1-yl)benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 52915523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).