5-amino-2-(1,3-dimethyl-2-oxobenzimidazol-5-yl)benzo[de]isoquinoline-1,3-dione

C21H16N4O3 — CID 130471871

IUPAC5-amino-2-(1,3-dimethyl-2-oxobenzimidazol-5-yl)benzo[de]isoquinoline-1,3-dione
SMILESCn1c(=O)n(C)c2cc(N3C(=O)c4cccc5cc(N)cc(c45)C3=O)ccc21
InChIInChI=1S/C21H16N4O3/c1-23-16-7-6-13(10-17(16)24(2)21(23)28)25-19(26)14-5-3-4-11-8-12(22)9-15(18(11)14)20(25)27/h3-10H,22H2,1-2H3
InChIKeyZEFJZQNZCXPXFI-UHFFFAOYSA-N
MW372.38 g/mol
LogP2.41
Rot. Bonds1

About 5-amino-2-(1,3-dimethyl-2-oxobenzimidazol-5-yl)benzo[de]isoquinoline-1,3-dione

5-amino-2-(1,3-dimethyl-2-oxobenzimidazol-5-yl)benzo[de]isoquinoline-1,3-dione (PubChem CID 130471871) has the molecular formula C21H16N4O3 and a molecular weight of 372.38 g/mol. Its IUPAC name is 5-amino-2-(1,3-dimethyl-2-oxobenzimidazol-5-yl)benzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name5-amino-2-(1,3-dimethyl-2-oxobenzimidazol-5-yl)benzo[de]isoquinoline-1,3-dione
PubChem CID130471871
Molecular FormulaC21H16N4O3
Molecular Weight372.38 g/mol
Exact Mass372.12
IUPAC Name5-amino-2-(1,3-dimethyl-2-oxobenzimidazol-5-yl)benzo[de]isoquinoline-1,3-dione
SMILESCn1c(=O)n(C)c2cc(N3C(=O)c4cccc5cc(N)cc(c45)C3=O)ccc21
InChIInChI=1S/C21H16N4O3/c1-23-16-7-6-13(10-17(16)24(2)21(23)28)25-19(26)14-5-3-4-11-8-12(22)9-15(18(11)14)20(25)27/h3-10H,22H2,1-2H3
InChIKeyZEFJZQNZCXPXFI-UHFFFAOYSA-N
XLogP2.41
TPSA90.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.38
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-amino-2-(1,3,6-trimethyl-2-oxobenzimidazol-5-yl)benzo[de]isoquinoline-1,3-dione
CID 130472058
2-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-5-nitrobenzo[de]isoquinoline-1,3-dione
CID 130471856
6-(azepan-1-yl)-2-(1,3-dimethyl-2-oxobenzimidazol-5-yl)benzo[de]isoquinoline-1,3-dione
CID 130471714
2-(6-bromo-1,3-dimethyl-2-oxobenzimidazol-5-yl)benzo[de]isoquinoline-1,3-dione
CID 130471765
5-amino-2-(2-amino-2-methylpropyl)benzo[de]isoquinoline-1,3-dione
CID 174524735
6-[3-[4-[3-(5-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)propylamino]butylamino]propyl]-6-azatetracyclo[6.5.2.04,15.011,14]pentadeca-1(14),2,4(15),8,10-pentaene-5,7-dione
CID 10008790
7-amino-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione
CID 12680923
5-amino-1,3-dimethylbenzimidazol-2-one;azane
CID 67182672
5-amino-2-[2-(dimethylamino)ethyl]benzo[de]isoquinoline-1,3-dione;2-hydroxyacetic acid
CID 10150216
2-(4-aminosulfanylphenyl)benzo[de]isoquinoline-1,3-dione
CID 123241495
6-[3-[3-(5-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)propylamino]propyl]-6-azatetracyclo[6.5.2.04,15.011,14]pentadeca-1(14),2,4(15),8,10,12-hexaene-5,7-dione
CID 67770205
fluoranthen-2-amine
CID 25757

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-(1,3-dimethyl-2-oxobenzimidazol-5-yl)benzo[de]isoquinoline-1,3-dione?
The IUPAC name of 5-amino-2-(1,3-dimethyl-2-oxobenzimidazol-5-yl)benzo[de]isoquinoline-1,3-dione (CID 130471871) is 5-amino-2-(1,3-dimethyl-2-oxobenzimidazol-5-yl)benzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 5-amino-2-(1,3-dimethyl-2-oxobenzimidazol-5-yl)benzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 5-amino-2-(1,3-dimethyl-2-oxobenzimidazol-5-yl)benzo[de]isoquinoline-1,3-dione is Cn1c(=O)n(C)c2cc(N3C(=O)c4cccc5cc(N)cc(c45)C3=O)ccc21.
What is the InChIKey of 5-amino-2-(1,3-dimethyl-2-oxobenzimidazol-5-yl)benzo[de]isoquinoline-1,3-dione?
The InChIKey is ZEFJZQNZCXPXFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4O3/c1-23-16-7-6-13(10-17(16)24(2)21(23)28)25-19(26)14-5-3-4-11-8-12(22)9-15(18(11)14)20(25)27/h3-10H,22H2,1-2H3.
What are the key properties of 5-amino-2-(1,3-dimethyl-2-oxobenzimidazol-5-yl)benzo[de]isoquinoline-1,3-dione?
5-amino-2-(1,3-dimethyl-2-oxobenzimidazol-5-yl)benzo[de]isoquinoline-1,3-dione has a molecular weight of 372.38 g/mol, XLogP of 2.41, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-(1,3-dimethyl-2-oxobenzimidazol-5-yl)benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 130471871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).