5-amino-2-(1,3,6-trimethyl-2-oxobenzimidazol-5-yl)benzo[de]isoquinoline-1,3-dione

C22H18N4O3 — CID 130472058

IUPAC5-amino-2-(1,3,6-trimethyl-2-oxobenzimidazol-5-yl)benzo[de]isoquinoline-1,3-dione
SMILESCc1cc2c(cc1N1C(=O)c3cccc4cc(N)cc(c34)C1=O)n(C)c(=O)n2C
InChIInChI=1S/C22H18N4O3/c1-11-7-17-18(25(3)22(29)24(17)2)10-16(11)26-20(27)14-6-4-5-12-8-13(23)9-15(19(12)14)21(26)28/h4-10H,23H2,1-3H3
InChIKeyZIQDIXVWQPULTM-UHFFFAOYSA-N
MW386.41 g/mol
LogP2.72
Rot. Bonds1

About 5-amino-2-(1,3,6-trimethyl-2-oxobenzimidazol-5-yl)benzo[de]isoquinoline-1,3-dione

5-amino-2-(1,3,6-trimethyl-2-oxobenzimidazol-5-yl)benzo[de]isoquinoline-1,3-dione (PubChem CID 130472058) has the molecular formula C22H18N4O3 and a molecular weight of 386.41 g/mol. Its IUPAC name is 5-amino-2-(1,3,6-trimethyl-2-oxobenzimidazol-5-yl)benzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name5-amino-2-(1,3,6-trimethyl-2-oxobenzimidazol-5-yl)benzo[de]isoquinoline-1,3-dione
PubChem CID130472058
Molecular FormulaC22H18N4O3
Molecular Weight386.41 g/mol
Exact Mass386.14
IUPAC Name5-amino-2-(1,3,6-trimethyl-2-oxobenzimidazol-5-yl)benzo[de]isoquinoline-1,3-dione
SMILESCc1cc2c(cc1N1C(=O)c3cccc4cc(N)cc(c34)C1=O)n(C)c(=O)n2C
InChIInChI=1S/C22H18N4O3/c1-11-7-17-18(25(3)22(29)24(17)2)10-16(11)26-20(27)14-6-4-5-12-8-13(23)9-15(19(12)14)21(26)28/h4-10H,23H2,1-3H3
InChIKeyZIQDIXVWQPULTM-UHFFFAOYSA-N
XLogP2.72
TPSA90.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.41
LogP ≤ 52.72
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-dimethyl-2-oxobenzimidazol-5-yl)benzo[de]isoquinoline-1,3-dione
CID 130471871
2-(6-bromo-1,3-dimethyl-2-oxobenzimidazol-5-yl)benzo[de]isoquinoline-1,3-dione
CID 130471765
6-chloro-2-(1,3,6-trimethyl-2-oxobenzimidazol-5-yl)benzo[de]isoquinoline-1,3-dione
CID 130471855
6-(azepan-1-yl)-2-(1,3,6-trimethyl-2-oxobenzimidazol-5-yl)benzo[de]isoquinoline-1,3-dione
CID 130472264
5-bromo-2-(1,6-dimethyl-2-oxo-3H-benzimidazol-5-yl)benzo[de]isoquinoline-1,3-dione
CID 130471692
6-(3-hydroxy-3-methylbutyl)-2-(1,3,6-trimethyl-2-oxobenzimidazol-5-yl)benzo[de]isoquinoline-1,3-dione
CID 130472090
6-(2-cyclopentylethyl)-2-(1,3,6-trimethyl-2-oxobenzimidazol-5-yl)benzo[de]isoquinoline-1,3-dione
CID 130472091
2-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-5-nitrobenzo[de]isoquinoline-1,3-dione
CID 130471856
5-amino-2-(2-amino-2-methylpropyl)benzo[de]isoquinoline-1,3-dione
CID 174524735
5-bromo-2-(2-methylphenyl)benzo[de]isoquinoline-1,3-dione
CID 1301025
6-(4-morpholin-4-ylcyclohexen-1-yl)-2-(1,3,6-trimethyl-2-oxobenzimidazol-5-yl)benzo[de]isoquinoline-1,3-dione
CID 130472066
7-amino-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione
CID 12680923

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-(1,3,6-trimethyl-2-oxobenzimidazol-5-yl)benzo[de]isoquinoline-1,3-dione?
The IUPAC name of 5-amino-2-(1,3,6-trimethyl-2-oxobenzimidazol-5-yl)benzo[de]isoquinoline-1,3-dione (CID 130472058) is 5-amino-2-(1,3,6-trimethyl-2-oxobenzimidazol-5-yl)benzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 5-amino-2-(1,3,6-trimethyl-2-oxobenzimidazol-5-yl)benzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 5-amino-2-(1,3,6-trimethyl-2-oxobenzimidazol-5-yl)benzo[de]isoquinoline-1,3-dione is Cc1cc2c(cc1N1C(=O)c3cccc4cc(N)cc(c34)C1=O)n(C)c(=O)n2C.
What is the InChIKey of 5-amino-2-(1,3,6-trimethyl-2-oxobenzimidazol-5-yl)benzo[de]isoquinoline-1,3-dione?
The InChIKey is ZIQDIXVWQPULTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O3/c1-11-7-17-18(25(3)22(29)24(17)2)10-16(11)26-20(27)14-6-4-5-12-8-13(23)9-15(19(12)14)21(26)28/h4-10H,23H2,1-3H3.
What are the key properties of 5-amino-2-(1,3,6-trimethyl-2-oxobenzimidazol-5-yl)benzo[de]isoquinoline-1,3-dione?
5-amino-2-(1,3,6-trimethyl-2-oxobenzimidazol-5-yl)benzo[de]isoquinoline-1,3-dione has a molecular weight of 386.41 g/mol, XLogP of 2.72, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-(1,3,6-trimethyl-2-oxobenzimidazol-5-yl)benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 130472058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).