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

C22H17N3O4 — CID 130471695

IUPAC2-(6-methoxy-1,3-dimethyl-2-oxobenzimidazol-5-yl)benzo[de]isoquinoline-1,3-dione
SMILESCOc1cc2c(cc1N1C(=O)c3cccc4cccc(c34)C1=O)n(C)c(=O)n2C
InChIInChI=1S/C22H17N3O4/c1-23-15-10-17(18(29-3)11-16(15)24(2)22(23)28)25-20(26)13-8-4-6-12-7-5-9-14(19(12)13)21(25)27/h4-11H,1-3H3
InChIKeyDWEBZJMPQVJZAL-UHFFFAOYSA-N
MW387.40 g/mol
LogP2.84
Rot. Bonds2

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

2-(6-methoxy-1,3-dimethyl-2-oxobenzimidazol-5-yl)benzo[de]isoquinoline-1,3-dione (PubChem CID 130471695) has the molecular formula C22H17N3O4 and a molecular weight of 387.40 g/mol. Its IUPAC name is 2-(6-methoxy-1,3-dimethyl-2-oxobenzimidazol-5-yl)benzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-(6-methoxy-1,3-dimethyl-2-oxobenzimidazol-5-yl)benzo[de]isoquinoline-1,3-dione
PubChem CID130471695
Molecular FormulaC22H17N3O4
Molecular Weight387.40 g/mol
Exact Mass387.12
IUPAC Name2-(6-methoxy-1,3-dimethyl-2-oxobenzimidazol-5-yl)benzo[de]isoquinoline-1,3-dione
SMILESCOc1cc2c(cc1N1C(=O)c3cccc4cccc(c34)C1=O)n(C)c(=O)n2C
InChIInChI=1S/C22H17N3O4/c1-23-15-10-17(18(29-3)11-16(15)24(2)22(23)28)25-20(26)13-8-4-6-12-7-5-9-14(19(12)13)21(25)27/h4-11H,1-3H3
InChIKeyDWEBZJMPQVJZAL-UHFFFAOYSA-N
XLogP2.84
TPSA73.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.40
LogP ≤ 52.84
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-(6-methoxy-1,3-dimethyl-2-oxobenzimidazol-5-yl)benzo[de]isoquinoline-1,3-dione?
The IUPAC name of 2-(6-methoxy-1,3-dimethyl-2-oxobenzimidazol-5-yl)benzo[de]isoquinoline-1,3-dione (CID 130471695) is 2-(6-methoxy-1,3-dimethyl-2-oxobenzimidazol-5-yl)benzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 2-(6-methoxy-1,3-dimethyl-2-oxobenzimidazol-5-yl)benzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 2-(6-methoxy-1,3-dimethyl-2-oxobenzimidazol-5-yl)benzo[de]isoquinoline-1,3-dione is COc1cc2c(cc1N1C(=O)c3cccc4cccc(c34)C1=O)n(C)c(=O)n2C.
What is the InChIKey of 2-(6-methoxy-1,3-dimethyl-2-oxobenzimidazol-5-yl)benzo[de]isoquinoline-1,3-dione?
The InChIKey is DWEBZJMPQVJZAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3O4/c1-23-15-10-17(18(29-3)11-16(15)24(2)22(23)28)25-20(26)13-8-4-6-12-7-5-9-14(19(12)13)21(25)27/h4-11H,1-3H3.
What are the key properties of 2-(6-methoxy-1,3-dimethyl-2-oxobenzimidazol-5-yl)benzo[de]isoquinoline-1,3-dione?
2-(6-methoxy-1,3-dimethyl-2-oxobenzimidazol-5-yl)benzo[de]isoquinoline-1,3-dione has a molecular weight of 387.40 g/mol, XLogP of 2.84, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-methoxy-1,3-dimethyl-2-oxobenzimidazol-5-yl)benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 130471695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).