8,9-dihydroxy-6-(3-imidazol-1-ylpropyl)-2,3-dimethoxyindeno[1,2-c]isoquinoline-5,11-dione;hydrobromide

C24H22BrN3O6 — CID 71453650

IUPAC8,9-dihydroxy-6-(3-imidazol-1-ylpropyl)-2,3-dimethoxyindeno[1,2-c]isoquinoline-5,11-dione;hydrobromide
SMILESBr.COc1cc2c3c(n(CCCn4ccnc4)c(=O)c2cc1OC)-c1cc(O)c(O)cc1C3=O
InChIInChI=1S/C24H21N3O6.BrH/c1-32-19-10-13-16(11-20(19)33-2)24(31)27(6-3-5-26-7-4-25-12-26)22-14-8-17(28)18(29)9-15(14)23(30)21(13)22;/h4,7-12,28-29H,3,5-6H2,1-2H3;1H
InChIKeyRQODVHJLXGXFDQ-UHFFFAOYSA-N
MW528.36 g/mol
LogP3.51
Rot. Bonds6

About 8,9-dihydroxy-6-(3-imidazol-1-ylpropyl)-2,3-dimethoxyindeno[1,2-c]isoquinoline-5,11-dione;hydrobromide

8,9-dihydroxy-6-(3-imidazol-1-ylpropyl)-2,3-dimethoxyindeno[1,2-c]isoquinoline-5,11-dione;hydrobromide (PubChem CID 71453650) has the molecular formula C24H22BrN3O6 and a molecular weight of 528.36 g/mol. Its IUPAC name is 8,9-dihydroxy-6-(3-imidazol-1-ylpropyl)-2,3-dimethoxyindeno[1,2-c]isoquinoline-5,11-dione;hydrobromide.

Molecular Properties

Compound Name8,9-dihydroxy-6-(3-imidazol-1-ylpropyl)-2,3-dimethoxyindeno[1,2-c]isoquinoline-5,11-dione;hydrobromide
PubChem CID71453650
Molecular FormulaC24H22BrN3O6
Molecular Weight528.36 g/mol
Exact Mass527.07
IUPAC Name8,9-dihydroxy-6-(3-imidazol-1-ylpropyl)-2,3-dimethoxyindeno[1,2-c]isoquinoline-5,11-dione;hydrobromide
SMILESBr.COc1cc2c3c(n(CCCn4ccnc4)c(=O)c2cc1OC)-c1cc(O)c(O)cc1C3=O
InChIInChI=1S/C24H21N3O6.BrH/c1-32-19-10-13-16(11-20(19)33-2)24(31)27(6-3-5-26-7-4-25-12-26)22-14-8-17(28)18(29)9-15(14)23(30)21(13)22;/h4,7-12,28-29H,3,5-6H2,1-2H3;1H
InChIKeyRQODVHJLXGXFDQ-UHFFFAOYSA-N
XLogP3.51
TPSA115.81 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.36
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'keto_phenone_A(11)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze 8,9-dihydroxy-6-(3-imidazol-1-ylpropyl)-2,3-dimethoxyindeno[1,2-c]isoquinoline-5,11-dione;hydrobromide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 8,9-dihydroxy-6-(3-imidazol-1-ylpropyl)-2,3-dimethoxyindeno[1,2-c]isoquinoline-5,11-dione;hydrobromide?
The IUPAC name of 8,9-dihydroxy-6-(3-imidazol-1-ylpropyl)-2,3-dimethoxyindeno[1,2-c]isoquinoline-5,11-dione;hydrobromide (CID 71453650) is 8,9-dihydroxy-6-(3-imidazol-1-ylpropyl)-2,3-dimethoxyindeno[1,2-c]isoquinoline-5,11-dione;hydrobromide.
What is the SMILES notation for 8,9-dihydroxy-6-(3-imidazol-1-ylpropyl)-2,3-dimethoxyindeno[1,2-c]isoquinoline-5,11-dione;hydrobromide?
The canonical SMILES for 8,9-dihydroxy-6-(3-imidazol-1-ylpropyl)-2,3-dimethoxyindeno[1,2-c]isoquinoline-5,11-dione;hydrobromide is Br.COc1cc2c3c(n(CCCn4ccnc4)c(=O)c2cc1OC)-c1cc(O)c(O)cc1C3=O.
What is the InChIKey of 8,9-dihydroxy-6-(3-imidazol-1-ylpropyl)-2,3-dimethoxyindeno[1,2-c]isoquinoline-5,11-dione;hydrobromide?
The InChIKey is RQODVHJLXGXFDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O6.BrH/c1-32-19-10-13-16(11-20(19)33-2)24(31)27(6-3-5-26-7-4-25-12-26)22-14-8-17(28)18(29)9-15(14)23(30)21(13)22;/h4,7-12,28-29H,3,5-6H2,1-2H3;1H.
What are the key properties of 8,9-dihydroxy-6-(3-imidazol-1-ylpropyl)-2,3-dimethoxyindeno[1,2-c]isoquinoline-5,11-dione;hydrobromide?
8,9-dihydroxy-6-(3-imidazol-1-ylpropyl)-2,3-dimethoxyindeno[1,2-c]isoquinoline-5,11-dione;hydrobromide has a molecular weight of 528.36 g/mol, XLogP of 3.51, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8,9-dihydroxy-6-(3-imidazol-1-ylpropyl)-2,3-dimethoxyindeno[1,2-c]isoquinoline-5,11-dione;hydrobromide is sourced from PubChem (CID 71453650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).