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

C23H19BrN4O6 — CID 118735564

IUPAC9-hydroxy-6-(3-imidazol-1-ylpropyl)-8-methoxy-3-nitroindeno[1,2-c]isoquinoline-5,11-dione;hydrobromide
SMILESBr.COc1cc2c(cc1O)C(=O)c1c-2n(CCCn2ccnc2)c(=O)c2cc([N+](=O)[O-])ccc12
InChIInChI=1S/C23H18N4O6.BrH/c1-33-19-11-15-16(10-18(19)28)22(29)20-14-4-3-13(27(31)32)9-17(14)23(30)26(21(15)20)7-2-6-25-8-5-24-12-25;/h3-5,8-12,28H,2,6-7H2,1H3;1H
InChIKeyQWKZNCVXWYLZDL-UHFFFAOYSA-N
MW527.33 g/mol
LogP3.70
Rot. Bonds6

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

9-hydroxy-6-(3-imidazol-1-ylpropyl)-8-methoxy-3-nitroindeno[1,2-c]isoquinoline-5,11-dione;hydrobromide (PubChem CID 118735564) has the molecular formula C23H19BrN4O6 and a molecular weight of 527.33 g/mol. Its IUPAC name is 9-hydroxy-6-(3-imidazol-1-ylpropyl)-8-methoxy-3-nitroindeno[1,2-c]isoquinoline-5,11-dione;hydrobromide.

Molecular Properties

Compound Name9-hydroxy-6-(3-imidazol-1-ylpropyl)-8-methoxy-3-nitroindeno[1,2-c]isoquinoline-5,11-dione;hydrobromide
PubChem CID118735564
Molecular FormulaC23H19BrN4O6
Molecular Weight527.33 g/mol
Exact Mass526.05
IUPAC Name9-hydroxy-6-(3-imidazol-1-ylpropyl)-8-methoxy-3-nitroindeno[1,2-c]isoquinoline-5,11-dione;hydrobromide
SMILESBr.COc1cc2c(cc1O)C(=O)c1c-2n(CCCn2ccnc2)c(=O)c2cc([N+](=O)[O-])ccc12
InChIInChI=1S/C23H18N4O6.BrH/c1-33-19-11-15-16(10-18(19)28)22(29)20-14-4-3-13(27(31)32)9-17(14)23(30)26(21(15)20)7-2-6-25-8-5-24-12-25;/h3-5,8-12,28H,2,6-7H2,1H3;1H
InChIKeyQWKZNCVXWYLZDL-UHFFFAOYSA-N
XLogP3.70
TPSA129.49 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.33
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_phenone_A(11)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 9-hydroxy-6-(3-imidazol-1-ylpropyl)-8-methoxy-3-nitroindeno[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 9-hydroxy-6-(3-imidazol-1-ylpropyl)-8-methoxy-3-nitroindeno[1,2-c]isoquinoline-5,11-dione;hydrobromide?
The IUPAC name of 9-hydroxy-6-(3-imidazol-1-ylpropyl)-8-methoxy-3-nitroindeno[1,2-c]isoquinoline-5,11-dione;hydrobromide (CID 118735564) is 9-hydroxy-6-(3-imidazol-1-ylpropyl)-8-methoxy-3-nitroindeno[1,2-c]isoquinoline-5,11-dione;hydrobromide.
What is the SMILES notation for 9-hydroxy-6-(3-imidazol-1-ylpropyl)-8-methoxy-3-nitroindeno[1,2-c]isoquinoline-5,11-dione;hydrobromide?
The canonical SMILES for 9-hydroxy-6-(3-imidazol-1-ylpropyl)-8-methoxy-3-nitroindeno[1,2-c]isoquinoline-5,11-dione;hydrobromide is Br.COc1cc2c(cc1O)C(=O)c1c-2n(CCCn2ccnc2)c(=O)c2cc([N+](=O)[O-])ccc12.
What is the InChIKey of 9-hydroxy-6-(3-imidazol-1-ylpropyl)-8-methoxy-3-nitroindeno[1,2-c]isoquinoline-5,11-dione;hydrobromide?
The InChIKey is QWKZNCVXWYLZDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N4O6.BrH/c1-33-19-11-15-16(10-18(19)28)22(29)20-14-4-3-13(27(31)32)9-17(14)23(30)26(21(15)20)7-2-6-25-8-5-24-12-25;/h3-5,8-12,28H,2,6-7H2,1H3;1H.
What are the key properties of 9-hydroxy-6-(3-imidazol-1-ylpropyl)-8-methoxy-3-nitroindeno[1,2-c]isoquinoline-5,11-dione;hydrobromide?
9-hydroxy-6-(3-imidazol-1-ylpropyl)-8-methoxy-3-nitroindeno[1,2-c]isoquinoline-5,11-dione;hydrobromide has a molecular weight of 527.33 g/mol, XLogP of 3.70, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 9-hydroxy-6-(3-imidazol-1-ylpropyl)-8-methoxy-3-nitroindeno[1,2-c]isoquinoline-5,11-dione;hydrobromide is sourced from PubChem (CID 118735564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).