6-(1-cyclohexylbenzimidazol-5-yl)-2-(2-hydroxyethyl)benzo[de]isoquinoline-1,3-dione

C27H25N3O3 — CID 155812607

IUPAC6-(1-cyclohexylbenzimidazol-5-yl)-2-(2-hydroxyethyl)benzo[de]isoquinoline-1,3-dione
SMILESO=C1c2cccc3c(-c4ccc5c(c4)ncn5C4CCCCC4)ccc(c23)C(=O)N1CCO
InChIInChI=1S/C27H25N3O3/c31-14-13-29-26(32)21-8-4-7-20-19(10-11-22(25(20)21)27(29)33)17-9-12-24-23(15-17)28-16-30(24)18-5-2-1-3-6-18/h4,7-12,15-16,18,31H,1-3,5-6,13-14H2
InChIKeyZRPOKYPXKWATLX-UHFFFAOYSA-N
MW439.52 g/mol
LogP4.95
Rot. Bonds4

About 6-(1-cyclohexylbenzimidazol-5-yl)-2-(2-hydroxyethyl)benzo[de]isoquinoline-1,3-dione

6-(1-cyclohexylbenzimidazol-5-yl)-2-(2-hydroxyethyl)benzo[de]isoquinoline-1,3-dione (PubChem CID 155812607) has the molecular formula C27H25N3O3 and a molecular weight of 439.52 g/mol. Its IUPAC name is 6-(1-cyclohexylbenzimidazol-5-yl)-2-(2-hydroxyethyl)benzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name6-(1-cyclohexylbenzimidazol-5-yl)-2-(2-hydroxyethyl)benzo[de]isoquinoline-1,3-dione
PubChem CID155812607
Molecular FormulaC27H25N3O3
Molecular Weight439.52 g/mol
Exact Mass439.19
IUPAC Name6-(1-cyclohexylbenzimidazol-5-yl)-2-(2-hydroxyethyl)benzo[de]isoquinoline-1,3-dione
SMILESO=C1c2cccc3c(-c4ccc5c(c4)ncn5C4CCCCC4)ccc(c23)C(=O)N1CCO
InChIInChI=1S/C27H25N3O3/c31-14-13-29-26(32)21-8-4-7-20-19(10-11-22(25(20)21)27(29)33)17-9-12-24-23(15-17)28-16-30(24)18-5-2-1-3-6-18/h4,7-12,15-16,18,31H,1-3,5-6,13-14H2
InChIKeyZRPOKYPXKWATLX-UHFFFAOYSA-N
XLogP4.95
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.52
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6-(1-cyclohexylbenzimidazol-5-yl)-2-(2-hydroxyethyl)benzo[de]isoquinoline-1,3-dione 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 6-(1-cyclohexylbenzimidazol-5-yl)-2-(2-hydroxyethyl)benzo[de]isoquinoline-1,3-dione?
The IUPAC name of 6-(1-cyclohexylbenzimidazol-5-yl)-2-(2-hydroxyethyl)benzo[de]isoquinoline-1,3-dione (CID 155812607) is 6-(1-cyclohexylbenzimidazol-5-yl)-2-(2-hydroxyethyl)benzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 6-(1-cyclohexylbenzimidazol-5-yl)-2-(2-hydroxyethyl)benzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 6-(1-cyclohexylbenzimidazol-5-yl)-2-(2-hydroxyethyl)benzo[de]isoquinoline-1,3-dione is O=C1c2cccc3c(-c4ccc5c(c4)ncn5C4CCCCC4)ccc(c23)C(=O)N1CCO.
What is the InChIKey of 6-(1-cyclohexylbenzimidazol-5-yl)-2-(2-hydroxyethyl)benzo[de]isoquinoline-1,3-dione?
The InChIKey is ZRPOKYPXKWATLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O3/c31-14-13-29-26(32)21-8-4-7-20-19(10-11-22(25(20)21)27(29)33)17-9-12-24-23(15-17)28-16-30(24)18-5-2-1-3-6-18/h4,7-12,15-16,18,31H,1-3,5-6,13-14H2.
What are the key properties of 6-(1-cyclohexylbenzimidazol-5-yl)-2-(2-hydroxyethyl)benzo[de]isoquinoline-1,3-dione?
6-(1-cyclohexylbenzimidazol-5-yl)-2-(2-hydroxyethyl)benzo[de]isoquinoline-1,3-dione has a molecular weight of 439.52 g/mol, XLogP of 4.95, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-cyclohexylbenzimidazol-5-yl)-2-(2-hydroxyethyl)benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 155812607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).