6-(3-hydroxypropyl)-2-(3-methyl-2-oxo-1H-benzimidazol-5-yl)benzo[de]isoquinoline-1,3-dione

C23H19N3O4 — CID 130471889

IUPAC6-(3-hydroxypropyl)-2-(3-methyl-2-oxo-1H-benzimidazol-5-yl)benzo[de]isoquinoline-1,3-dione
SMILESCn1c(=O)[nH]c2ccc(N3C(=O)c4cccc5c(CCCO)ccc(c45)C3=O)cc21
InChIInChI=1S/C23H19N3O4/c1-25-19-12-14(8-10-18(19)24-23(25)30)26-21(28)16-6-2-5-15-13(4-3-11-27)7-9-17(20(15)16)22(26)29/h2,5-10,12,27H,3-4,11H2,1H3,(H,24,30)
InChIKeyCQTHCZFJUKCKLA-UHFFFAOYSA-N
MW401.42 g/mol
LogP2.75
Rot. Bonds4

About 6-(3-hydroxypropyl)-2-(3-methyl-2-oxo-1H-benzimidazol-5-yl)benzo[de]isoquinoline-1,3-dione

6-(3-hydroxypropyl)-2-(3-methyl-2-oxo-1H-benzimidazol-5-yl)benzo[de]isoquinoline-1,3-dione (PubChem CID 130471889) has the molecular formula C23H19N3O4 and a molecular weight of 401.42 g/mol. Its IUPAC name is 6-(3-hydroxypropyl)-2-(3-methyl-2-oxo-1H-benzimidazol-5-yl)benzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name6-(3-hydroxypropyl)-2-(3-methyl-2-oxo-1H-benzimidazol-5-yl)benzo[de]isoquinoline-1,3-dione
PubChem CID130471889
Molecular FormulaC23H19N3O4
Molecular Weight401.42 g/mol
Exact Mass401.14
IUPAC Name6-(3-hydroxypropyl)-2-(3-methyl-2-oxo-1H-benzimidazol-5-yl)benzo[de]isoquinoline-1,3-dione
SMILESCn1c(=O)[nH]c2ccc(N3C(=O)c4cccc5c(CCCO)ccc(c45)C3=O)cc21
InChIInChI=1S/C23H19N3O4/c1-25-19-12-14(8-10-18(19)24-23(25)30)26-21(28)16-6-2-5-15-13(4-3-11-27)7-9-17(20(15)16)22(26)29/h2,5-10,12,27H,3-4,11H2,1H3,(H,24,30)
InChIKeyCQTHCZFJUKCKLA-UHFFFAOYSA-N
XLogP2.75
TPSA95.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.42
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6-(3-hydroxypropyl)-2-(3-methyl-2-oxo-1H-benzimidazol-5-yl)benzo[de]isoquinoline-1,3-dione with MolForge

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Related Compounds

6-bromo-2-(3-methyl-2-oxo-1H-benzimidazol-5-yl)benzo[de]isoquinoline-1,3-dione
CID 130472237
6-[3-(dimethylamino)propylamino]-2-(3-methyl-2-oxo-1H-benzimidazol-5-yl)benzo[de]isoquinoline-1,3-dione
CID 130471864
2-(3-methyl-2-oxo-1H-benzimidazol-5-yl)-6-[(4-oxo-1,4-oxathian-4-ylidene)amino]benzo[de]isoquinoline-1,3-dione
CID 130471716
6-(2-methoxyethyl)-2-methylbenzo[de]isoquinoline-1,3-dione
CID 143238258
2-[3-(3-hydroxypropyl)phenyl]isoindole-1,3-dione
CID 90079550
6-(3-hydroxy-3-methylbutyl)-2-(1,3,6-trimethyl-2-oxobenzimidazol-5-yl)benzo[de]isoquinoline-1,3-dione
CID 130472090
6-(azepan-1-yl)-2-(1,3-dimethyl-2-oxobenzimidazol-5-yl)benzo[de]isoquinoline-1,3-dione
CID 130471714
3-(2-butyl-1,3-dioxobenzo[de]isoquinolin-6-yl)propanoic acid
CID 58821985
6-acetyl-2-(3,4-dimethylphenyl)benzo[de]isoquinoline-1,3-dione
CID 540575
2-(4-bromophenyl)-6-[2-hydroxyethyl(methyl)amino]benzo[de]isoquinoline-1,3-dione
CID 1105091
6-[bis(2-hydroxyethyl)amino]-2-methylbenzo[de]isoquinoline-1,3-dione
CID 4891328
ethane;6-[9-(6-hydroxyhexyl)perylen-3-yl]hexan-1-ol
CID 145401307

Frequently Asked Questions

What is the IUPAC name of 6-(3-hydroxypropyl)-2-(3-methyl-2-oxo-1H-benzimidazol-5-yl)benzo[de]isoquinoline-1,3-dione?
The IUPAC name of 6-(3-hydroxypropyl)-2-(3-methyl-2-oxo-1H-benzimidazol-5-yl)benzo[de]isoquinoline-1,3-dione (CID 130471889) is 6-(3-hydroxypropyl)-2-(3-methyl-2-oxo-1H-benzimidazol-5-yl)benzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 6-(3-hydroxypropyl)-2-(3-methyl-2-oxo-1H-benzimidazol-5-yl)benzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 6-(3-hydroxypropyl)-2-(3-methyl-2-oxo-1H-benzimidazol-5-yl)benzo[de]isoquinoline-1,3-dione is Cn1c(=O)[nH]c2ccc(N3C(=O)c4cccc5c(CCCO)ccc(c45)C3=O)cc21.
What is the InChIKey of 6-(3-hydroxypropyl)-2-(3-methyl-2-oxo-1H-benzimidazol-5-yl)benzo[de]isoquinoline-1,3-dione?
The InChIKey is CQTHCZFJUKCKLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O4/c1-25-19-12-14(8-10-18(19)24-23(25)30)26-21(28)16-6-2-5-15-13(4-3-11-27)7-9-17(20(15)16)22(26)29/h2,5-10,12,27H,3-4,11H2,1H3,(H,24,30).
What are the key properties of 6-(3-hydroxypropyl)-2-(3-methyl-2-oxo-1H-benzimidazol-5-yl)benzo[de]isoquinoline-1,3-dione?
6-(3-hydroxypropyl)-2-(3-methyl-2-oxo-1H-benzimidazol-5-yl)benzo[de]isoquinoline-1,3-dione has a molecular weight of 401.42 g/mol, XLogP of 2.75, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-hydroxypropyl)-2-(3-methyl-2-oxo-1H-benzimidazol-5-yl)benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 130471889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).