6-amino-2-(4-imidazol-1-ylbutyl)benzo[de]isoquinoline-1,3-dione

C19H18N4O2 — CID 14281449

IUPAC6-amino-2-(4-imidazol-1-ylbutyl)benzo[de]isoquinoline-1,3-dione
SMILESNc1ccc2c3c(cccc13)C(=O)N(CCCCn1ccnc1)C2=O
InChIInChI=1S/C19H18N4O2/c20-16-7-6-15-17-13(16)4-3-5-14(17)18(24)23(19(15)25)10-2-1-9-22-11-8-21-12-22/h3-8,11-12H,1-2,9-10,20H2
InChIKeyKOCLEIUHBJFQAU-UHFFFAOYSA-N
MW334.38 g/mol
LogP2.69
Rot. Bonds5

About 6-amino-2-(4-imidazol-1-ylbutyl)benzo[de]isoquinoline-1,3-dione

6-amino-2-(4-imidazol-1-ylbutyl)benzo[de]isoquinoline-1,3-dione (PubChem CID 14281449) has the molecular formula C19H18N4O2 and a molecular weight of 334.38 g/mol. Its IUPAC name is 6-amino-2-(4-imidazol-1-ylbutyl)benzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name6-amino-2-(4-imidazol-1-ylbutyl)benzo[de]isoquinoline-1,3-dione
PubChem CID14281449
Molecular FormulaC19H18N4O2
Molecular Weight334.38 g/mol
Exact Mass334.14
IUPAC Name6-amino-2-(4-imidazol-1-ylbutyl)benzo[de]isoquinoline-1,3-dione
SMILESNc1ccc2c3c(cccc13)C(=O)N(CCCCn1ccnc1)C2=O
InChIInChI=1S/C19H18N4O2/c20-16-7-6-15-17-13(16)4-3-5-14(17)18(24)23(19(15)25)10-2-1-9-22-11-8-21-12-22/h3-8,11-12H,1-2,9-10,20H2
InChIKeyKOCLEIUHBJFQAU-UHFFFAOYSA-N
XLogP2.69
TPSA81.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6,13-bis(3-imidazol-1-ylpropyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone;tetrakis(2-pyridin-2-ylpyridine);bis(ruthenium(2+));dichloride
CID 11982787
2-(3-imidazol-1-ylpropyl)-5-[2-(3-imidazol-1-ylpropyl)-1,3-dioxoisoindol-5-yl]isoindole-1,3-dione
CID 17296157
2-(6-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)-N-[3-[[2-(6-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)acetyl]amino]propyl]acetamide
CID 58690478
3-(3-imidazol-1-ylpropyl)-5-methyl-5-naphthalen-1-ylimidazolidine-2,4-dione
CID 22466842
2-[2-(6-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)ethoxy]ethyl acetate
CID 89309118
6-[4-(3-methylimidazol-3-ium-1-yl)butyl]-2-[3-(3-methylimidazol-3-ium-1-yl)propyl]benzo[de]isoquinoline-1,3-dione
CID 58261039
6-amino-2-[2-(2-prop-2-ynoxyethoxy)ethyl]benzo[de]isoquinoline-1,3-dione
CID 177308472
4-[(6-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)methyl]benzamide
CID 126607991
6-bromo-2-(5-bromopentyl)benzo[de]isoquinoline-1,3-dione
CID 71592235
2-(3-imidazol-1-ylpropyl)-5-(4-nitrophenoxy)isoindole-1,3-dione
CID 1414644
N-(4-imidazol-1-ylbutyl)-1H-benzo[cd]indol-2-imine;hydroiodide
CID 137175512
8-N-(3-imidazol-1-ylpropyl)quinoline-5,8-diamine
CID 43450147

Frequently Asked Questions

What is the IUPAC name of 6-amino-2-(4-imidazol-1-ylbutyl)benzo[de]isoquinoline-1,3-dione?
The IUPAC name of 6-amino-2-(4-imidazol-1-ylbutyl)benzo[de]isoquinoline-1,3-dione (CID 14281449) is 6-amino-2-(4-imidazol-1-ylbutyl)benzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 6-amino-2-(4-imidazol-1-ylbutyl)benzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 6-amino-2-(4-imidazol-1-ylbutyl)benzo[de]isoquinoline-1,3-dione is Nc1ccc2c3c(cccc13)C(=O)N(CCCCn1ccnc1)C2=O.
What is the InChIKey of 6-amino-2-(4-imidazol-1-ylbutyl)benzo[de]isoquinoline-1,3-dione?
The InChIKey is KOCLEIUHBJFQAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O2/c20-16-7-6-15-17-13(16)4-3-5-14(17)18(24)23(19(15)25)10-2-1-9-22-11-8-21-12-22/h3-8,11-12H,1-2,9-10,20H2.
What are the key properties of 6-amino-2-(4-imidazol-1-ylbutyl)benzo[de]isoquinoline-1,3-dione?
6-amino-2-(4-imidazol-1-ylbutyl)benzo[de]isoquinoline-1,3-dione has a molecular weight of 334.38 g/mol, XLogP of 2.69, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-(4-imidazol-1-ylbutyl)benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 14281449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).