butyl 5,12-dioxo-6H-isoquinolino[2,3-a]quinazoline-7-carboxylate

C21H18N2O4 — CID 59053303

IUPACbutyl 5,12-dioxo-6H-isoquinolino[2,3-a]quinazoline-7-carboxylate
SMILESCCCCOC(=O)c1c2ccccc2c(=O)n2c1[nH]c(=O)c1ccccc12
InChIInChI=1S/C21H18N2O4/c1-2-3-12-27-21(26)17-13-8-4-5-9-14(13)20(25)23-16-11-7-6-10-15(16)19(24)22-18(17)23/h4-11H,2-3,12H2,1H3,(H,22,24)
InChIKeySQMLQFQMODKFSD-UHFFFAOYSA-N
MW362.39 g/mol
LogP3.25
Rot. Bonds4

About butyl 5,12-dioxo-6H-isoquinolino[2,3-a]quinazoline-7-carboxylate

butyl 5,12-dioxo-6H-isoquinolino[2,3-a]quinazoline-7-carboxylate (PubChem CID 59053303) has the molecular formula C21H18N2O4 and a molecular weight of 362.39 g/mol. Its IUPAC name is butyl 5,12-dioxo-6H-isoquinolino[2,3-a]quinazoline-7-carboxylate.

Molecular Properties

Compound Namebutyl 5,12-dioxo-6H-isoquinolino[2,3-a]quinazoline-7-carboxylate
PubChem CID59053303
Molecular FormulaC21H18N2O4
Molecular Weight362.39 g/mol
Exact Mass362.13
IUPAC Namebutyl 5,12-dioxo-6H-isoquinolino[2,3-a]quinazoline-7-carboxylate
SMILESCCCCOC(=O)c1c2ccccc2c(=O)n2c1[nH]c(=O)c1ccccc12
InChIInChI=1S/C21H18N2O4/c1-2-3-12-27-21(26)17-13-8-4-5-9-14(13)20(25)23-16-11-7-6-10-15(16)19(24)22-18(17)23/h4-11H,2-3,12H2,1H3,(H,22,24)
InChIKeySQMLQFQMODKFSD-UHFFFAOYSA-N
XLogP3.25
TPSA80.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.39
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze butyl 5,12-dioxo-6H-isoquinolino[2,3-a]quinazoline-7-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 10H-indolo[1,2-a]benzimidazole-11-carboxylate
CID 102334118
butyl 3-(1,4-dioxo-3H-phthalazin-2-yl)propanoate
CID 652550
ethyl 5-oxo-7H-benzimidazolo[1,2-a]quinoline-6-carboxylate
CID 122523532
ethyl 3-methyl-1-oxo-2H-isoquinoline-4-carboxylate
CID 12677994
2-(5-oxo-6H-indolo[1,2-a]quinazolin-7-yl)acetamide
CID 131853346
ethyl 4-(2,4-dioxoquinazolin-1-yl)butanoate
CID 19087677
dibutyl benzene-1,2-dicarboxylate
CID 69108201
butyl 4-[[4-(2-carbazol-9-ylethoxy)phenyl]diazenyl]benzoate
CID 15503762
benzene;dibutyl benzene-1,2-dicarboxylate
CID 19818080
(111C)butyl benzoate
CID 11994383
butyl 4-(3,4-dimethoxyphenyl)-2-oxo-1H-quinoline-3-carboxylate
CID 140995779
3-(4-fluorophenoxy)propyl 3-butyl-4-oxophthalazine-1-carboxylate
CID 42982120

Frequently Asked Questions

What is the IUPAC name of butyl 5,12-dioxo-6H-isoquinolino[2,3-a]quinazoline-7-carboxylate?
The IUPAC name of butyl 5,12-dioxo-6H-isoquinolino[2,3-a]quinazoline-7-carboxylate (CID 59053303) is butyl 5,12-dioxo-6H-isoquinolino[2,3-a]quinazoline-7-carboxylate.
What is the SMILES notation for butyl 5,12-dioxo-6H-isoquinolino[2,3-a]quinazoline-7-carboxylate?
The canonical SMILES for butyl 5,12-dioxo-6H-isoquinolino[2,3-a]quinazoline-7-carboxylate is CCCCOC(=O)c1c2ccccc2c(=O)n2c1[nH]c(=O)c1ccccc12.
What is the InChIKey of butyl 5,12-dioxo-6H-isoquinolino[2,3-a]quinazoline-7-carboxylate?
The InChIKey is SQMLQFQMODKFSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O4/c1-2-3-12-27-21(26)17-13-8-4-5-9-14(13)20(25)23-16-11-7-6-10-15(16)19(24)22-18(17)23/h4-11H,2-3,12H2,1H3,(H,22,24).
What are the key properties of butyl 5,12-dioxo-6H-isoquinolino[2,3-a]quinazoline-7-carboxylate?
butyl 5,12-dioxo-6H-isoquinolino[2,3-a]quinazoline-7-carboxylate has a molecular weight of 362.39 g/mol, XLogP of 3.25, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 5,12-dioxo-6H-isoquinolino[2,3-a]quinazoline-7-carboxylate is sourced from PubChem (CID 59053303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).