butyl 4-[[2-(1,3-benzodioxol-5-ylmethyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]benzoate

C29H26N2O6 — CID 3879666

IUPACbutyl 4-[[2-(1,3-benzodioxol-5-ylmethyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]benzoate
SMILESCCCCOC(=O)c1ccc(/N=C/c2c(O)n(Cc3ccc4c(c3)OCO4)c(=O)c3ccccc23)cc1
InChIInChI=1S/C29H26N2O6/c1-2-3-14-35-29(34)20-9-11-21(12-10-20)30-16-24-22-6-4-5-7-23(22)27(32)31(28(24)33)17-19-8-13-25-26(15-19)37-18-36-25/h4-13,15-16,33H,2-3,14,17-18H2,1H3/b30-16+
InChIKeyXDASOLGCYHGYNJ-OKCVXOCRSA-N
MW498.54 g/mol
LogP5.19
Rot. Bonds8

About butyl 4-[[2-(1,3-benzodioxol-5-ylmethyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]benzoate

butyl 4-[[2-(1,3-benzodioxol-5-ylmethyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]benzoate (PubChem CID 3879666) has the molecular formula C29H26N2O6 and a molecular weight of 498.54 g/mol. Its IUPAC name is butyl 4-[[2-(1,3-benzodioxol-5-ylmethyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]benzoate.

Molecular Properties

Compound Namebutyl 4-[[2-(1,3-benzodioxol-5-ylmethyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]benzoate
PubChem CID3879666
Molecular FormulaC29H26N2O6
Molecular Weight498.54 g/mol
Exact Mass498.18
IUPAC Namebutyl 4-[[2-(1,3-benzodioxol-5-ylmethyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]benzoate
SMILESCCCCOC(=O)c1ccc(/N=C/c2c(O)n(Cc3ccc4c(c3)OCO4)c(=O)c3ccccc23)cc1
InChIInChI=1S/C29H26N2O6/c1-2-3-14-35-29(34)20-9-11-21(12-10-20)30-16-24-22-6-4-5-7-23(22)27(32)31(28(24)33)17-19-8-13-25-26(15-19)37-18-36-25/h4-13,15-16,33H,2-3,14,17-18H2,1H3/b30-16+
InChIKeyXDASOLGCYHGYNJ-OKCVXOCRSA-N
XLogP5.19
TPSA99.35 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.54
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze butyl 4-[[2-(1,3-benzodioxol-5-ylmethyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]benzoate with MolForge

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Launch Full Analysis

Related Compounds

2-(1,3-benzodioxol-5-ylmethyl)-4-[(4-chlorophenyl)iminomethyl]-3-hydroxyisoquinolin-1-one
CID 2339246
ethyl 4-[4-(1,3-benzodioxol-5-yliminomethyl)-3-hydroxy-1-oxoisoquinolin-2-yl]benzoate
CID 2389975
2-(1,3-benzodioxol-5-ylmethyl)-3-hydroxy-4-[[3-(trifluoromethyl)phenyl]iminomethyl]isoquinolin-1-one
CID 2339247
4-[(4-butylphenyl)iminomethyl]-3-hydroxy-2-[(4-methoxyphenyl)methyl]isoquinolin-1-one
CID 4547270
2-[[2-(1,3-benzodioxol-5-ylmethyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-5-nitrobenzonitrile
CID 5006183
2-benzyl-4-[(4-ethoxyphenyl)iminomethyl]-3-hydroxyisoquinolin-1-one
CID 4139047
3-[[2-(1,3-benzodioxol-5-ylmethyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-N-(furan-2-ylmethyl)benzenesulfonamide
CID 3924124
2-(1,3-benzodioxol-5-ylmethyl)-3-hydroxy-4-[(E)-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)iminomethyl]isoquinolin-1-one
CID 135481407
butyl 4-(1,3-benzodioxol-5-ylmethylcarbamoylamino)benzoate
CID 3806623
ethyl 4-[3-hydroxy-4-[(4-morpholin-4-ylphenyl)iminomethyl]-1-oxoisoquinolin-2-yl]benzoate
CID 3603965
N-[(E)-[2-(1,3-benzodioxol-5-ylmethyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 136575523
4-(1,3-benzodioxol-5-yliminomethyl)-3-hydroxy-2-(1,3-thiazol-2-yl)isoquinolin-1-one
CID 2390056

Frequently Asked Questions

What is the IUPAC name of butyl 4-[[2-(1,3-benzodioxol-5-ylmethyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]benzoate?
The IUPAC name of butyl 4-[[2-(1,3-benzodioxol-5-ylmethyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]benzoate (CID 3879666) is butyl 4-[[2-(1,3-benzodioxol-5-ylmethyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]benzoate.
What is the SMILES notation for butyl 4-[[2-(1,3-benzodioxol-5-ylmethyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]benzoate?
The canonical SMILES for butyl 4-[[2-(1,3-benzodioxol-5-ylmethyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]benzoate is CCCCOC(=O)c1ccc(/N=C/c2c(O)n(Cc3ccc4c(c3)OCO4)c(=O)c3ccccc23)cc1.
What is the InChIKey of butyl 4-[[2-(1,3-benzodioxol-5-ylmethyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]benzoate?
The InChIKey is XDASOLGCYHGYNJ-OKCVXOCRSA-N. The full InChI is InChI=1S/C29H26N2O6/c1-2-3-14-35-29(34)20-9-11-21(12-10-20)30-16-24-22-6-4-5-7-23(22)27(32)31(28(24)33)17-19-8-13-25-26(15-19)37-18-36-25/h4-13,15-16,33H,2-3,14,17-18H2,1H3/b30-16+.
What are the key properties of butyl 4-[[2-(1,3-benzodioxol-5-ylmethyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]benzoate?
butyl 4-[[2-(1,3-benzodioxol-5-ylmethyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]benzoate has a molecular weight of 498.54 g/mol, XLogP of 5.19, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[[2-(1,3-benzodioxol-5-ylmethyl)-3-hydroxy-1-oxoisoquinolin-4-yl]methylideneamino]benzoate is sourced from PubChem (CID 3879666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).