(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 2-butyl-1,3-dioxoisoindole-5-carboxylate

C24H27N5O6 — CID 55399536

IUPAC(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 2-butyl-1,3-dioxoisoindole-5-carboxylate
SMILESCCCCN1C(=O)c2ccc(C(=O)OCc3nc4c(c(=O)[nH]c(=O)n4CCCC)n3C)cc2C1=O
InChIInChI=1S/C24H27N5O6/c1-4-6-10-28-19-18(20(30)26-24(28)34)27(3)17(25-19)13-35-23(33)14-8-9-15-16(12-14)22(32)29(21(15)31)11-7-5-2/h8-9,12H,4-7,10-11,13H2,1-3H3,(H,26,30,34)
InChIKeyGYIBWHIRFVVZRE-UHFFFAOYSA-N
MW481.51 g/mol
LogP1.98
Rot. Bonds9

About (3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 2-butyl-1,3-dioxoisoindole-5-carboxylate

(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 2-butyl-1,3-dioxoisoindole-5-carboxylate (PubChem CID 55399536) has the molecular formula C24H27N5O6 and a molecular weight of 481.51 g/mol. Its IUPAC name is (3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 2-butyl-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

Compound Name(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 2-butyl-1,3-dioxoisoindole-5-carboxylate
PubChem CID55399536
Molecular FormulaC24H27N5O6
Molecular Weight481.51 g/mol
Exact Mass481.20
IUPAC Name(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 2-butyl-1,3-dioxoisoindole-5-carboxylate
SMILESCCCCN1C(=O)c2ccc(C(=O)OCc3nc4c(c(=O)[nH]c(=O)n4CCCC)n3C)cc2C1=O
InChIInChI=1S/C24H27N5O6/c1-4-6-10-28-19-18(20(30)26-24(28)34)27(3)17(25-19)13-35-23(33)14-8-9-15-16(12-14)22(32)29(21(15)31)11-7-5-2/h8-9,12H,4-7,10-11,13H2,1-3H3,(H,26,30,34)
InChIKeyGYIBWHIRFVVZRE-UHFFFAOYSA-N
XLogP1.98
TPSA136.36 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.51
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 2-butyl-1,3-dioxoisoindole-5-carboxylate with MolForge

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Related Compounds

(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 4-ethylbenzoate
CID 7503989
(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 4-propan-2-ylbenzoate
CID 7506476
(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 3-ethoxy-4-propoxybenzoate
CID 55401162
(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 3,4,5-triethoxybenzoate
CID 55393783
(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoate
CID 55404147
(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 4-methylbenzoate
CID 18776681
(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 4-(1,2,4-triazol-1-ylmethyl)benzoate
CID 55502754
(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 3-chloro-4,5-dimethoxybenzoate
CID 55400627
(3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl benzoate
CID 4791325
(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 4-(prop-2-enylsulfamoyl)benzoate
CID 55403102
(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 4-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate
CID 55404150
(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 2-ethylsulfonylbenzoate
CID 55404246

Frequently Asked Questions

What is the IUPAC name of (3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 2-butyl-1,3-dioxoisoindole-5-carboxylate?
The IUPAC name of (3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 2-butyl-1,3-dioxoisoindole-5-carboxylate (CID 55399536) is (3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 2-butyl-1,3-dioxoisoindole-5-carboxylate.
What is the SMILES notation for (3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 2-butyl-1,3-dioxoisoindole-5-carboxylate?
The canonical SMILES for (3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 2-butyl-1,3-dioxoisoindole-5-carboxylate is CCCCN1C(=O)c2ccc(C(=O)OCc3nc4c(c(=O)[nH]c(=O)n4CCCC)n3C)cc2C1=O.
What is the InChIKey of (3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 2-butyl-1,3-dioxoisoindole-5-carboxylate?
The InChIKey is GYIBWHIRFVVZRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O6/c1-4-6-10-28-19-18(20(30)26-24(28)34)27(3)17(25-19)13-35-23(33)14-8-9-15-16(12-14)22(32)29(21(15)31)11-7-5-2/h8-9,12H,4-7,10-11,13H2,1-3H3,(H,26,30,34).
What are the key properties of (3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 2-butyl-1,3-dioxoisoindole-5-carboxylate?
(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 2-butyl-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 481.51 g/mol, XLogP of 1.98, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 2-butyl-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 55399536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).