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

C23H27N5O6 — CID 55557841

IUPAC(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCCCCn1c(=O)[nH]c(=O)c2c1nc(COC(=O)C1CC(=O)N(c3cccc(OC)c3)C1)n2C
InChIInChI=1S/C23H27N5O6/c1-4-5-9-27-20-19(21(30)25-23(27)32)26(2)17(24-20)13-34-22(31)14-10-18(29)28(12-14)15-7-6-8-16(11-15)33-3/h6-8,11,14H,4-5,9-10,12-13H2,1-3H3,(H,25,30,32)
InChIKeyCTYQNJWMINBQIV-UHFFFAOYSA-N
MW469.50 g/mol
LogP1.33
Rot. Bonds8

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

(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 55557841) has the molecular formula C23H27N5O6 and a molecular weight of 469.50 g/mol. Its IUPAC name is (3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
PubChem CID55557841
Molecular FormulaC23H27N5O6
Molecular Weight469.50 g/mol
Exact Mass469.20
IUPAC Name(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCCCCn1c(=O)[nH]c(=O)c2c1nc(COC(=O)C1CC(=O)N(c3cccc(OC)c3)C1)n2C
InChIInChI=1S/C23H27N5O6/c1-4-5-9-27-20-19(21(30)25-23(27)32)26(2)17(24-20)13-34-22(31)14-10-18(29)28(12-14)15-7-6-8-16(11-15)33-3/h6-8,11,14H,4-5,9-10,12-13H2,1-3H3,(H,25,30,32)
InChIKeyCTYQNJWMINBQIV-UHFFFAOYSA-N
XLogP1.33
TPSA128.52 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.50
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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Launch Full Analysis

Related Compounds

(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 1-(2-fluorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 51110328
trans-(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl (1S,2S)-2-methylcyclopropane-1-carboxylate
CID 9230521
(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 3-methoxybenzoate
CID 7503927
(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 1-(furan-2-carbonyl)piperidine-4-carboxylate
CID 55403632
(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 1-(4-fluorobenzoyl)piperidine-4-carboxylate
CID 55393985
(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 46827900
(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 3-(2-oxopyrrolidin-1-yl)benzoate
CID 46609827
(3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl 4-oxocyclohexane-1-carboxylate
CID 75468132
(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 2-ethylsulfonylbenzoate
CID 55404246
(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoate
CID 55404147
ethyl 1-[(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl]piperidine-4-carboxylate
CID 47011027
(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl (2E,4E)-hexa-2,4-dienoate
CID 7503987

Frequently Asked Questions

What is the IUPAC name of (3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of (3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate (CID 55557841) is (3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for (3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for (3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate is CCCCn1c(=O)[nH]c(=O)c2c1nc(COC(=O)C1CC(=O)N(c3cccc(OC)c3)C1)n2C.
What is the InChIKey of (3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is CTYQNJWMINBQIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O6/c1-4-5-9-27-20-19(21(30)25-23(27)32)26(2)17(24-20)13-34-22(31)14-10-18(29)28(12-14)15-7-6-8-16(11-15)33-3/h6-8,11,14H,4-5,9-10,12-13H2,1-3H3,(H,25,30,32).
What are the key properties of (3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate?
(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 469.50 g/mol, XLogP of 1.33, 8 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 1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 55557841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).