(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 3-(2-oxopyrrolidin-1-yl)benzoate

C23H27N5O5 — CID 46609827

IUPAC(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 3-(2-oxopyrrolidin-1-yl)benzoate
SMILESCCCCn1c(=O)[nH]c(=O)c2c1nc(COC(=O)c1cccc(N3CCCC3=O)c1)n2CC
InChIInChI=1S/C23H27N5O5/c1-3-5-11-28-20-19(21(30)25-23(28)32)26(4-2)17(24-20)14-33-22(31)15-8-6-9-16(13-15)27-12-7-10-18(27)29/h6,8-9,13H,3-5,7,10-12,14H2,1-2H3,(H,25,30,32)
InChIKeyCEIBXLPTNKROBM-UHFFFAOYSA-N
MW453.50 g/mol
LogP2.19
Rot. Bonds8

About (3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 3-(2-oxopyrrolidin-1-yl)benzoate

(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 3-(2-oxopyrrolidin-1-yl)benzoate (PubChem CID 46609827) has the molecular formula C23H27N5O5 and a molecular weight of 453.50 g/mol. Its IUPAC name is (3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 3-(2-oxopyrrolidin-1-yl)benzoate.

Molecular Properties

Compound Name(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 3-(2-oxopyrrolidin-1-yl)benzoate
PubChem CID46609827
Molecular FormulaC23H27N5O5
Molecular Weight453.50 g/mol
Exact Mass453.20
IUPAC Name(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 3-(2-oxopyrrolidin-1-yl)benzoate
SMILESCCCCn1c(=O)[nH]c(=O)c2c1nc(COC(=O)c1cccc(N3CCCC3=O)c1)n2CC
InChIInChI=1S/C23H27N5O5/c1-3-5-11-28-20-19(21(30)25-23(28)32)26(4-2)17(24-20)14-33-22(31)15-8-6-9-16(13-15)27-12-7-10-18(27)29/h6,8-9,13H,3-5,7,10-12,14H2,1-2H3,(H,25,30,32)
InChIKeyCEIBXLPTNKROBM-UHFFFAOYSA-N
XLogP2.19
TPSA119.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.50
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 3-methoxybenzoate
CID 7503927
(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 3-(dimethylamino)benzoate
CID 7506606
(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 4-methylbenzoate
CID 18776681
(3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl benzoate
CID 4791325
(3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl 3-(dimethylamino)benzoate
CID 30280139
(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 2,3-dimethyl-1H-indole-5-carboxylate
CID 46827713
(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl butanoate
CID 7503949
(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 2-methyl-6-nitrobenzoate
CID 55459593
(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 55398007
(3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl 2-oxo-6-propan-2-yl-1H-pyridine-4-carboxylate
CID 75442772
(3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl 6-chloropyridine-3-carboxylate
CID 30280136
(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 4-ethylbenzoate
CID 7503989

Frequently Asked Questions

What is the IUPAC name of (3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 3-(2-oxopyrrolidin-1-yl)benzoate?
The IUPAC name of (3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 3-(2-oxopyrrolidin-1-yl)benzoate (CID 46609827) is (3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 3-(2-oxopyrrolidin-1-yl)benzoate.
What is the SMILES notation for (3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 3-(2-oxopyrrolidin-1-yl)benzoate?
The canonical SMILES for (3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 3-(2-oxopyrrolidin-1-yl)benzoate is CCCCn1c(=O)[nH]c(=O)c2c1nc(COC(=O)c1cccc(N3CCCC3=O)c1)n2CC.
What is the InChIKey of (3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 3-(2-oxopyrrolidin-1-yl)benzoate?
The InChIKey is CEIBXLPTNKROBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O5/c1-3-5-11-28-20-19(21(30)25-23(28)32)26(4-2)17(24-20)14-33-22(31)15-8-6-9-16(13-15)27-12-7-10-18(27)29/h6,8-9,13H,3-5,7,10-12,14H2,1-2H3,(H,25,30,32).
What are the key properties of (3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 3-(2-oxopyrrolidin-1-yl)benzoate?
(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 3-(2-oxopyrrolidin-1-yl)benzoate has a molecular weight of 453.50 g/mol, XLogP of 2.19, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 3-(2-oxopyrrolidin-1-yl)benzoate is sourced from PubChem (CID 46609827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).