1-butyl-7-(2-oxopropyl)-3-propylpurine-2,6-dione;4-(3-cyclopentyloxy-4-methoxyphenyl)pyrrolidin-2-one

C31H43N5O6 — CID 159759788

IUPAC1-butyl-7-(2-oxopropyl)-3-propylpurine-2,6-dione;4-(3-cyclopentyloxy-4-methoxyphenyl)pyrrolidin-2-one
SMILESCCCCn1c(=O)c2c(ncn2CC(C)=O)n(CCC)c1=O.COc1ccc(C2CNC(=O)C2)cc1OC1CCCC1
InChIInChI=1S/C16H21NO3.C15H22N4O3/c1-19-14-7-6-11(12-9-16(18)17-10-12)8-15(14)20-13-4-2-3-5-13;1-4-6-8-19-14(21)12-13(18(7-5-2)15(19)22)16-10-17(12)9-11(3)20/h6-8,12-13H,2-5,9-10H2,1H3,(H,17,18);10H,4-9H2,1-3H3
InChIKeyNESOWYTUBTYONL-UHFFFAOYSA-N
MW581.71 g/mol
LogP3.78
Rot. Bonds11

About 1-butyl-7-(2-oxopropyl)-3-propylpurine-2,6-dione;4-(3-cyclopentyloxy-4-methoxyphenyl)pyrrolidin-2-one

1-butyl-7-(2-oxopropyl)-3-propylpurine-2,6-dione;4-(3-cyclopentyloxy-4-methoxyphenyl)pyrrolidin-2-one (PubChem CID 159759788) has the molecular formula C31H43N5O6 and a molecular weight of 581.71 g/mol. Its IUPAC name is 1-butyl-7-(2-oxopropyl)-3-propylpurine-2,6-dione;4-(3-cyclopentyloxy-4-methoxyphenyl)pyrrolidin-2-one.

Molecular Properties

Compound Name1-butyl-7-(2-oxopropyl)-3-propylpurine-2,6-dione;4-(3-cyclopentyloxy-4-methoxyphenyl)pyrrolidin-2-one
PubChem CID159759788
Molecular FormulaC31H43N5O6
Molecular Weight581.71 g/mol
Exact Mass581.32
IUPAC Name1-butyl-7-(2-oxopropyl)-3-propylpurine-2,6-dione;4-(3-cyclopentyloxy-4-methoxyphenyl)pyrrolidin-2-one
SMILESCCCCn1c(=O)c2c(ncn2CC(C)=O)n(CCC)c1=O.COc1ccc(C2CNC(=O)C2)cc1OC1CCCC1
InChIInChI=1S/C16H21NO3.C15H22N4O3/c1-19-14-7-6-11(12-9-16(18)17-10-12)8-15(14)20-13-4-2-3-5-13;1-4-6-8-19-14(21)12-13(18(7-5-2)15(19)22)16-10-17(12)9-11(3)20/h6-8,12-13H,2-5,9-10H2,1H3,(H,17,18);10H,4-9H2,1-3H3
InChIKeyNESOWYTUBTYONL-UHFFFAOYSA-N
XLogP3.78
TPSA126.45 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.71
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-7-(2-oxopropyl)-3-propylpurine-2,6-dione;4-(3-cyclopentyloxy-4-methoxyphenyl)pyrrolidin-2-one?
The IUPAC name of 1-butyl-7-(2-oxopropyl)-3-propylpurine-2,6-dione;4-(3-cyclopentyloxy-4-methoxyphenyl)pyrrolidin-2-one (CID 159759788) is 1-butyl-7-(2-oxopropyl)-3-propylpurine-2,6-dione;4-(3-cyclopentyloxy-4-methoxyphenyl)pyrrolidin-2-one.
What is the SMILES notation for 1-butyl-7-(2-oxopropyl)-3-propylpurine-2,6-dione;4-(3-cyclopentyloxy-4-methoxyphenyl)pyrrolidin-2-one?
The canonical SMILES for 1-butyl-7-(2-oxopropyl)-3-propylpurine-2,6-dione;4-(3-cyclopentyloxy-4-methoxyphenyl)pyrrolidin-2-one is CCCCn1c(=O)c2c(ncn2CC(C)=O)n(CCC)c1=O.COc1ccc(C2CNC(=O)C2)cc1OC1CCCC1.
What is the InChIKey of 1-butyl-7-(2-oxopropyl)-3-propylpurine-2,6-dione;4-(3-cyclopentyloxy-4-methoxyphenyl)pyrrolidin-2-one?
The InChIKey is NESOWYTUBTYONL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3.C15H22N4O3/c1-19-14-7-6-11(12-9-16(18)17-10-12)8-15(14)20-13-4-2-3-5-13;1-4-6-8-19-14(21)12-13(18(7-5-2)15(19)22)16-10-17(12)9-11(3)20/h6-8,12-13H,2-5,9-10H2,1H3,(H,17,18);10H,4-9H2,1-3H3.
What are the key properties of 1-butyl-7-(2-oxopropyl)-3-propylpurine-2,6-dione;4-(3-cyclopentyloxy-4-methoxyphenyl)pyrrolidin-2-one?
1-butyl-7-(2-oxopropyl)-3-propylpurine-2,6-dione;4-(3-cyclopentyloxy-4-methoxyphenyl)pyrrolidin-2-one has a molecular weight of 581.71 g/mol, XLogP of 3.78, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-7-(2-oxopropyl)-3-propylpurine-2,6-dione;4-(3-cyclopentyloxy-4-methoxyphenyl)pyrrolidin-2-one is sourced from PubChem (CID 159759788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).