3-butyl-7-cyclopentyl-1-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]purine-2,6-dione

C23H26N6O3 — CID 2998198

IUPAC3-butyl-7-cyclopentyl-1-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]purine-2,6-dione
SMILESCCCCn1c(=O)n(Cc2nnc(-c3ccccc3)o2)c(=O)c2c1ncn2C1CCCC1
InChIInChI=1S/C23H26N6O3/c1-2-3-13-27-20-19(29(15-24-20)17-11-7-8-12-17)22(30)28(23(27)31)14-18-25-26-21(32-18)16-9-5-4-6-10-16/h4-6,9-10,15,17H,2-3,7-8,11-14H2,1H3
InChIKeyNOSQBOHDPVYFSE-UHFFFAOYSA-N
MW434.50 g/mol
LogP3.37
Rot. Bonds7

About 3-butyl-7-cyclopentyl-1-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]purine-2,6-dione

3-butyl-7-cyclopentyl-1-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]purine-2,6-dione (PubChem CID 2998198) has the molecular formula C23H26N6O3 and a molecular weight of 434.50 g/mol. Its IUPAC name is 3-butyl-7-cyclopentyl-1-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]purine-2,6-dione.

Molecular Properties

Compound Name3-butyl-7-cyclopentyl-1-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]purine-2,6-dione
PubChem CID2998198
Molecular FormulaC23H26N6O3
Molecular Weight434.50 g/mol
Exact Mass434.21
IUPAC Name3-butyl-7-cyclopentyl-1-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]purine-2,6-dione
SMILESCCCCn1c(=O)n(Cc2nnc(-c3ccccc3)o2)c(=O)c2c1ncn2C1CCCC1
InChIInChI=1S/C23H26N6O3/c1-2-3-13-27-20-19(29(15-24-20)17-11-7-8-12-17)22(30)28(23(27)31)14-18-25-26-21(32-18)16-9-5-4-6-10-16/h4-6,9-10,15,17H,2-3,7-8,11-14H2,1H3
InChIKeyNOSQBOHDPVYFSE-UHFFFAOYSA-N
XLogP3.37
TPSA100.74 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.50
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-butyl-7-cyclopentyl-1-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]purine-2,6-dione?
The IUPAC name of 3-butyl-7-cyclopentyl-1-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]purine-2,6-dione (CID 2998198) is 3-butyl-7-cyclopentyl-1-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]purine-2,6-dione.
What is the SMILES notation for 3-butyl-7-cyclopentyl-1-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]purine-2,6-dione?
The canonical SMILES for 3-butyl-7-cyclopentyl-1-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]purine-2,6-dione is CCCCn1c(=O)n(Cc2nnc(-c3ccccc3)o2)c(=O)c2c1ncn2C1CCCC1.
What is the InChIKey of 3-butyl-7-cyclopentyl-1-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]purine-2,6-dione?
The InChIKey is NOSQBOHDPVYFSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O3/c1-2-3-13-27-20-19(29(15-24-20)17-11-7-8-12-17)22(30)28(23(27)31)14-18-25-26-21(32-18)16-9-5-4-6-10-16/h4-6,9-10,15,17H,2-3,7-8,11-14H2,1H3.
What are the key properties of 3-butyl-7-cyclopentyl-1-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]purine-2,6-dione?
3-butyl-7-cyclopentyl-1-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]purine-2,6-dione has a molecular weight of 434.50 g/mol, XLogP of 3.37, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-7-cyclopentyl-1-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]purine-2,6-dione is sourced from PubChem (CID 2998198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).