3-[2-(4-chlorophenyl)propyl]-5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,3,4-oxadiazol-2-one

C18H17ClN6O3 — CID 139486699

IUPAC3-[2-(4-chlorophenyl)propyl]-5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,3,4-oxadiazol-2-one
SMILESCC(Cn1nc(Cn2cnc3ncn(C)c3c2=O)oc1=O)c1ccc(Cl)cc1
InChIInChI=1S/C18H17ClN6O3/c1-11(12-3-5-13(19)6-4-12)7-25-18(27)28-14(22-25)8-24-10-21-16-15(17(24)26)23(2)9-20-16/h3-6,9-11H,7-8H2,1-2H3
InChIKeyKBDWUWKNXJLWES-UHFFFAOYSA-N
MW400.83 g/mol
LogP1.79
Rot. Bonds5

About 3-[2-(4-chlorophenyl)propyl]-5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,3,4-oxadiazol-2-one

3-[2-(4-chlorophenyl)propyl]-5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,3,4-oxadiazol-2-one (PubChem CID 139486699) has the molecular formula C18H17ClN6O3 and a molecular weight of 400.83 g/mol. Its IUPAC name is 3-[2-(4-chlorophenyl)propyl]-5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,3,4-oxadiazol-2-one.

Molecular Properties

Compound Name3-[2-(4-chlorophenyl)propyl]-5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,3,4-oxadiazol-2-one
PubChem CID139486699
Molecular FormulaC18H17ClN6O3
Molecular Weight400.83 g/mol
Exact Mass400.11
IUPAC Name3-[2-(4-chlorophenyl)propyl]-5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,3,4-oxadiazol-2-one
SMILESCC(Cn1nc(Cn2cnc3ncn(C)c3c2=O)oc1=O)c1ccc(Cl)cc1
InChIInChI=1S/C18H17ClN6O3/c1-11(12-3-5-13(19)6-4-12)7-25-18(27)28-14(22-25)8-24-10-21-16-15(17(24)26)23(2)9-20-16/h3-6,9-11H,7-8H2,1-2H3
InChIKeyKBDWUWKNXJLWES-UHFFFAOYSA-N
XLogP1.79
TPSA100.74 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.83
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-chlorophenyl)propyl]-5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,3,4-oxadiazol-2-one?
The IUPAC name of 3-[2-(4-chlorophenyl)propyl]-5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,3,4-oxadiazol-2-one (CID 139486699) is 3-[2-(4-chlorophenyl)propyl]-5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,3,4-oxadiazol-2-one.
What is the SMILES notation for 3-[2-(4-chlorophenyl)propyl]-5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,3,4-oxadiazol-2-one?
The canonical SMILES for 3-[2-(4-chlorophenyl)propyl]-5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,3,4-oxadiazol-2-one is CC(Cn1nc(Cn2cnc3ncn(C)c3c2=O)oc1=O)c1ccc(Cl)cc1.
What is the InChIKey of 3-[2-(4-chlorophenyl)propyl]-5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,3,4-oxadiazol-2-one?
The InChIKey is KBDWUWKNXJLWES-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN6O3/c1-11(12-3-5-13(19)6-4-12)7-25-18(27)28-14(22-25)8-24-10-21-16-15(17(24)26)23(2)9-20-16/h3-6,9-11H,7-8H2,1-2H3.
What are the key properties of 3-[2-(4-chlorophenyl)propyl]-5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,3,4-oxadiazol-2-one?
3-[2-(4-chlorophenyl)propyl]-5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,3,4-oxadiazol-2-one has a molecular weight of 400.83 g/mol, XLogP of 1.79, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-chlorophenyl)propyl]-5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,3,4-oxadiazol-2-one is sourced from PubChem (CID 139486699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).