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

C18H18N6O4 — CID 134554963

IUPAC3-[2-(4-methoxyphenyl)ethyl]-5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,3,4-oxadiazol-2-one
SMILESCOc1ccc(CCn2nc(Cn3cnc4ncn(C)c4c3=O)oc2=O)cc1
InChIInChI=1S/C18H18N6O4/c1-22-10-19-16-15(22)17(25)23(11-20-16)9-14-21-24(18(26)28-14)8-7-12-3-5-13(27-2)6-4-12/h3-6,10-11H,7-9H2,1-2H3
InChIKeyXQVDMHKTSFSEMQ-UHFFFAOYSA-N
MW382.38 g/mol
LogP0.58
Rot. Bonds6

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

3-[2-(4-methoxyphenyl)ethyl]-5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,3,4-oxadiazol-2-one (PubChem CID 134554963) has the molecular formula C18H18N6O4 and a molecular weight of 382.38 g/mol. Its IUPAC name is 3-[2-(4-methoxyphenyl)ethyl]-5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,3,4-oxadiazol-2-one.

Molecular Properties

Compound Name3-[2-(4-methoxyphenyl)ethyl]-5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,3,4-oxadiazol-2-one
PubChem CID134554963
Molecular FormulaC18H18N6O4
Molecular Weight382.38 g/mol
Exact Mass382.14
IUPAC Name3-[2-(4-methoxyphenyl)ethyl]-5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,3,4-oxadiazol-2-one
SMILESCOc1ccc(CCn2nc(Cn3cnc4ncn(C)c4c3=O)oc2=O)cc1
InChIInChI=1S/C18H18N6O4/c1-22-10-19-16-15(22)17(25)23(11-20-16)9-14-21-24(18(26)28-14)8-7-12-3-5-13(27-2)6-4-12/h3-6,10-11H,7-9H2,1-2H3
InChIKeyXQVDMHKTSFSEMQ-UHFFFAOYSA-N
XLogP0.58
TPSA109.97 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.38
LogP ≤ 50.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

5-[(7-methyl-6-oxopurin-1-yl)methyl]-3-[2-(4-propan-2-ylphenyl)ethyl]-1,3,4-oxadiazol-2-one
CID 142357972
3-[2-(4-ethynylphenyl)ethyl]-5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,3,4-oxadiazol-2-one
CID 158010615
3-[2-(4-chloro-3-methylphenyl)ethyl]-5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,3,4-oxadiazol-2-one
CID 134540747
3-[2-(4-bromo-3-chlorophenyl)ethyl]-5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,3,4-oxadiazol-2-one
CID 134540880
5-[(7-methyl-6-oxopurin-1-yl)methyl]-3-[(2S)-2-(4-methylphenyl)propyl]-1,3,4-oxadiazol-2-one
CID 158296029
3-[2-(4-chlorophenyl)propyl]-5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,3,4-oxadiazol-2-one
CID 139486699
3-[(2R)-2-(4-bromophenyl)-2-fluoroethyl]-5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,3,4-oxadiazol-2-one
CID 134540887
(1-methylindol-5-yl)boronic acid;2-(1-methylindol-5-yl)ethanol;3-[2-(1-methylindol-5-yl)ethyl]-5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,3,4-oxadiazol-2-one;methyl 2-(1-methylindol-5-yl)acetate;5-[(7-methyl-6-oxopurin-1-yl)methyl]-3H-1,3,4-oxadiazol-2-one
CID 160702577
5-(chloromethyl)-3-[2-(4-chlorophenyl)ethyl]-1,3,4-oxadiazol-2-one;3-[2-(4-chlorophenyl)ethyl]-5-[[3-[(4-methoxyphenyl)methyl]-4-oxoimidazo[4,5-d]pyridazin-5-yl]methyl]-1,3,4-oxadiazol-2-one;1-[(4-methoxyphenyl)methyl]-6H-imidazo[4,5-d]pyridazin-7-one
CID 157058416
3-[(2S)-2-fluoro-2-[6-[1-[[4-[(2R)-2-fluoro-2-naphthalen-2-ylethyl]-5-oxo-1,3,4-oxadiazol-2-yl]methyl]-7-methyl-6-oxopurin-8-yl]naphthalen-2-yl]ethyl]-5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,3,4-oxadiazol-2-one
CID 134555057
3-[3-(4-chlorophenyl)cyclobutyl]-5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,3,4-oxadiazol-2-one
CID 134540749
1-(2-bromoethyl)-4-chlorobenzene;3-[2-(4-chlorophenyl)ethyl]-5-[(5-methyl-4-oxopyrido[2,3-d]pyrimidin-3-yl)methyl]-1,3,4-oxadiazol-2-one;5-[(5-methyl-4-oxopyrido[2,3-d]pyrimidin-3-yl)methyl]-3H-1,3,4-oxadiazol-2-one
CID 159089637

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-methoxyphenyl)ethyl]-5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,3,4-oxadiazol-2-one?
The IUPAC name of 3-[2-(4-methoxyphenyl)ethyl]-5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,3,4-oxadiazol-2-one (CID 134554963) is 3-[2-(4-methoxyphenyl)ethyl]-5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,3,4-oxadiazol-2-one.
What is the SMILES notation for 3-[2-(4-methoxyphenyl)ethyl]-5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,3,4-oxadiazol-2-one?
The canonical SMILES for 3-[2-(4-methoxyphenyl)ethyl]-5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,3,4-oxadiazol-2-one is COc1ccc(CCn2nc(Cn3cnc4ncn(C)c4c3=O)oc2=O)cc1.
What is the InChIKey of 3-[2-(4-methoxyphenyl)ethyl]-5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,3,4-oxadiazol-2-one?
The InChIKey is XQVDMHKTSFSEMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N6O4/c1-22-10-19-16-15(22)17(25)23(11-20-16)9-14-21-24(18(26)28-14)8-7-12-3-5-13(27-2)6-4-12/h3-6,10-11H,7-9H2,1-2H3.
What are the key properties of 3-[2-(4-methoxyphenyl)ethyl]-5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,3,4-oxadiazol-2-one?
3-[2-(4-methoxyphenyl)ethyl]-5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,3,4-oxadiazol-2-one has a molecular weight of 382.38 g/mol, XLogP of 0.58, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-methoxyphenyl)ethyl]-5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,3,4-oxadiazol-2-one is sourced from PubChem (CID 134554963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).