4-[3-[4-(aminomethyl)phenyl]-1,2,4-oxadiazol-5-yl]-1-(3,5-dimethoxyphenyl)pyrrolidin-2-one;hydrochloride

C21H23ClN4O4 — CID 120893196

IUPAC4-[3-[4-(aminomethyl)phenyl]-1,2,4-oxadiazol-5-yl]-1-(3,5-dimethoxyphenyl)pyrrolidin-2-one;hydrochloride
SMILESCOc1cc(OC)cc(N2CC(c3nc(-c4ccc(CN)cc4)no3)CC2=O)c1.Cl
InChIInChI=1S/C21H22N4O4.ClH/c1-27-17-8-16(9-18(10-17)28-2)25-12-15(7-19(25)26)21-23-20(24-29-21)14-5-3-13(11-22)4-6-14;/h3-6,8-10,15H,7,11-12,22H2,1-2H3;1H
InChIKeyQKNDTXSBQOGOOC-UHFFFAOYSA-N
MW430.89 g/mol
LogP3.15
Rot. Bonds6

About 4-[3-[4-(aminomethyl)phenyl]-1,2,4-oxadiazol-5-yl]-1-(3,5-dimethoxyphenyl)pyrrolidin-2-one;hydrochloride

4-[3-[4-(aminomethyl)phenyl]-1,2,4-oxadiazol-5-yl]-1-(3,5-dimethoxyphenyl)pyrrolidin-2-one;hydrochloride (PubChem CID 120893196) has the molecular formula C21H23ClN4O4 and a molecular weight of 430.89 g/mol. Its IUPAC name is 4-[3-[4-(aminomethyl)phenyl]-1,2,4-oxadiazol-5-yl]-1-(3,5-dimethoxyphenyl)pyrrolidin-2-one;hydrochloride.

Molecular Properties

Compound Name4-[3-[4-(aminomethyl)phenyl]-1,2,4-oxadiazol-5-yl]-1-(3,5-dimethoxyphenyl)pyrrolidin-2-one;hydrochloride
PubChem CID120893196
Molecular FormulaC21H23ClN4O4
Molecular Weight430.89 g/mol
Exact Mass430.14
IUPAC Name4-[3-[4-(aminomethyl)phenyl]-1,2,4-oxadiazol-5-yl]-1-(3,5-dimethoxyphenyl)pyrrolidin-2-one;hydrochloride
SMILESCOc1cc(OC)cc(N2CC(c3nc(-c4ccc(CN)cc4)no3)CC2=O)c1.Cl
InChIInChI=1S/C21H22N4O4.ClH/c1-27-17-8-16(9-18(10-17)28-2)25-12-15(7-19(25)26)21-23-20(24-29-21)14-5-3-13(11-22)4-6-14;/h3-6,8-10,15H,7,11-12,22H2,1-2H3;1H
InChIKeyQKNDTXSBQOGOOC-UHFFFAOYSA-N
XLogP3.15
TPSA103.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.89
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-[3-[4-(aminomethyl)phenyl]-1,2,4-oxadiazol-5-yl]-1-(4-ethylphenyl)pyrrolidin-2-one;hydrochloride
CID 120892896
4-[3-[4-(aminomethyl)phenyl]-1,2,4-oxadiazol-5-yl]-1-(4-propylphenyl)pyrrolidin-2-one
CID 120893123
(4R)-1-(3-chlorophenyl)-4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one
CID 42586088
4-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-1-(4-methoxyphenyl)pyrrolidin-2-one
CID 16955961
1-(4-methoxyphenyl)-4-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-2-one
CID 16955954
1-(3-chlorophenyl)-4-[3-[4-(4-methoxyphenoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one
CID 46378617
1-(3,4-dimethoxyphenyl)-4-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one
CID 16955942
4-[3-[4-(2-ethyl-1,3-thiazol-4-yl)phenyl]-1,2,4-oxadiazol-5-yl]-1-(4-methoxyphenyl)pyrrolidin-2-one
CID 46384857
(4S)-4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-(3,4-dimethoxyphenyl)pyrrolidin-2-one
CID 41014966
(4R)-4-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-1-(3,4-dimethoxyphenyl)pyrrolidin-2-one
CID 41015008
4-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-(4-methylphenyl)pyrrolidin-2-one
CID 42891589
(4R)-1-(4-ethylphenyl)-4-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-2-one
CID 41455288

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-(aminomethyl)phenyl]-1,2,4-oxadiazol-5-yl]-1-(3,5-dimethoxyphenyl)pyrrolidin-2-one;hydrochloride?
The IUPAC name of 4-[3-[4-(aminomethyl)phenyl]-1,2,4-oxadiazol-5-yl]-1-(3,5-dimethoxyphenyl)pyrrolidin-2-one;hydrochloride (CID 120893196) is 4-[3-[4-(aminomethyl)phenyl]-1,2,4-oxadiazol-5-yl]-1-(3,5-dimethoxyphenyl)pyrrolidin-2-one;hydrochloride.
What is the SMILES notation for 4-[3-[4-(aminomethyl)phenyl]-1,2,4-oxadiazol-5-yl]-1-(3,5-dimethoxyphenyl)pyrrolidin-2-one;hydrochloride?
The canonical SMILES for 4-[3-[4-(aminomethyl)phenyl]-1,2,4-oxadiazol-5-yl]-1-(3,5-dimethoxyphenyl)pyrrolidin-2-one;hydrochloride is COc1cc(OC)cc(N2CC(c3nc(-c4ccc(CN)cc4)no3)CC2=O)c1.Cl.
What is the InChIKey of 4-[3-[4-(aminomethyl)phenyl]-1,2,4-oxadiazol-5-yl]-1-(3,5-dimethoxyphenyl)pyrrolidin-2-one;hydrochloride?
The InChIKey is QKNDTXSBQOGOOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O4.ClH/c1-27-17-8-16(9-18(10-17)28-2)25-12-15(7-19(25)26)21-23-20(24-29-21)14-5-3-13(11-22)4-6-14;/h3-6,8-10,15H,7,11-12,22H2,1-2H3;1H.
What are the key properties of 4-[3-[4-(aminomethyl)phenyl]-1,2,4-oxadiazol-5-yl]-1-(3,5-dimethoxyphenyl)pyrrolidin-2-one;hydrochloride?
4-[3-[4-(aminomethyl)phenyl]-1,2,4-oxadiazol-5-yl]-1-(3,5-dimethoxyphenyl)pyrrolidin-2-one;hydrochloride has a molecular weight of 430.89 g/mol, XLogP of 3.15, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-(aminomethyl)phenyl]-1,2,4-oxadiazol-5-yl]-1-(3,5-dimethoxyphenyl)pyrrolidin-2-one;hydrochloride is sourced from PubChem (CID 120893196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).