3-[[5-[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]methyl]quinazolin-4-one

C23H21N5O3 — CID 95066034

IUPAC3-[[5-[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]methyl]quinazolin-4-one
SMILESCc1ccc(N2C[C@@H](c3nc(Cn4cnc5ccccc5c4=O)no3)CC2=O)cc1C
InChIInChI=1S/C23H21N5O3/c1-14-7-8-17(9-15(14)2)28-11-16(10-21(28)29)22-25-20(26-31-22)12-27-13-24-19-6-4-3-5-18(19)23(27)30/h3-9,13,16H,10-12H2,1-2H3/t16-/m0/s1
InChIKeyYMRIWTVSWLIHSQ-INIZCTEOSA-N
MW415.45 g/mol
LogP2.97
Rot. Bonds4

About 3-[[5-[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]methyl]quinazolin-4-one

3-[[5-[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]methyl]quinazolin-4-one (PubChem CID 95066034) has the molecular formula C23H21N5O3 and a molecular weight of 415.45 g/mol. Its IUPAC name is 3-[[5-[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]methyl]quinazolin-4-one.

Molecular Properties

Compound Name3-[[5-[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]methyl]quinazolin-4-one
PubChem CID95066034
Molecular FormulaC23H21N5O3
Molecular Weight415.45 g/mol
Exact Mass415.16
IUPAC Name3-[[5-[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]methyl]quinazolin-4-one
SMILESCc1ccc(N2C[C@@H](c3nc(Cn4cnc5ccccc5c4=O)no3)CC2=O)cc1C
InChIInChI=1S/C23H21N5O3/c1-14-7-8-17(9-15(14)2)28-11-16(10-21(28)29)22-25-20(26-31-22)12-27-13-24-19-6-4-3-5-18(19)23(27)30/h3-9,13,16H,10-12H2,1-2H3/t16-/m0/s1
InChIKeyYMRIWTVSWLIHSQ-INIZCTEOSA-N
XLogP2.97
TPSA94.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.45
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-[[5-[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]methyl]-2-methylquinazolin-4-one
CID 95066022
4-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-(3,4-dimethylphenyl)pyrrolidin-2-one
CID 16956788
7-bromo-3-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]quinazolin-4-one
CID 78961073
1-(4-fluoro-3-methylphenyl)-4-[3-[(3-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one
CID 126780599
(4S)-4-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-(3,4-dimethylphenyl)pyrrolidin-2-one
CID 41015909
(4S)-4-(3-ethyl-1,2,4-oxadiazol-5-yl)-1-(4-ethylphenyl)pyrrolidin-2-one
CID 93492650
1-(3,4-dimethylphenyl)-4-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one
CID 16956804
1-(3,4-dimethylphenyl)-4-[3-[3-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]azetidine-1-carbonyl]pyrrolidin-2-one
CID 121097589
(4S)-4-[3-[2-(benzenesulfonyl)ethyl]-1,2,4-oxadiazol-5-yl]-1-(4-methylphenyl)pyrrolidin-2-one
CID 95050531
3-[[5-(3-methyl-4-nitrophenyl)-1,2,4-oxadiazol-3-yl]methyl]quinazolin-4-one
CID 46361311
N-[4-[5-[1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethanesulfonamide
CID 46380460
1-(3,4-dimethoxyphenyl)-4-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one
CID 16955931

Frequently Asked Questions

What is the IUPAC name of 3-[[5-[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]methyl]quinazolin-4-one?
The IUPAC name of 3-[[5-[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]methyl]quinazolin-4-one (CID 95066034) is 3-[[5-[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]methyl]quinazolin-4-one.
What is the SMILES notation for 3-[[5-[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]methyl]quinazolin-4-one?
The canonical SMILES for 3-[[5-[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]methyl]quinazolin-4-one is Cc1ccc(N2C[C@@H](c3nc(Cn4cnc5ccccc5c4=O)no3)CC2=O)cc1C.
What is the InChIKey of 3-[[5-[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]methyl]quinazolin-4-one?
The InChIKey is YMRIWTVSWLIHSQ-INIZCTEOSA-N. The full InChI is InChI=1S/C23H21N5O3/c1-14-7-8-17(9-15(14)2)28-11-16(10-21(28)29)22-25-20(26-31-22)12-27-13-24-19-6-4-3-5-18(19)23(27)30/h3-9,13,16H,10-12H2,1-2H3/t16-/m0/s1.
What are the key properties of 3-[[5-[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]methyl]quinazolin-4-one?
3-[[5-[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]methyl]quinazolin-4-one has a molecular weight of 415.45 g/mol, XLogP of 2.97, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]methyl]quinazolin-4-one is sourced from PubChem (CID 95066034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).