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

C24H23N5O3 — CID 95066022

IUPAC3-[[5-[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]methyl]-2-methylquinazolin-4-one
SMILESCc1ccc(N2C[C@@H](c3nc(Cn4c(C)nc5ccccc5c4=O)no3)CC2=O)cc1C
InChIInChI=1S/C24H23N5O3/c1-14-8-9-18(10-15(14)2)29-12-17(11-22(29)30)23-26-21(27-32-23)13-28-16(3)25-20-7-5-4-6-19(20)24(28)31/h4-10,17H,11-13H2,1-3H3/t17-/m0/s1
InChIKeyCAPVJEMADFCBLI-KRWDZBQOSA-N
MW429.48 g/mol
LogP3.27
Rot. Bonds4

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

3-[[5-[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]methyl]-2-methylquinazolin-4-one (PubChem CID 95066022) has the molecular formula C24H23N5O3 and a molecular weight of 429.48 g/mol. Its IUPAC name is 3-[[5-[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]methyl]-2-methylquinazolin-4-one.

Molecular Properties

Compound Name3-[[5-[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]methyl]-2-methylquinazolin-4-one
PubChem CID95066022
Molecular FormulaC24H23N5O3
Molecular Weight429.48 g/mol
Exact Mass429.18
IUPAC Name3-[[5-[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]methyl]-2-methylquinazolin-4-one
SMILESCc1ccc(N2C[C@@H](c3nc(Cn4c(C)nc5ccccc5c4=O)no3)CC2=O)cc1C
InChIInChI=1S/C24H23N5O3/c1-14-8-9-18(10-15(14)2)29-12-17(11-22(29)30)23-26-21(27-32-23)13-28-16(3)25-20-7-5-4-6-19(20)24(28)31/h4-10,17H,11-13H2,1-3H3/t17-/m0/s1
InChIKeyCAPVJEMADFCBLI-KRWDZBQOSA-N
XLogP3.27
TPSA94.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.48
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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]-2-methylquinazolin-4-one?
The IUPAC name of 3-[[5-[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]methyl]-2-methylquinazolin-4-one (CID 95066022) is 3-[[5-[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]methyl]-2-methylquinazolin-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]-2-methylquinazolin-4-one?
The canonical SMILES for 3-[[5-[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]methyl]-2-methylquinazolin-4-one is Cc1ccc(N2C[C@@H](c3nc(Cn4c(C)nc5ccccc5c4=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]-2-methylquinazolin-4-one?
The InChIKey is CAPVJEMADFCBLI-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H23N5O3/c1-14-8-9-18(10-15(14)2)29-12-17(11-22(29)30)23-26-21(27-32-23)13-28-16(3)25-20-7-5-4-6-19(20)24(28)31/h4-10,17H,11-13H2,1-3H3/t17-/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]-2-methylquinazolin-4-one?
3-[[5-[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]methyl]-2-methylquinazolin-4-one has a molecular weight of 429.48 g/mol, XLogP of 3.27, 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]-2-methylquinazolin-4-one is sourced from PubChem (CID 95066022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).