5-[1-[1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]piperidin-3-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one

C24H33N5O3 — CID 90541259

IUPAC5-[1-[1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]piperidin-3-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one
SMILESCc1ccc(N2CC(C(=O)N3CCCC(c4nn(C)c(=O)n4C(C)C)C3)CC2=O)cc1C
InChIInChI=1S/C24H33N5O3/c1-15(2)29-22(25-26(5)24(29)32)18-7-6-10-27(13-18)23(31)19-12-21(30)28(14-19)20-9-8-16(3)17(4)11-20/h8-9,11,15,18-19H,6-7,10,12-14H2,1-5H3
InChIKeyZLBNTAQKXRZMKT-UHFFFAOYSA-N
MW439.56 g/mol
LogP2.54
Rot. Bonds4

About 5-[1-[1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]piperidin-3-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one

5-[1-[1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]piperidin-3-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one (PubChem CID 90541259) has the molecular formula C24H33N5O3 and a molecular weight of 439.56 g/mol. Its IUPAC name is 5-[1-[1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]piperidin-3-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-[1-[1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]piperidin-3-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one
PubChem CID90541259
Molecular FormulaC24H33N5O3
Molecular Weight439.56 g/mol
Exact Mass439.26
IUPAC Name5-[1-[1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]piperidin-3-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one
SMILESCc1ccc(N2CC(C(=O)N3CCCC(c4nn(C)c(=O)n4C(C)C)C3)CC2=O)cc1C
InChIInChI=1S/C24H33N5O3/c1-15(2)29-22(25-26(5)24(29)32)18-7-6-10-27(13-18)23(31)19-12-21(30)28(14-19)20-9-8-16(3)17(4)11-20/h8-9,11,15,18-19H,6-7,10,12-14H2,1-5H3
InChIKeyZLBNTAQKXRZMKT-UHFFFAOYSA-N
XLogP2.54
TPSA80.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.56
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(4R)-1-(3,4-dimethylphenyl)-4-[(3R)-3-methylpiperidine-1-carbonyl]pyrrolidin-2-one
CID 9392063
1-(3,4-dimethylphenyl)-4-(piperidine-1-carbonyl)pyrrolidin-2-one
CID 6461557
1-(3,4-dimethylphenyl)-4-[3-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]piperidine-1-carbonyl]pyrrolidin-2-one
CID 90540191
(4R)-1-(3,4-dimethylphenyl)-4-[(3S,5S)-3,5-dimethylpiperidine-1-carbonyl]pyrrolidin-2-one
CID 9392799
1-(3,4-dimethylphenyl)-4-[3-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]piperidine-1-carbonyl]pyrrolidin-2-one
CID 121069439
(4S)-1-(3-chloro-4-methylphenyl)-4-[(3R)-3-methylpiperidine-1-carbonyl]pyrrolidin-2-one
CID 9351913
4-(4-cyclopropylidenepiperidine-1-carbonyl)-1-(3,4-dimethylphenyl)pyrrolidin-2-one
CID 121186906
1-(3-fluoro-4-methylphenyl)-4-(3-methylpiperidine-1-carbonyl)pyrrolidin-2-one
CID 42939807
4-[3-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-1-carbonyl]-1-(3,4-dimethylphenyl)pyrrolidin-2-one
CID 90641553
(4S)-4-(2-cyclopropyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl)-1-(3,4-dimethylphenyl)pyrrolidin-2-one
CID 129357381
4-[3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]piperidine-1-carbonyl]-1-(3,4-dimethylphenyl)pyrrolidin-2-one
CID 121069034
4-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)azetidine-1-carbonyl]-1-(3,4-dimethylphenyl)pyrrolidin-2-one
CID 121092639

Frequently Asked Questions

What is the IUPAC name of 5-[1-[1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]piperidin-3-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one?
The IUPAC name of 5-[1-[1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]piperidin-3-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one (CID 90541259) is 5-[1-[1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]piperidin-3-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one.
What is the SMILES notation for 5-[1-[1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]piperidin-3-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one?
The canonical SMILES for 5-[1-[1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]piperidin-3-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one is Cc1ccc(N2CC(C(=O)N3CCCC(c4nn(C)c(=O)n4C(C)C)C3)CC2=O)cc1C.
What is the InChIKey of 5-[1-[1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]piperidin-3-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one?
The InChIKey is ZLBNTAQKXRZMKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N5O3/c1-15(2)29-22(25-26(5)24(29)32)18-7-6-10-27(13-18)23(31)19-12-21(30)28(14-19)20-9-8-16(3)17(4)11-20/h8-9,11,15,18-19H,6-7,10,12-14H2,1-5H3.
What are the key properties of 5-[1-[1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]piperidin-3-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one?
5-[1-[1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]piperidin-3-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one has a molecular weight of 439.56 g/mol, XLogP of 2.54, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]piperidin-3-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one is sourced from PubChem (CID 90541259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).