2-benzyl-4-ethyl-5-[1-[1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]piperidin-4-yl]-1,2,4-triazol-3-one

C28H33N5O3 — CID 121115517

IUPAC2-benzyl-4-ethyl-5-[1-[1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]piperidin-4-yl]-1,2,4-triazol-3-one
SMILESCCn1c(C2CCN(C(=O)C3CC(=O)N(c4ccc(C)cc4)C3)CC2)nn(Cc2ccccc2)c1=O
InChIInChI=1S/C28H33N5O3/c1-3-31-26(29-33(28(31)36)18-21-7-5-4-6-8-21)22-13-15-30(16-14-22)27(35)23-17-25(34)32(19-23)24-11-9-20(2)10-12-24/h4-12,22-23H,3,13-19H2,1-2H3
InChIKeyMZMDLXWGKULTBC-UHFFFAOYSA-N
MW487.60 g/mol
LogP3.18
Rot. Bonds6

About 2-benzyl-4-ethyl-5-[1-[1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]piperidin-4-yl]-1,2,4-triazol-3-one

2-benzyl-4-ethyl-5-[1-[1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]piperidin-4-yl]-1,2,4-triazol-3-one (PubChem CID 121115517) has the molecular formula C28H33N5O3 and a molecular weight of 487.60 g/mol. Its IUPAC name is 2-benzyl-4-ethyl-5-[1-[1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]piperidin-4-yl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-benzyl-4-ethyl-5-[1-[1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]piperidin-4-yl]-1,2,4-triazol-3-one
PubChem CID121115517
Molecular FormulaC28H33N5O3
Molecular Weight487.60 g/mol
Exact Mass487.26
IUPAC Name2-benzyl-4-ethyl-5-[1-[1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]piperidin-4-yl]-1,2,4-triazol-3-one
SMILESCCn1c(C2CCN(C(=O)C3CC(=O)N(c4ccc(C)cc4)C3)CC2)nn(Cc2ccccc2)c1=O
InChIInChI=1S/C28H33N5O3/c1-3-31-26(29-33(28(31)36)18-21-7-5-4-6-8-21)22-13-15-30(16-14-22)27(35)23-17-25(34)32(19-23)24-11-9-20(2)10-12-24/h4-12,22-23H,3,13-19H2,1-2H3
InChIKeyMZMDLXWGKULTBC-UHFFFAOYSA-N
XLogP3.18
TPSA80.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.60
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-benzyl-4-ethyl-5-[1-[1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]piperidin-4-yl]-1,2,4-triazol-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-benzyl-5-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-4-ethyl-1,2,4-triazol-3-one
CID 121115397
4-(4-benzylpiperidine-1-carbonyl)-1-(4-methylphenyl)pyrrolidin-2-one
CID 2963137
4-(1-benzyl-4-ethyl-5-oxo-1,2,4-triazol-3-yl)-N-propan-2-ylpiperidine-1-carboxamide
CID 121115636
2-[1-[1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]piperidin-4-yl]acetic acid
CID 119178799
(4R)-4-(4-benzylpiperazine-1-carbonyl)-1-(4-ethylphenyl)pyrrolidin-2-one
CID 9388978
2-benzyl-4-ethyl-5-[1-(2-ethylsulfanylbenzoyl)piperidin-4-yl]-1,2,4-triazol-3-one
CID 121115527
4-(3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)-1-(4-methylphenyl)pyrrolidin-2-one
CID 119638509
5-[1-[1-(4-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]piperidin-4-yl]-4-cyclopropyl-2-methyl-1,2,4-triazol-3-one
CID 90540721
4-[4-(methylamino)piperidine-1-carbonyl]-1-(4-methylphenyl)pyrrolidin-2-one;hydrochloride
CID 119563164
2-benzyl-5-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-4-ethyl-1,2,4-triazol-3-one
CID 121118255
2-benzyl-4-ethyl-5-[1-(2-nitrobenzoyl)piperidin-4-yl]-1,2,4-triazol-3-one
CID 121115451
2-benzyl-5-[1-(2,4-difluorobenzoyl)piperidin-4-yl]-4-ethyl-1,2,4-triazol-3-one
CID 121115530

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-4-ethyl-5-[1-[1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]piperidin-4-yl]-1,2,4-triazol-3-one?
The IUPAC name of 2-benzyl-4-ethyl-5-[1-[1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]piperidin-4-yl]-1,2,4-triazol-3-one (CID 121115517) is 2-benzyl-4-ethyl-5-[1-[1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]piperidin-4-yl]-1,2,4-triazol-3-one.
What is the SMILES notation for 2-benzyl-4-ethyl-5-[1-[1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]piperidin-4-yl]-1,2,4-triazol-3-one?
The canonical SMILES for 2-benzyl-4-ethyl-5-[1-[1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]piperidin-4-yl]-1,2,4-triazol-3-one is CCn1c(C2CCN(C(=O)C3CC(=O)N(c4ccc(C)cc4)C3)CC2)nn(Cc2ccccc2)c1=O.
What is the InChIKey of 2-benzyl-4-ethyl-5-[1-[1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]piperidin-4-yl]-1,2,4-triazol-3-one?
The InChIKey is MZMDLXWGKULTBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N5O3/c1-3-31-26(29-33(28(31)36)18-21-7-5-4-6-8-21)22-13-15-30(16-14-22)27(35)23-17-25(34)32(19-23)24-11-9-20(2)10-12-24/h4-12,22-23H,3,13-19H2,1-2H3.
What are the key properties of 2-benzyl-4-ethyl-5-[1-[1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]piperidin-4-yl]-1,2,4-triazol-3-one?
2-benzyl-4-ethyl-5-[1-[1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]piperidin-4-yl]-1,2,4-triazol-3-one has a molecular weight of 487.60 g/mol, XLogP of 3.18, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-4-ethyl-5-[1-[1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]piperidin-4-yl]-1,2,4-triazol-3-one is sourced from PubChem (CID 121115517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).