ethyl 4-[4-(4-cyclopentyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]-4-oxobutanoate

C19H30N4O4 — CID 121114843

IUPACethyl 4-[4-(4-cyclopentyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)N1CCC(c2nn(C)c(=O)n2C2CCCC2)CC1
InChIInChI=1S/C19H30N4O4/c1-3-27-17(25)9-8-16(24)22-12-10-14(11-13-22)18-20-21(2)19(26)23(18)15-6-4-5-7-15/h14-15H,3-13H2,1-2H3
InChIKeyQVEXJZVMOQUZED-UHFFFAOYSA-N
MW378.47 g/mol
LogP1.75
Rot. Bonds6

About ethyl 4-[4-(4-cyclopentyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]-4-oxobutanoate

ethyl 4-[4-(4-cyclopentyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]-4-oxobutanoate (PubChem CID 121114843) has the molecular formula C19H30N4O4 and a molecular weight of 378.47 g/mol. Its IUPAC name is ethyl 4-[4-(4-cyclopentyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[4-(4-cyclopentyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]-4-oxobutanoate
PubChem CID121114843
Molecular FormulaC19H30N4O4
Molecular Weight378.47 g/mol
Exact Mass378.23
IUPAC Nameethyl 4-[4-(4-cyclopentyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)N1CCC(c2nn(C)c(=O)n2C2CCCC2)CC1
InChIInChI=1S/C19H30N4O4/c1-3-27-17(25)9-8-16(24)22-12-10-14(11-13-22)18-20-21(2)19(26)23(18)15-6-4-5-7-15/h14-15H,3-13H2,1-2H3
InChIKeyQVEXJZVMOQUZED-UHFFFAOYSA-N
XLogP1.75
TPSA86.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 4-[4-(4-cyclopentyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]-4-oxobutanoate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 4-[4-(4-cyclopropyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]-3-oxobutanoate
CID 90542992
ethyl 4-[2-[4-(4-cyclopropyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]acetyl]piperazine-1-carboxylate
CID 90542981
N-[2-[4-(4-cyclopentyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]-2-oxoethyl]-N-methylmethanesulfonamide
CID 121115033
4-cyclopropyl-2-methyl-5-[1-(3-phenylpropanoyl)piperidin-4-yl]-1,2,4-triazol-3-one
CID 90540706
1-(4-chlorophenyl)-4-[4-(4-cyclopropyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]butane-1,4-dione
CID 90540603
4-cyclopropyl-2-methyl-5-[1-(4-phenylbutanoyl)piperidin-4-yl]-1,2,4-triazol-3-one
CID 90540707
4-cyclopentyl-2-methyl-5-[1-(4-methylthiophene-2-carbonyl)piperidin-4-yl]-1,2,4-triazol-3-one
CID 121115010
4-cyclopentyl-2-methyl-5-[1-(2,3,4-trimethoxybenzoyl)piperidin-4-yl]-1,2,4-triazol-3-one
CID 121115021
4-cyclopentyl-5-[1-(2,2-diphenylacetyl)piperidin-4-yl]-2-methyl-1,2,4-triazol-3-one
CID 121114929
4-cyclopentyl-2-methyl-5-[1-[1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]piperidin-4-yl]-1,2,4-triazol-3-one
CID 121118072
ethyl 4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-4-oxobutanoate
CID 58136060
4-cyclopentyl-2-methyl-5-[1-(5-methyl-1-phenylpyrazole-4-carbonyl)piperidin-4-yl]-1,2,4-triazol-3-one
CID 121114820

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(4-cyclopentyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]-4-oxobutanoate?
The IUPAC name of ethyl 4-[4-(4-cyclopentyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]-4-oxobutanoate (CID 121114843) is ethyl 4-[4-(4-cyclopentyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]-4-oxobutanoate.
What is the SMILES notation for ethyl 4-[4-(4-cyclopentyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]-4-oxobutanoate?
The canonical SMILES for ethyl 4-[4-(4-cyclopentyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]-4-oxobutanoate is CCOC(=O)CCC(=O)N1CCC(c2nn(C)c(=O)n2C2CCCC2)CC1.
What is the InChIKey of ethyl 4-[4-(4-cyclopentyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]-4-oxobutanoate?
The InChIKey is QVEXJZVMOQUZED-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4O4/c1-3-27-17(25)9-8-16(24)22-12-10-14(11-13-22)18-20-21(2)19(26)23(18)15-6-4-5-7-15/h14-15H,3-13H2,1-2H3.
What are the key properties of ethyl 4-[4-(4-cyclopentyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]-4-oxobutanoate?
ethyl 4-[4-(4-cyclopentyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]-4-oxobutanoate has a molecular weight of 378.47 g/mol, XLogP of 1.75, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(4-cyclopentyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]-4-oxobutanoate is sourced from PubChem (CID 121114843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).