methyl 1-[1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]piperidin-4-yl]triazole-4-carboxylate

C17H27N5O3 — CID 75456867

IUPACmethyl 1-[1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]piperidin-4-yl]triazole-4-carboxylate
SMILESCOC(=O)c1cn(C2CCN(CC(=O)N3CCC(C)CC3)CC2)nn1
InChIInChI=1S/C17H27N5O3/c1-13-3-9-21(10-4-13)16(23)12-20-7-5-14(6-8-20)22-11-15(18-19-22)17(24)25-2/h11,13-14H,3-10,12H2,1-2H3
InChIKeyPJNUKAOUVDWHKH-UHFFFAOYSA-N
MW349.44 g/mol
LogP0.96
Rot. Bonds4

About methyl 1-[1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]piperidin-4-yl]triazole-4-carboxylate

methyl 1-[1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]piperidin-4-yl]triazole-4-carboxylate (PubChem CID 75456867) has the molecular formula C17H27N5O3 and a molecular weight of 349.44 g/mol. Its IUPAC name is methyl 1-[1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]piperidin-4-yl]triazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]piperidin-4-yl]triazole-4-carboxylate
PubChem CID75456867
Molecular FormulaC17H27N5O3
Molecular Weight349.44 g/mol
Exact Mass349.21
IUPAC Namemethyl 1-[1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]piperidin-4-yl]triazole-4-carboxylate
SMILESCOC(=O)c1cn(C2CCN(CC(=O)N3CCC(C)CC3)CC2)nn1
InChIInChI=1S/C17H27N5O3/c1-13-3-9-21(10-4-13)16(23)12-20-7-5-14(6-8-20)22-11-15(18-19-22)17(24)25-2/h11,13-14H,3-10,12H2,1-2H3
InChIKeyPJNUKAOUVDWHKH-UHFFFAOYSA-N
XLogP0.96
TPSA80.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.44
LogP ≤ 50.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 1-[1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]piperidin-4-yl]triazole-4-carboxylate 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

tert-butyl 4-(4-methoxycarbonyltriazol-1-yl)piperidine-1-carboxylate
CID 119030830
methyl 1-cyclohexyltriazole-4-carboxylate
CID 103689291
methyl 1-[(3R)-1-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]pyrrolidin-3-yl]triazole-4-carboxylate
CID 100909596
methyl 1-[1-[(2-amino-1,3-thiazol-5-yl)methyl]piperidin-4-yl]triazole-4-carboxylate;hydrochloride
CID 120905160
1-(1-acetylpiperidin-4-yl)triazole-4-carbohydrazide
CID 135077480
ethyl 1-(1-methylpiperidin-4-yl)triazole-4-carboxylate
CID 58493124
methyl 1-[1-(piperidin-3-ylmethyl)pyrrolidin-3-yl]triazole-4-carboxylate
CID 120856444
4-[[[3-(4-methoxycarbonyltriazol-1-yl)pyrrolidine-1-carbonyl]amino]methyl]benzoic acid
CID 122020806
2-(4-methylpiperidin-1-yl)-1-pyrrolidin-1-ylethanone
CID 39903910
methyl 1-[(3S)-pyrrolidin-3-yl]triazole-4-carboxylate
CID 97297705
methyl 1-[1-[3-(2,3-dichlorophenyl)propanoyl]pyrrolidin-3-yl]triazole-4-carboxylate
CID 75522652
methyl 1-[(3S)-1-[(2-chloro-5-fluorophenyl)methyl]pyrrolidin-3-yl]triazole-4-carboxylate
CID 124890750

Frequently Asked Questions

What is the IUPAC name of methyl 1-[1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]piperidin-4-yl]triazole-4-carboxylate?
The IUPAC name of methyl 1-[1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]piperidin-4-yl]triazole-4-carboxylate (CID 75456867) is methyl 1-[1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]piperidin-4-yl]triazole-4-carboxylate.
What is the SMILES notation for methyl 1-[1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]piperidin-4-yl]triazole-4-carboxylate?
The canonical SMILES for methyl 1-[1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]piperidin-4-yl]triazole-4-carboxylate is COC(=O)c1cn(C2CCN(CC(=O)N3CCC(C)CC3)CC2)nn1.
What is the InChIKey of methyl 1-[1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]piperidin-4-yl]triazole-4-carboxylate?
The InChIKey is PJNUKAOUVDWHKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N5O3/c1-13-3-9-21(10-4-13)16(23)12-20-7-5-14(6-8-20)22-11-15(18-19-22)17(24)25-2/h11,13-14H,3-10,12H2,1-2H3.
What are the key properties of methyl 1-[1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]piperidin-4-yl]triazole-4-carboxylate?
methyl 1-[1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]piperidin-4-yl]triazole-4-carboxylate has a molecular weight of 349.44 g/mol, XLogP of 0.96, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]piperidin-4-yl]triazole-4-carboxylate is sourced from PubChem (CID 75456867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).