methyl 2-[1-[3-(4-piperidin-4-ylpiperazin-1-yl)propanoyl]piperidin-4-yl]oxyacetate;trihydrochloride

C20H39Cl3N4O4 — CID 67598531

IUPACmethyl 2-[1-[3-(4-piperidin-4-ylpiperazin-1-yl)propanoyl]piperidin-4-yl]oxyacetate;trihydrochloride
SMILESCOC(=O)COC1CCN(C(=O)CCN2CCN(C3CCNCC3)CC2)CC1.Cl.Cl.Cl
InChIInChI=1S/C20H36N4O4.3ClH/c1-27-20(26)16-28-18-4-10-24(11-5-18)19(25)6-9-22-12-14-23(15-13-22)17-2-7-21-8-3-17;;;/h17-18,21H,2-16H2,1H3;3*1H
InChIKeyHDTKXZOLEUBSCY-UHFFFAOYSA-N
MW505.92 g/mol
LogP1.19
Rot. Bonds7

About methyl 2-[1-[3-(4-piperidin-4-ylpiperazin-1-yl)propanoyl]piperidin-4-yl]oxyacetate;trihydrochloride

methyl 2-[1-[3-(4-piperidin-4-ylpiperazin-1-yl)propanoyl]piperidin-4-yl]oxyacetate;trihydrochloride (PubChem CID 67598531) has the molecular formula C20H39Cl3N4O4 and a molecular weight of 505.92 g/mol. Its IUPAC name is methyl 2-[1-[3-(4-piperidin-4-ylpiperazin-1-yl)propanoyl]piperidin-4-yl]oxyacetate;trihydrochloride.

Molecular Properties

Compound Namemethyl 2-[1-[3-(4-piperidin-4-ylpiperazin-1-yl)propanoyl]piperidin-4-yl]oxyacetate;trihydrochloride
PubChem CID67598531
Molecular FormulaC20H39Cl3N4O4
Molecular Weight505.92 g/mol
Exact Mass504.20
IUPAC Namemethyl 2-[1-[3-(4-piperidin-4-ylpiperazin-1-yl)propanoyl]piperidin-4-yl]oxyacetate;trihydrochloride
SMILESCOC(=O)COC1CCN(C(=O)CCN2CCN(C3CCNCC3)CC2)CC1.Cl.Cl.Cl
InChIInChI=1S/C20H36N4O4.3ClH/c1-27-20(26)16-28-18-4-10-24(11-5-18)19(25)6-9-22-12-14-23(15-13-22)17-2-7-21-8-3-17;;;/h17-18,21H,2-16H2,1H3;3*1H
InChIKeyHDTKXZOLEUBSCY-UHFFFAOYSA-N
XLogP1.19
TPSA74.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.92
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 2-[1-[3-(4-piperidin-4-ylpiperazin-1-yl)propanoyl]piperidin-4-yl]oxyacetate;trihydrochloride 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

3-(4-cyclopentyl-1,4-diazepan-1-yl)-1-piperazin-1-ylpropan-1-one;dihydrochloride
CID 120982571
3-[4-(2-methoxyethoxy)piperidin-1-yl]-1-piperazin-1-ylpropan-1-one
CID 120981635
(4-ethoxypiperidin-1-yl)-(4-piperidin-4-ylpiperazin-1-yl)methanone;methyl acetate;dihydrochloride
CID 174395615
3-(4-piperidin-4-ylpiperazin-1-yl)propanamide
CID 174385756
methyl 3-(4-cyclopentylpiperazin-1-yl)propanoate
CID 60745212
2-(1-piperidin-4-ylpiperidin-4-yl)oxyacetic acid
CID 68693446
2-[4-[4-(2-piperidin-4-ylethyl)piperazin-1-yl]cyclohexyl]oxyacetic acid;dihydrochloride
CID 19602925
tert-butyl 4-[4-[2-[1-(2-methoxy-2-oxoethyl)piperidin-4-yl]oxyacetyl]piperazin-1-yl]piperidine-1-carboxylate
CID 139782752
3-[(3R)-3-methoxypyrrolidin-1-yl]-1-piperazin-1-ylpropan-1-one
CID 120981790
methyl 3-(3-piperazin-1-ylazetidin-1-yl)propanoate
CID 66197137
2-[1-[2-(2-oxo-4-piperidin-4-ylpiperazin-1-yl)acetyl]piperidin-4-yl]oxyacetic acid
CID 18971570
3-[4-(methoxymethyl)piperidin-1-yl]-1-piperazin-1-ylpropan-1-one;hydrochloride
CID 120981559

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[3-(4-piperidin-4-ylpiperazin-1-yl)propanoyl]piperidin-4-yl]oxyacetate;trihydrochloride?
The IUPAC name of methyl 2-[1-[3-(4-piperidin-4-ylpiperazin-1-yl)propanoyl]piperidin-4-yl]oxyacetate;trihydrochloride (CID 67598531) is methyl 2-[1-[3-(4-piperidin-4-ylpiperazin-1-yl)propanoyl]piperidin-4-yl]oxyacetate;trihydrochloride.
What is the SMILES notation for methyl 2-[1-[3-(4-piperidin-4-ylpiperazin-1-yl)propanoyl]piperidin-4-yl]oxyacetate;trihydrochloride?
The canonical SMILES for methyl 2-[1-[3-(4-piperidin-4-ylpiperazin-1-yl)propanoyl]piperidin-4-yl]oxyacetate;trihydrochloride is COC(=O)COC1CCN(C(=O)CCN2CCN(C3CCNCC3)CC2)CC1.Cl.Cl.Cl.
What is the InChIKey of methyl 2-[1-[3-(4-piperidin-4-ylpiperazin-1-yl)propanoyl]piperidin-4-yl]oxyacetate;trihydrochloride?
The InChIKey is HDTKXZOLEUBSCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36N4O4.3ClH/c1-27-20(26)16-28-18-4-10-24(11-5-18)19(25)6-9-22-12-14-23(15-13-22)17-2-7-21-8-3-17;;;/h17-18,21H,2-16H2,1H3;3*1H.
What are the key properties of methyl 2-[1-[3-(4-piperidin-4-ylpiperazin-1-yl)propanoyl]piperidin-4-yl]oxyacetate;trihydrochloride?
methyl 2-[1-[3-(4-piperidin-4-ylpiperazin-1-yl)propanoyl]piperidin-4-yl]oxyacetate;trihydrochloride has a molecular weight of 505.92 g/mol, XLogP of 1.19, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[3-(4-piperidin-4-ylpiperazin-1-yl)propanoyl]piperidin-4-yl]oxyacetate;trihydrochloride is sourced from PubChem (CID 67598531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).