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

C20H39Cl3N4O4 — CID 67598529

IUPACmethyl 2-[1-[2-(4-piperidin-4-ylpiperazin-1-yl)propanoyl]piperidin-4-yl]oxyacetate;trihydrochloride
SMILESCOC(=O)COC1CCN(C(=O)C(C)N2CCN(C3CCNCC3)CC2)CC1.Cl.Cl.Cl
InChIInChI=1S/C20H36N4O4.3ClH/c1-16(22-11-13-23(14-12-22)17-3-7-21-8-4-17)20(26)24-9-5-18(6-10-24)28-15-19(25)27-2;;;/h16-18,21H,3-15H2,1-2H3;3*1H
InChIKeyNFCXFQLAJOEKCI-UHFFFAOYSA-N
MW505.92 g/mol
LogP1.19
Rot. Bonds6

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

methyl 2-[1-[2-(4-piperidin-4-ylpiperazin-1-yl)propanoyl]piperidin-4-yl]oxyacetate;trihydrochloride (PubChem CID 67598529) has the molecular formula C20H39Cl3N4O4 and a molecular weight of 505.92 g/mol. Its IUPAC name is methyl 2-[1-[2-(4-piperidin-4-ylpiperazin-1-yl)propanoyl]piperidin-4-yl]oxyacetate;trihydrochloride.

Molecular Properties

Compound Namemethyl 2-[1-[2-(4-piperidin-4-ylpiperazin-1-yl)propanoyl]piperidin-4-yl]oxyacetate;trihydrochloride
PubChem CID67598529
Molecular FormulaC20H39Cl3N4O4
Molecular Weight505.92 g/mol
Exact Mass504.20
IUPAC Namemethyl 2-[1-[2-(4-piperidin-4-ylpiperazin-1-yl)propanoyl]piperidin-4-yl]oxyacetate;trihydrochloride
SMILESCOC(=O)COC1CCN(C(=O)C(C)N2CCN(C3CCNCC3)CC2)CC1.Cl.Cl.Cl
InChIInChI=1S/C20H36N4O4.3ClH/c1-16(22-11-13-23(14-12-22)17-3-7-21-8-4-17)20(26)24-9-5-18(6-10-24)28-15-19(25)27-2;;;/h16-18,21H,3-15H2,1-2H3;3*1H
InChIKeyNFCXFQLAJOEKCI-UHFFFAOYSA-N
XLogP1.19
TPSA74.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
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-[2-(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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[2-(4-piperidin-4-ylpiperazin-1-yl)propanoyl]piperidin-4-yl]oxyacetate;trihydrochloride?
The IUPAC name of methyl 2-[1-[2-(4-piperidin-4-ylpiperazin-1-yl)propanoyl]piperidin-4-yl]oxyacetate;trihydrochloride (CID 67598529) is methyl 2-[1-[2-(4-piperidin-4-ylpiperazin-1-yl)propanoyl]piperidin-4-yl]oxyacetate;trihydrochloride.
What is the SMILES notation for methyl 2-[1-[2-(4-piperidin-4-ylpiperazin-1-yl)propanoyl]piperidin-4-yl]oxyacetate;trihydrochloride?
The canonical SMILES for methyl 2-[1-[2-(4-piperidin-4-ylpiperazin-1-yl)propanoyl]piperidin-4-yl]oxyacetate;trihydrochloride is COC(=O)COC1CCN(C(=O)C(C)N2CCN(C3CCNCC3)CC2)CC1.Cl.Cl.Cl.
What is the InChIKey of methyl 2-[1-[2-(4-piperidin-4-ylpiperazin-1-yl)propanoyl]piperidin-4-yl]oxyacetate;trihydrochloride?
The InChIKey is NFCXFQLAJOEKCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36N4O4.3ClH/c1-16(22-11-13-23(14-12-22)17-3-7-21-8-4-17)20(26)24-9-5-18(6-10-24)28-15-19(25)27-2;;;/h16-18,21H,3-15H2,1-2H3;3*1H.
What are the key properties of methyl 2-[1-[2-(4-piperidin-4-ylpiperazin-1-yl)propanoyl]piperidin-4-yl]oxyacetate;trihydrochloride?
methyl 2-[1-[2-(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, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[2-(4-piperidin-4-ylpiperazin-1-yl)propanoyl]piperidin-4-yl]oxyacetate;trihydrochloride is sourced from PubChem (CID 67598529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).