[1-piperidin-1-yl-3-[4-(3-piperidin-1-ylpropanoyl)piperazin-1-yl]propan-2-yl] acetate;trihydrochloride

C22H43Cl3N4O3 — CID 3066016

IUPAC[1-piperidin-1-yl-3-[4-(3-piperidin-1-ylpropanoyl)piperazin-1-yl]propan-2-yl] acetate;trihydrochloride
SMILESCC(=O)OC(CN1CCCCC1)CN1CCN(C(=O)CCN2CCCCC2)CC1.Cl.Cl.Cl
InChIInChI=1S/C22H40N4O3.3ClH/c1-20(27)29-21(18-24-11-6-3-7-12-24)19-25-14-16-26(17-15-25)22(28)8-13-23-9-4-2-5-10-23;;;/h21H,2-19H2,1H3;3*1H
InChIKeyQWZZQZIOLMQVPV-UHFFFAOYSA-N
MW517.97 g/mol
LogP2.69
Rot. Bonds8

About [1-piperidin-1-yl-3-[4-(3-piperidin-1-ylpropanoyl)piperazin-1-yl]propan-2-yl] acetate;trihydrochloride

[1-piperidin-1-yl-3-[4-(3-piperidin-1-ylpropanoyl)piperazin-1-yl]propan-2-yl] acetate;trihydrochloride (PubChem CID 3066016) has the molecular formula C22H43Cl3N4O3 and a molecular weight of 517.97 g/mol. Its IUPAC name is [1-piperidin-1-yl-3-[4-(3-piperidin-1-ylpropanoyl)piperazin-1-yl]propan-2-yl] acetate;trihydrochloride.

Molecular Properties

Compound Name[1-piperidin-1-yl-3-[4-(3-piperidin-1-ylpropanoyl)piperazin-1-yl]propan-2-yl] acetate;trihydrochloride
PubChem CID3066016
Molecular FormulaC22H43Cl3N4O3
Molecular Weight517.97 g/mol
Exact Mass516.24
IUPAC Name[1-piperidin-1-yl-3-[4-(3-piperidin-1-ylpropanoyl)piperazin-1-yl]propan-2-yl] acetate;trihydrochloride
SMILESCC(=O)OC(CN1CCCCC1)CN1CCN(C(=O)CCN2CCCCC2)CC1.Cl.Cl.Cl
InChIInChI=1S/C22H40N4O3.3ClH/c1-20(27)29-21(18-24-11-6-3-7-12-24)19-25-14-16-26(17-15-25)22(28)8-13-23-9-4-2-5-10-23;;;/h21H,2-19H2,1H3;3*1H
InChIKeyQWZZQZIOLMQVPV-UHFFFAOYSA-N
XLogP2.69
TPSA56.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.97
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-piperidin-1-yl-3-[4-(3-piperidin-1-ylpropanoyl)piperazin-1-yl]propan-2-yl] acetate;trihydrochloride?
The IUPAC name of [1-piperidin-1-yl-3-[4-(3-piperidin-1-ylpropanoyl)piperazin-1-yl]propan-2-yl] acetate;trihydrochloride (CID 3066016) is [1-piperidin-1-yl-3-[4-(3-piperidin-1-ylpropanoyl)piperazin-1-yl]propan-2-yl] acetate;trihydrochloride.
What is the SMILES notation for [1-piperidin-1-yl-3-[4-(3-piperidin-1-ylpropanoyl)piperazin-1-yl]propan-2-yl] acetate;trihydrochloride?
The canonical SMILES for [1-piperidin-1-yl-3-[4-(3-piperidin-1-ylpropanoyl)piperazin-1-yl]propan-2-yl] acetate;trihydrochloride is CC(=O)OC(CN1CCCCC1)CN1CCN(C(=O)CCN2CCCCC2)CC1.Cl.Cl.Cl.
What is the InChIKey of [1-piperidin-1-yl-3-[4-(3-piperidin-1-ylpropanoyl)piperazin-1-yl]propan-2-yl] acetate;trihydrochloride?
The InChIKey is QWZZQZIOLMQVPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40N4O3.3ClH/c1-20(27)29-21(18-24-11-6-3-7-12-24)19-25-14-16-26(17-15-25)22(28)8-13-23-9-4-2-5-10-23;;;/h21H,2-19H2,1H3;3*1H.
What are the key properties of [1-piperidin-1-yl-3-[4-(3-piperidin-1-ylpropanoyl)piperazin-1-yl]propan-2-yl] acetate;trihydrochloride?
[1-piperidin-1-yl-3-[4-(3-piperidin-1-ylpropanoyl)piperazin-1-yl]propan-2-yl] acetate;trihydrochloride has a molecular weight of 517.97 g/mol, XLogP of 2.69, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-piperidin-1-yl-3-[4-(3-piperidin-1-ylpropanoyl)piperazin-1-yl]propan-2-yl] acetate;trihydrochloride is sourced from PubChem (CID 3066016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).