methyl 3-[piperidin-1-yl-(4-piperidin-4-ylpiperazine-1-carbonyl)amino]propanoate;trihydrochloride

C19H38Cl3N5O3 — CID 67597271

IUPACmethyl 3-[piperidin-1-yl-(4-piperidin-4-ylpiperazine-1-carbonyl)amino]propanoate;trihydrochloride
SMILESCOC(=O)CCN(C(=O)N1CCN(C2CCNCC2)CC1)N1CCCCC1.Cl.Cl.Cl
InChIInChI=1S/C19H35N5O3.3ClH/c1-27-18(25)7-12-24(23-10-3-2-4-11-23)19(26)22-15-13-21(14-16-22)17-5-8-20-9-6-17;;;/h17,20H,2-16H2,1H3;3*1H
InChIKeyONKSHPALTZWVCS-UHFFFAOYSA-N
MW490.90 g/mol
LogP2.01
Rot. Bonds5

About methyl 3-[piperidin-1-yl-(4-piperidin-4-ylpiperazine-1-carbonyl)amino]propanoate;trihydrochloride

methyl 3-[piperidin-1-yl-(4-piperidin-4-ylpiperazine-1-carbonyl)amino]propanoate;trihydrochloride (PubChem CID 67597271) has the molecular formula C19H38Cl3N5O3 and a molecular weight of 490.90 g/mol. Its IUPAC name is methyl 3-[piperidin-1-yl-(4-piperidin-4-ylpiperazine-1-carbonyl)amino]propanoate;trihydrochloride.

Molecular Properties

Compound Namemethyl 3-[piperidin-1-yl-(4-piperidin-4-ylpiperazine-1-carbonyl)amino]propanoate;trihydrochloride
PubChem CID67597271
Molecular FormulaC19H38Cl3N5O3
Molecular Weight490.90 g/mol
Exact Mass489.20
IUPAC Namemethyl 3-[piperidin-1-yl-(4-piperidin-4-ylpiperazine-1-carbonyl)amino]propanoate;trihydrochloride
SMILESCOC(=O)CCN(C(=O)N1CCN(C2CCNCC2)CC1)N1CCCCC1.Cl.Cl.Cl
InChIInChI=1S/C19H35N5O3.3ClH/c1-27-18(25)7-12-24(23-10-3-2-4-11-23)19(26)22-15-13-21(14-16-22)17-5-8-20-9-6-17;;;/h17,20H,2-16H2,1H3;3*1H
InChIKeyONKSHPALTZWVCS-UHFFFAOYSA-N
XLogP2.01
TPSA68.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.90
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[piperidin-1-yl-(4-piperidin-4-ylpiperazine-1-carbonyl)amino]propanoate;trihydrochloride?
The IUPAC name of methyl 3-[piperidin-1-yl-(4-piperidin-4-ylpiperazine-1-carbonyl)amino]propanoate;trihydrochloride (CID 67597271) is methyl 3-[piperidin-1-yl-(4-piperidin-4-ylpiperazine-1-carbonyl)amino]propanoate;trihydrochloride.
What is the SMILES notation for methyl 3-[piperidin-1-yl-(4-piperidin-4-ylpiperazine-1-carbonyl)amino]propanoate;trihydrochloride?
The canonical SMILES for methyl 3-[piperidin-1-yl-(4-piperidin-4-ylpiperazine-1-carbonyl)amino]propanoate;trihydrochloride is COC(=O)CCN(C(=O)N1CCN(C2CCNCC2)CC1)N1CCCCC1.Cl.Cl.Cl.
What is the InChIKey of methyl 3-[piperidin-1-yl-(4-piperidin-4-ylpiperazine-1-carbonyl)amino]propanoate;trihydrochloride?
The InChIKey is ONKSHPALTZWVCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H35N5O3.3ClH/c1-27-18(25)7-12-24(23-10-3-2-4-11-23)19(26)22-15-13-21(14-16-22)17-5-8-20-9-6-17;;;/h17,20H,2-16H2,1H3;3*1H.
What are the key properties of methyl 3-[piperidin-1-yl-(4-piperidin-4-ylpiperazine-1-carbonyl)amino]propanoate;trihydrochloride?
methyl 3-[piperidin-1-yl-(4-piperidin-4-ylpiperazine-1-carbonyl)amino]propanoate;trihydrochloride has a molecular weight of 490.90 g/mol, XLogP of 2.01, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[piperidin-1-yl-(4-piperidin-4-ylpiperazine-1-carbonyl)amino]propanoate;trihydrochloride is sourced from PubChem (CID 67597271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).