methyl 4-oxo-4-[4-(4-piperidin-4-ylpiperazine-1-carbonyl)piperidin-1-yl]butanoate;hydrochloride

C20H35ClN4O4 — CID 67762100

IUPACmethyl 4-oxo-4-[4-(4-piperidin-4-ylpiperazine-1-carbonyl)piperidin-1-yl]butanoate;hydrochloride
SMILESCOC(=O)CCC(=O)N1CCC(C(=O)N2CCN(C3CCNCC3)CC2)CC1.Cl
InChIInChI=1S/C20H34N4O4.ClH/c1-28-19(26)3-2-18(25)23-10-6-16(7-11-23)20(27)24-14-12-22(13-15-24)17-4-8-21-9-5-17;/h16-17,21H,2-15H2,1H3;1H
InChIKeyAOICCCHUZBFDHP-UHFFFAOYSA-N
MW430.98 g/mol
LogP0.50
Rot. Bonds5

About methyl 4-oxo-4-[4-(4-piperidin-4-ylpiperazine-1-carbonyl)piperidin-1-yl]butanoate;hydrochloride

methyl 4-oxo-4-[4-(4-piperidin-4-ylpiperazine-1-carbonyl)piperidin-1-yl]butanoate;hydrochloride (PubChem CID 67762100) has the molecular formula C20H35ClN4O4 and a molecular weight of 430.98 g/mol. Its IUPAC name is methyl 4-oxo-4-[4-(4-piperidin-4-ylpiperazine-1-carbonyl)piperidin-1-yl]butanoate;hydrochloride.

Molecular Properties

Compound Namemethyl 4-oxo-4-[4-(4-piperidin-4-ylpiperazine-1-carbonyl)piperidin-1-yl]butanoate;hydrochloride
PubChem CID67762100
Molecular FormulaC20H35ClN4O4
Molecular Weight430.98 g/mol
Exact Mass430.23
IUPAC Namemethyl 4-oxo-4-[4-(4-piperidin-4-ylpiperazine-1-carbonyl)piperidin-1-yl]butanoate;hydrochloride
SMILESCOC(=O)CCC(=O)N1CCC(C(=O)N2CCN(C3CCNCC3)CC2)CC1.Cl
InChIInChI=1S/C20H34N4O4.ClH/c1-28-19(26)3-2-18(25)23-10-6-16(7-11-23)20(27)24-14-12-22(13-15-24)17-4-8-21-9-5-17;/h16-17,21H,2-15H2,1H3;1H
InChIKeyAOICCCHUZBFDHP-UHFFFAOYSA-N
XLogP0.50
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.98
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-oxo-4-[4-(4-piperidin-4-ylpiperazine-1-carbonyl)piperidin-1-yl]butanoate;hydrochloride?
The IUPAC name of methyl 4-oxo-4-[4-(4-piperidin-4-ylpiperazine-1-carbonyl)piperidin-1-yl]butanoate;hydrochloride (CID 67762100) is methyl 4-oxo-4-[4-(4-piperidin-4-ylpiperazine-1-carbonyl)piperidin-1-yl]butanoate;hydrochloride.
What is the SMILES notation for methyl 4-oxo-4-[4-(4-piperidin-4-ylpiperazine-1-carbonyl)piperidin-1-yl]butanoate;hydrochloride?
The canonical SMILES for methyl 4-oxo-4-[4-(4-piperidin-4-ylpiperazine-1-carbonyl)piperidin-1-yl]butanoate;hydrochloride is COC(=O)CCC(=O)N1CCC(C(=O)N2CCN(C3CCNCC3)CC2)CC1.Cl.
What is the InChIKey of methyl 4-oxo-4-[4-(4-piperidin-4-ylpiperazine-1-carbonyl)piperidin-1-yl]butanoate;hydrochloride?
The InChIKey is AOICCCHUZBFDHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N4O4.ClH/c1-28-19(26)3-2-18(25)23-10-6-16(7-11-23)20(27)24-14-12-22(13-15-24)17-4-8-21-9-5-17;/h16-17,21H,2-15H2,1H3;1H.
What are the key properties of methyl 4-oxo-4-[4-(4-piperidin-4-ylpiperazine-1-carbonyl)piperidin-1-yl]butanoate;hydrochloride?
methyl 4-oxo-4-[4-(4-piperidin-4-ylpiperazine-1-carbonyl)piperidin-1-yl]butanoate;hydrochloride has a molecular weight of 430.98 g/mol, XLogP of 0.50, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-oxo-4-[4-(4-piperidin-4-ylpiperazine-1-carbonyl)piperidin-1-yl]butanoate;hydrochloride is sourced from PubChem (CID 67762100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).