ethyl 4-[4-methyl-2-oxo-1-(piperidin-3-ylmethyl)pyridine-3-carbonyl]piperazine-1-carboxylate;hydrochloride

C20H31ClN4O4 — CID 172912301

IUPACethyl 4-[4-methyl-2-oxo-1-(piperidin-3-ylmethyl)pyridine-3-carbonyl]piperazine-1-carboxylate;hydrochloride
SMILESCCOC(=O)N1CCN(C(=O)c2c(C)ccn(CC3CCCNC3)c2=O)CC1.Cl
InChIInChI=1S/C20H30N4O4.ClH/c1-3-28-20(27)23-11-9-22(10-12-23)18(25)17-15(2)6-8-24(19(17)26)14-16-5-4-7-21-13-16;/h6,8,16,21H,3-5,7,9-14H2,1-2H3;1H
InChIKeyMVHUTAROCWODRB-UHFFFAOYSA-N
MW426.95 g/mol
LogP1.49
Rot. Bonds4

About ethyl 4-[4-methyl-2-oxo-1-(piperidin-3-ylmethyl)pyridine-3-carbonyl]piperazine-1-carboxylate;hydrochloride

ethyl 4-[4-methyl-2-oxo-1-(piperidin-3-ylmethyl)pyridine-3-carbonyl]piperazine-1-carboxylate;hydrochloride (PubChem CID 172912301) has the molecular formula C20H31ClN4O4 and a molecular weight of 426.95 g/mol. Its IUPAC name is ethyl 4-[4-methyl-2-oxo-1-(piperidin-3-ylmethyl)pyridine-3-carbonyl]piperazine-1-carboxylate;hydrochloride.

Molecular Properties

Compound Nameethyl 4-[4-methyl-2-oxo-1-(piperidin-3-ylmethyl)pyridine-3-carbonyl]piperazine-1-carboxylate;hydrochloride
PubChem CID172912301
Molecular FormulaC20H31ClN4O4
Molecular Weight426.95 g/mol
Exact Mass426.20
IUPAC Nameethyl 4-[4-methyl-2-oxo-1-(piperidin-3-ylmethyl)pyridine-3-carbonyl]piperazine-1-carboxylate;hydrochloride
SMILESCCOC(=O)N1CCN(C(=O)c2c(C)ccn(CC3CCCNC3)c2=O)CC1.Cl
InChIInChI=1S/C20H30N4O4.ClH/c1-3-28-20(27)23-11-9-22(10-12-23)18(25)17-15(2)6-8-24(19(17)26)14-16-5-4-7-21-13-16;/h6,8,16,21H,3-5,7,9-14H2,1-2H3;1H
InChIKeyMVHUTAROCWODRB-UHFFFAOYSA-N
XLogP1.49
TPSA83.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.95
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-methyl-2-oxo-1-(piperidin-3-ylmethyl)pyridine-3-carbonyl]piperazine-1-carboxylate;hydrochloride?
The IUPAC name of ethyl 4-[4-methyl-2-oxo-1-(piperidin-3-ylmethyl)pyridine-3-carbonyl]piperazine-1-carboxylate;hydrochloride (CID 172912301) is ethyl 4-[4-methyl-2-oxo-1-(piperidin-3-ylmethyl)pyridine-3-carbonyl]piperazine-1-carboxylate;hydrochloride.
What is the SMILES notation for ethyl 4-[4-methyl-2-oxo-1-(piperidin-3-ylmethyl)pyridine-3-carbonyl]piperazine-1-carboxylate;hydrochloride?
The canonical SMILES for ethyl 4-[4-methyl-2-oxo-1-(piperidin-3-ylmethyl)pyridine-3-carbonyl]piperazine-1-carboxylate;hydrochloride is CCOC(=O)N1CCN(C(=O)c2c(C)ccn(CC3CCCNC3)c2=O)CC1.Cl.
What is the InChIKey of ethyl 4-[4-methyl-2-oxo-1-(piperidin-3-ylmethyl)pyridine-3-carbonyl]piperazine-1-carboxylate;hydrochloride?
The InChIKey is MVHUTAROCWODRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O4.ClH/c1-3-28-20(27)23-11-9-22(10-12-23)18(25)17-15(2)6-8-24(19(17)26)14-16-5-4-7-21-13-16;/h6,8,16,21H,3-5,7,9-14H2,1-2H3;1H.
What are the key properties of ethyl 4-[4-methyl-2-oxo-1-(piperidin-3-ylmethyl)pyridine-3-carbonyl]piperazine-1-carboxylate;hydrochloride?
ethyl 4-[4-methyl-2-oxo-1-(piperidin-3-ylmethyl)pyridine-3-carbonyl]piperazine-1-carboxylate;hydrochloride has a molecular weight of 426.95 g/mol, XLogP of 1.49, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-methyl-2-oxo-1-(piperidin-3-ylmethyl)pyridine-3-carbonyl]piperazine-1-carboxylate;hydrochloride is sourced from PubChem (CID 172912301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).