2-[1-(2-oxo-2-piperidin-1-ylethyl)-4-pyridin-4-yl-2H-pyridin-1-ium-1-yl]-1-piperidin-1-ylethanone;chloride;hydrochloride

C24H34Cl2N4O2 — CID 173396356

IUPAC2-[1-(2-oxo-2-piperidin-1-ylethyl)-4-pyridin-4-yl-2H-pyridin-1-ium-1-yl]-1-piperidin-1-ylethanone;chloride;hydrochloride
SMILESCl.O=C(C[N+]1(CC(=O)N2CCCCC2)C=CC(c2ccncc2)=CC1)N1CCCCC1.[Cl-]
InChIInChI=1S/C24H33N4O2.2ClH/c29-23(26-13-3-1-4-14-26)19-28(20-24(30)27-15-5-2-6-16-27)17-9-22(10-18-28)21-7-11-25-12-8-21;;/h7-12,17H,1-6,13-16,18-20H2;2*1H/q+1;;/p-1
InChIKeyMTJUERDHDMURDX-UHFFFAOYSA-M
MW481.47 g/mol
LogP0.26
Rot. Bonds5

About 2-[1-(2-oxo-2-piperidin-1-ylethyl)-4-pyridin-4-yl-2H-pyridin-1-ium-1-yl]-1-piperidin-1-ylethanone;chloride;hydrochloride

2-[1-(2-oxo-2-piperidin-1-ylethyl)-4-pyridin-4-yl-2H-pyridin-1-ium-1-yl]-1-piperidin-1-ylethanone;chloride;hydrochloride (PubChem CID 173396356) has the molecular formula C24H34Cl2N4O2 and a molecular weight of 481.47 g/mol. Its IUPAC name is 2-[1-(2-oxo-2-piperidin-1-ylethyl)-4-pyridin-4-yl-2H-pyridin-1-ium-1-yl]-1-piperidin-1-ylethanone;chloride;hydrochloride.

Molecular Properties

Compound Name2-[1-(2-oxo-2-piperidin-1-ylethyl)-4-pyridin-4-yl-2H-pyridin-1-ium-1-yl]-1-piperidin-1-ylethanone;chloride;hydrochloride
PubChem CID173396356
Molecular FormulaC24H34Cl2N4O2
Molecular Weight481.47 g/mol
Exact Mass480.21
IUPAC Name2-[1-(2-oxo-2-piperidin-1-ylethyl)-4-pyridin-4-yl-2H-pyridin-1-ium-1-yl]-1-piperidin-1-ylethanone;chloride;hydrochloride
SMILESCl.O=C(C[N+]1(CC(=O)N2CCCCC2)C=CC(c2ccncc2)=CC1)N1CCCCC1.[Cl-]
InChIInChI=1S/C24H33N4O2.2ClH/c29-23(26-13-3-1-4-14-26)19-28(20-24(30)27-15-5-2-6-16-27)17-9-22(10-18-28)21-7-11-25-12-8-21;;/h7-12,17H,1-6,13-16,18-20H2;2*1H/q+1;;/p-1
InChIKeyMTJUERDHDMURDX-UHFFFAOYSA-M
XLogP0.26
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.47
LogP ≤ 50.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-oxo-2-piperidin-1-ylethyl)-4-pyridin-4-yl-2H-pyridin-1-ium-1-yl]-1-piperidin-1-ylethanone;chloride;hydrochloride?
The IUPAC name of 2-[1-(2-oxo-2-piperidin-1-ylethyl)-4-pyridin-4-yl-2H-pyridin-1-ium-1-yl]-1-piperidin-1-ylethanone;chloride;hydrochloride (CID 173396356) is 2-[1-(2-oxo-2-piperidin-1-ylethyl)-4-pyridin-4-yl-2H-pyridin-1-ium-1-yl]-1-piperidin-1-ylethanone;chloride;hydrochloride.
What is the SMILES notation for 2-[1-(2-oxo-2-piperidin-1-ylethyl)-4-pyridin-4-yl-2H-pyridin-1-ium-1-yl]-1-piperidin-1-ylethanone;chloride;hydrochloride?
The canonical SMILES for 2-[1-(2-oxo-2-piperidin-1-ylethyl)-4-pyridin-4-yl-2H-pyridin-1-ium-1-yl]-1-piperidin-1-ylethanone;chloride;hydrochloride is Cl.O=C(C[N+]1(CC(=O)N2CCCCC2)C=CC(c2ccncc2)=CC1)N1CCCCC1.[Cl-].
What is the InChIKey of 2-[1-(2-oxo-2-piperidin-1-ylethyl)-4-pyridin-4-yl-2H-pyridin-1-ium-1-yl]-1-piperidin-1-ylethanone;chloride;hydrochloride?
The InChIKey is MTJUERDHDMURDX-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H33N4O2.2ClH/c29-23(26-13-3-1-4-14-26)19-28(20-24(30)27-15-5-2-6-16-27)17-9-22(10-18-28)21-7-11-25-12-8-21;;/h7-12,17H,1-6,13-16,18-20H2;2*1H/q+1;;/p-1.
What are the key properties of 2-[1-(2-oxo-2-piperidin-1-ylethyl)-4-pyridin-4-yl-2H-pyridin-1-ium-1-yl]-1-piperidin-1-ylethanone;chloride;hydrochloride?
2-[1-(2-oxo-2-piperidin-1-ylethyl)-4-pyridin-4-yl-2H-pyridin-1-ium-1-yl]-1-piperidin-1-ylethanone;chloride;hydrochloride has a molecular weight of 481.47 g/mol, XLogP of 0.26, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-oxo-2-piperidin-1-ylethyl)-4-pyridin-4-yl-2H-pyridin-1-ium-1-yl]-1-piperidin-1-ylethanone;chloride;hydrochloride is sourced from PubChem (CID 173396356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).