4-[4-(5-chloro-2-oxo-1H-pyridin-3-yl)-3,4-dimethylpiperidin-1-yl]-4-oxobutanal

C16H21ClN2O3 — CID 171560530

IUPAC4-[4-(5-chloro-2-oxo-1H-pyridin-3-yl)-3,4-dimethylpiperidin-1-yl]-4-oxobutanal
SMILESCC1CN(C(=O)CCC=O)CCC1(C)c1cc(Cl)c[nH]c1=O
InChIInChI=1S/C16H21ClN2O3/c1-11-10-19(14(21)4-3-7-20)6-5-16(11,2)13-8-12(17)9-18-15(13)22/h7-9,11H,3-6,10H2,1-2H3,(H,18,22)
InChIKeyWARYSVPXPUMZKC-UHFFFAOYSA-N
MW324.81 g/mol
LogP2.13
Rot. Bonds4

About 4-[4-(5-chloro-2-oxo-1H-pyridin-3-yl)-3,4-dimethylpiperidin-1-yl]-4-oxobutanal

4-[4-(5-chloro-2-oxo-1H-pyridin-3-yl)-3,4-dimethylpiperidin-1-yl]-4-oxobutanal (PubChem CID 171560530) has the molecular formula C16H21ClN2O3 and a molecular weight of 324.81 g/mol. Its IUPAC name is 4-[4-(5-chloro-2-oxo-1H-pyridin-3-yl)-3,4-dimethylpiperidin-1-yl]-4-oxobutanal.

Molecular Properties

Compound Name4-[4-(5-chloro-2-oxo-1H-pyridin-3-yl)-3,4-dimethylpiperidin-1-yl]-4-oxobutanal
PubChem CID171560530
Molecular FormulaC16H21ClN2O3
Molecular Weight324.81 g/mol
Exact Mass324.12
IUPAC Name4-[4-(5-chloro-2-oxo-1H-pyridin-3-yl)-3,4-dimethylpiperidin-1-yl]-4-oxobutanal
SMILESCC1CN(C(=O)CCC=O)CCC1(C)c1cc(Cl)c[nH]c1=O
InChIInChI=1S/C16H21ClN2O3/c1-11-10-19(14(21)4-3-7-20)6-5-16(11,2)13-8-12(17)9-18-15(13)22/h7-9,11H,3-6,10H2,1-2H3,(H,18,22)
InChIKeyWARYSVPXPUMZKC-UHFFFAOYSA-N
XLogP2.13
TPSA70.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.81
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(5-chloro-2-oxo-1H-pyridin-3-yl)-3,4-dimethylpiperidin-1-yl]-4-oxobutanal?
The IUPAC name of 4-[4-(5-chloro-2-oxo-1H-pyridin-3-yl)-3,4-dimethylpiperidin-1-yl]-4-oxobutanal (CID 171560530) is 4-[4-(5-chloro-2-oxo-1H-pyridin-3-yl)-3,4-dimethylpiperidin-1-yl]-4-oxobutanal.
What is the SMILES notation for 4-[4-(5-chloro-2-oxo-1H-pyridin-3-yl)-3,4-dimethylpiperidin-1-yl]-4-oxobutanal?
The canonical SMILES for 4-[4-(5-chloro-2-oxo-1H-pyridin-3-yl)-3,4-dimethylpiperidin-1-yl]-4-oxobutanal is CC1CN(C(=O)CCC=O)CCC1(C)c1cc(Cl)c[nH]c1=O.
What is the InChIKey of 4-[4-(5-chloro-2-oxo-1H-pyridin-3-yl)-3,4-dimethylpiperidin-1-yl]-4-oxobutanal?
The InChIKey is WARYSVPXPUMZKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN2O3/c1-11-10-19(14(21)4-3-7-20)6-5-16(11,2)13-8-12(17)9-18-15(13)22/h7-9,11H,3-6,10H2,1-2H3,(H,18,22).
What are the key properties of 4-[4-(5-chloro-2-oxo-1H-pyridin-3-yl)-3,4-dimethylpiperidin-1-yl]-4-oxobutanal?
4-[4-(5-chloro-2-oxo-1H-pyridin-3-yl)-3,4-dimethylpiperidin-1-yl]-4-oxobutanal has a molecular weight of 324.81 g/mol, XLogP of 2.13, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(5-chloro-2-oxo-1H-pyridin-3-yl)-3,4-dimethylpiperidin-1-yl]-4-oxobutanal is sourced from PubChem (CID 171560530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).