(4S)-6-imino-1,4-dimethyl-4-[3-(6-oxo-1H-pyridin-2-yl)phenyl]piperidin-2-one

C18H19N3O2 — CID 90971258

IUPAC(4S)-6-imino-1,4-dimethyl-4-[3-(6-oxo-1H-pyridin-2-yl)phenyl]piperidin-2-one
SMILES[H]/N=C1\C[C@](C)(c2cccc(-c3cccc(=O)[nH]3)c2)CC(=O)N1C
InChIInChI=1S/C18H19N3O2/c1-18(10-15(19)21(2)17(23)11-18)13-6-3-5-12(9-13)14-7-4-8-16(22)20-14/h3-9,19H,10-11H2,1-2H3,(H,20,22)/b19-15+/t18-/m0/s1
InChIKeyHPPGWNDZEPOJCG-CMAIMYMYSA-N
MW309.37 g/mol
LogP2.53
Rot. Bonds2

About (4S)-6-imino-1,4-dimethyl-4-[3-(6-oxo-1H-pyridin-2-yl)phenyl]piperidin-2-one

(4S)-6-imino-1,4-dimethyl-4-[3-(6-oxo-1H-pyridin-2-yl)phenyl]piperidin-2-one (PubChem CID 90971258) has the molecular formula C18H19N3O2 and a molecular weight of 309.37 g/mol. Its IUPAC name is (4S)-6-imino-1,4-dimethyl-4-[3-(6-oxo-1H-pyridin-2-yl)phenyl]piperidin-2-one.

Molecular Properties

Compound Name(4S)-6-imino-1,4-dimethyl-4-[3-(6-oxo-1H-pyridin-2-yl)phenyl]piperidin-2-one
PubChem CID90971258
Molecular FormulaC18H19N3O2
Molecular Weight309.37 g/mol
Exact Mass309.15
IUPAC Name(4S)-6-imino-1,4-dimethyl-4-[3-(6-oxo-1H-pyridin-2-yl)phenyl]piperidin-2-one
SMILES[H]/N=C1\C[C@](C)(c2cccc(-c3cccc(=O)[nH]3)c2)CC(=O)N1C
InChIInChI=1S/C18H19N3O2/c1-18(10-15(19)21(2)17(23)11-18)13-6-3-5-12(9-13)14-7-4-8-16(22)20-14/h3-9,19H,10-11H2,1-2H3,(H,20,22)/b19-15+/t18-/m0/s1
InChIKeyHPPGWNDZEPOJCG-CMAIMYMYSA-N
XLogP2.53
TPSA77.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (4S)-6-imino-1,4-dimethyl-4-[3-(6-oxo-1H-pyridin-2-yl)phenyl]piperidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4S)-6-imino-1,4-dimethyl-4-[3-(6-oxo-1H-pyridin-2-yl)phenyl]piperidin-2-one?
The IUPAC name of (4S)-6-imino-1,4-dimethyl-4-[3-(6-oxo-1H-pyridin-2-yl)phenyl]piperidin-2-one (CID 90971258) is (4S)-6-imino-1,4-dimethyl-4-[3-(6-oxo-1H-pyridin-2-yl)phenyl]piperidin-2-one.
What is the SMILES notation for (4S)-6-imino-1,4-dimethyl-4-[3-(6-oxo-1H-pyridin-2-yl)phenyl]piperidin-2-one?
The canonical SMILES for (4S)-6-imino-1,4-dimethyl-4-[3-(6-oxo-1H-pyridin-2-yl)phenyl]piperidin-2-one is [H]/N=C1\C[C@](C)(c2cccc(-c3cccc(=O)[nH]3)c2)CC(=O)N1C.
What is the InChIKey of (4S)-6-imino-1,4-dimethyl-4-[3-(6-oxo-1H-pyridin-2-yl)phenyl]piperidin-2-one?
The InChIKey is HPPGWNDZEPOJCG-CMAIMYMYSA-N. The full InChI is InChI=1S/C18H19N3O2/c1-18(10-15(19)21(2)17(23)11-18)13-6-3-5-12(9-13)14-7-4-8-16(22)20-14/h3-9,19H,10-11H2,1-2H3,(H,20,22)/b19-15+/t18-/m0/s1.
What are the key properties of (4S)-6-imino-1,4-dimethyl-4-[3-(6-oxo-1H-pyridin-2-yl)phenyl]piperidin-2-one?
(4S)-6-imino-1,4-dimethyl-4-[3-(6-oxo-1H-pyridin-2-yl)phenyl]piperidin-2-one has a molecular weight of 309.37 g/mol, XLogP of 2.53, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-6-imino-1,4-dimethyl-4-[3-(6-oxo-1H-pyridin-2-yl)phenyl]piperidin-2-one is sourced from PubChem (CID 90971258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).