5-[(1R,5R,6E)-1-amino-6-ethylidene-3,5-dimethylcyclohex-3-en-1-yl]-6-methyl-1H-pyridin-2-one

C16H22N2O — CID 68652246

IUPAC5-[(1R,5R,6E)-1-amino-6-ethylidene-3,5-dimethylcyclohex-3-en-1-yl]-6-methyl-1H-pyridin-2-one
SMILESC/C=C1\[C@H](C)C=C(C)C[C@]1(N)c1ccc(=O)[nH]c1C
InChIInChI=1S/C16H22N2O/c1-5-13-11(3)8-10(2)9-16(13,17)14-6-7-15(19)18-12(14)4/h5-8,11H,9,17H2,1-4H3,(H,18,19)/b13-5+/t11-,16-/m1/s1
InChIKeyFKPZGLPPFDRQMV-SXYXCRMUSA-N
MW258.37 g/mol
LogP2.77
Rot. Bonds1

About 5-[(1R,5R,6E)-1-amino-6-ethylidene-3,5-dimethylcyclohex-3-en-1-yl]-6-methyl-1H-pyridin-2-one

5-[(1R,5R,6E)-1-amino-6-ethylidene-3,5-dimethylcyclohex-3-en-1-yl]-6-methyl-1H-pyridin-2-one (PubChem CID 68652246) has the molecular formula C16H22N2O and a molecular weight of 258.37 g/mol. Its IUPAC name is 5-[(1R,5R,6E)-1-amino-6-ethylidene-3,5-dimethylcyclohex-3-en-1-yl]-6-methyl-1H-pyridin-2-one.

Molecular Properties

Compound Name5-[(1R,5R,6E)-1-amino-6-ethylidene-3,5-dimethylcyclohex-3-en-1-yl]-6-methyl-1H-pyridin-2-one
PubChem CID68652246
Molecular FormulaC16H22N2O
Molecular Weight258.37 g/mol
Exact Mass258.17
IUPAC Name5-[(1R,5R,6E)-1-amino-6-ethylidene-3,5-dimethylcyclohex-3-en-1-yl]-6-methyl-1H-pyridin-2-one
SMILESC/C=C1\[C@H](C)C=C(C)C[C@]1(N)c1ccc(=O)[nH]c1C
InChIInChI=1S/C16H22N2O/c1-5-13-11(3)8-10(2)9-16(13,17)14-6-7-15(19)18-12(14)4/h5-8,11H,9,17H2,1-4H3,(H,18,19)/b13-5+/t11-,16-/m1/s1
InChIKeyFKPZGLPPFDRQMV-SXYXCRMUSA-N
XLogP2.77
TPSA58.88 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.37
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(1R,5R,6E)-1-amino-6-ethylidene-3,5-dimethylcyclohex-3-en-1-yl]-6-methyl-1H-pyridin-2-one?
The IUPAC name of 5-[(1R,5R,6E)-1-amino-6-ethylidene-3,5-dimethylcyclohex-3-en-1-yl]-6-methyl-1H-pyridin-2-one (CID 68652246) is 5-[(1R,5R,6E)-1-amino-6-ethylidene-3,5-dimethylcyclohex-3-en-1-yl]-6-methyl-1H-pyridin-2-one.
What is the SMILES notation for 5-[(1R,5R,6E)-1-amino-6-ethylidene-3,5-dimethylcyclohex-3-en-1-yl]-6-methyl-1H-pyridin-2-one?
The canonical SMILES for 5-[(1R,5R,6E)-1-amino-6-ethylidene-3,5-dimethylcyclohex-3-en-1-yl]-6-methyl-1H-pyridin-2-one is C/C=C1\[C@H](C)C=C(C)C[C@]1(N)c1ccc(=O)[nH]c1C.
What is the InChIKey of 5-[(1R,5R,6E)-1-amino-6-ethylidene-3,5-dimethylcyclohex-3-en-1-yl]-6-methyl-1H-pyridin-2-one?
The InChIKey is FKPZGLPPFDRQMV-SXYXCRMUSA-N. The full InChI is InChI=1S/C16H22N2O/c1-5-13-11(3)8-10(2)9-16(13,17)14-6-7-15(19)18-12(14)4/h5-8,11H,9,17H2,1-4H3,(H,18,19)/b13-5+/t11-,16-/m1/s1.
What are the key properties of 5-[(1R,5R,6E)-1-amino-6-ethylidene-3,5-dimethylcyclohex-3-en-1-yl]-6-methyl-1H-pyridin-2-one?
5-[(1R,5R,6E)-1-amino-6-ethylidene-3,5-dimethylcyclohex-3-en-1-yl]-6-methyl-1H-pyridin-2-one has a molecular weight of 258.37 g/mol, XLogP of 2.77, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1R,5R,6E)-1-amino-6-ethylidene-3,5-dimethylcyclohex-3-en-1-yl]-6-methyl-1H-pyridin-2-one is sourced from PubChem (CID 68652246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).