(3Z,6S)-6-methyl-3-phenacylidenepiperazin-2-one

C13H14N2O2 — CID 5408993

IUPAC(3Z,6S)-6-methyl-3-phenacylidenepiperazin-2-one
SMILESC[C@H]1CN/C(=C\C(=O)c2ccccc2)C(=O)N1
InChIInChI=1S/C13H14N2O2/c1-9-8-14-11(13(17)15-9)7-12(16)10-5-3-2-4-6-10/h2-7,9,14H,8H2,1H3,(H,15,17)/b11-7-/t9-/m0/s1
InChIKeyGKUSCRCVAUAOEB-MKVDPYIPSA-N
MW230.27 g/mol
LogP0.86
Rot. Bonds2

About (3Z,6S)-6-methyl-3-phenacylidenepiperazin-2-one

(3Z,6S)-6-methyl-3-phenacylidenepiperazin-2-one (PubChem CID 5408993) has the molecular formula C13H14N2O2 and a molecular weight of 230.27 g/mol. Its IUPAC name is (3Z,6S)-6-methyl-3-phenacylidenepiperazin-2-one.

Molecular Properties

Compound Name(3Z,6S)-6-methyl-3-phenacylidenepiperazin-2-one
PubChem CID5408993
Molecular FormulaC13H14N2O2
Molecular Weight230.27 g/mol
Exact Mass230.11
IUPAC Name(3Z,6S)-6-methyl-3-phenacylidenepiperazin-2-one
SMILESC[C@H]1CN/C(=C\C(=O)c2ccccc2)C(=O)N1
InChIInChI=1S/C13H14N2O2/c1-9-8-14-11(13(17)15-9)7-12(16)10-5-3-2-4-6-10/h2-7,9,14H,8H2,1H3,(H,15,17)/b11-7-/t9-/m0/s1
InChIKeyGKUSCRCVAUAOEB-MKVDPYIPSA-N
XLogP0.86
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.27
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (3Z,6S)-6-methyl-3-phenacylidenepiperazin-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

Related Compounds

(3E,6R)-6-methyl-3-[(E)-2-oxo-4-phenylbut-3-enylidene]piperazin-2-one
CID 98145126
(2Z)-2-[(3Z,4aR,8aS)-3-phenacylidene-1,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-ylidene]-1-phenylethanone
CID 6478617
(2Z)-2-[(3Z,4aR,8aR)-3-phenacylidene-1,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-ylidene]-1-phenylethanone
CID 5472183
3-[2-(4-fluorophenyl)-2-oxoethylidene]piperazin-2-one
CID 2875892
2-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-ylidene]-1-phenylethanone
CID 59995843
2-phenacylidene-1H-indol-3-one
CID 73190948
(2E)-2-phenacylidene-1H-indol-3-one
CID 82254422
benzoic acid;(3R,4R)-3,4-dimethylpyrrolidine
CID 173423952
(3Z)-3-phenacylidene-1H-indol-2-one
CID 682362
(1S,4R)-1,7,7-trimethyl-3-phenacylidenebicyclo[2.2.1]heptan-2-one
CID 90927855
(3E)-3-[2-(4-methylphenyl)-2-oxoethylidene]-2,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one
CID 5292145
(5Z)-5-phenacylidenepyrrolidin-2-one
CID 131465370

Frequently Asked Questions

What is the IUPAC name of (3Z,6S)-6-methyl-3-phenacylidenepiperazin-2-one?
The IUPAC name of (3Z,6S)-6-methyl-3-phenacylidenepiperazin-2-one (CID 5408993) is (3Z,6S)-6-methyl-3-phenacylidenepiperazin-2-one.
What is the SMILES notation for (3Z,6S)-6-methyl-3-phenacylidenepiperazin-2-one?
The canonical SMILES for (3Z,6S)-6-methyl-3-phenacylidenepiperazin-2-one is C[C@H]1CN/C(=C\C(=O)c2ccccc2)C(=O)N1.
What is the InChIKey of (3Z,6S)-6-methyl-3-phenacylidenepiperazin-2-one?
The InChIKey is GKUSCRCVAUAOEB-MKVDPYIPSA-N. The full InChI is InChI=1S/C13H14N2O2/c1-9-8-14-11(13(17)15-9)7-12(16)10-5-3-2-4-6-10/h2-7,9,14H,8H2,1H3,(H,15,17)/b11-7-/t9-/m0/s1.
What are the key properties of (3Z,6S)-6-methyl-3-phenacylidenepiperazin-2-one?
(3Z,6S)-6-methyl-3-phenacylidenepiperazin-2-one has a molecular weight of 230.27 g/mol, XLogP of 0.86, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,6S)-6-methyl-3-phenacylidenepiperazin-2-one is sourced from PubChem (CID 5408993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).