(5Z)-5-[(1-ethyl-2,2,4-trimethylquinolin-6-yl)methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione

C26H27N3O3 — CID 50866049

IUPAC(5Z)-5-[(1-ethyl-2,2,4-trimethylquinolin-6-yl)methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione
SMILESCCN1c2ccc(/C=C3/C(=O)NC(=O)N(c4cccc(C)c4)C3=O)cc2C(C)=CC1(C)C
InChIInChI=1S/C26H27N3O3/c1-6-28-22-11-10-18(13-20(22)17(3)15-26(28,4)5)14-21-23(30)27-25(32)29(24(21)31)19-9-7-8-16(2)12-19/h7-15H,6H2,1-5H3,(H,27,30,32)/b21-14-
InChIKeyLBCYDIUUPDLFHC-STZFKDTASA-N
MW429.52 g/mol
LogP4.68
Rot. Bonds3

About (5Z)-5-[(1-ethyl-2,2,4-trimethylquinolin-6-yl)methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione

(5Z)-5-[(1-ethyl-2,2,4-trimethylquinolin-6-yl)methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione (PubChem CID 50866049) has the molecular formula C26H27N3O3 and a molecular weight of 429.52 g/mol. Its IUPAC name is (5Z)-5-[(1-ethyl-2,2,4-trimethylquinolin-6-yl)methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5Z)-5-[(1-ethyl-2,2,4-trimethylquinolin-6-yl)methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione
PubChem CID50866049
Molecular FormulaC26H27N3O3
Molecular Weight429.52 g/mol
Exact Mass429.21
IUPAC Name(5Z)-5-[(1-ethyl-2,2,4-trimethylquinolin-6-yl)methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione
SMILESCCN1c2ccc(/C=C3/C(=O)NC(=O)N(c4cccc(C)c4)C3=O)cc2C(C)=CC1(C)C
InChIInChI=1S/C26H27N3O3/c1-6-28-22-11-10-18(13-20(22)17(3)15-26(28,4)5)14-21-23(30)27-25(32)29(24(21)31)19-9-7-8-16(2)12-19/h7-15H,6H2,1-5H3,(H,27,30,32)/b21-14-
InChIKeyLBCYDIUUPDLFHC-STZFKDTASA-N
XLogP4.68
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

(5Z)-1-(2,3-dichlorophenyl)-5-[(1-ethyl-2,2,4-trimethylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 50866452
(5Z)-1-phenyl-5-[(2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 50868070
(5E)-1-(4-bromo-2-methylphenyl)-5-[(1-ethyl-2,2,4-trimethylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 99888157
(5Z)-1-(4-bromo-2-methylphenyl)-5-[(1-ethyl-2,2,4-trimethylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 50866435
(5Z)-1-phenyl-5-[(1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 50864376
(5E)-1-(3-methylphenyl)-2-sulfanylidene-5-[(1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1,3-diazinane-4,6-dione
CID 99887337
(5E)-1-(2,4-dimethylphenyl)-5-[(1-ethyl-2,2,4-trimethylquinolin-6-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 99888193
(5E)-1-(3-fluorophenyl)-5-[(1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 99887377
(5E)-5-[(1-ethyl-2,2,4-trimethylquinolin-6-yl)methylidene]-1-(2-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 99888189
(5E)-1-(2-ethylphenyl)-5-[(1-ethyl-2,2,4-trimethylquinolin-6-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 99888143
(5Z)-1-(3-methylphenyl)-5-[(1,2,2,4,7-pentamethylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 50864545
(5Z)-1-(3-bromophenyl)-5-[(1-ethyl-2,2,4,7-tetramethylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 50866629

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(1-ethyl-2,2,4-trimethylquinolin-6-yl)methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5Z)-5-[(1-ethyl-2,2,4-trimethylquinolin-6-yl)methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione (CID 50866049) is (5Z)-5-[(1-ethyl-2,2,4-trimethylquinolin-6-yl)methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5Z)-5-[(1-ethyl-2,2,4-trimethylquinolin-6-yl)methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5Z)-5-[(1-ethyl-2,2,4-trimethylquinolin-6-yl)methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione is CCN1c2ccc(/C=C3/C(=O)NC(=O)N(c4cccc(C)c4)C3=O)cc2C(C)=CC1(C)C.
What is the InChIKey of (5Z)-5-[(1-ethyl-2,2,4-trimethylquinolin-6-yl)methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is LBCYDIUUPDLFHC-STZFKDTASA-N. The full InChI is InChI=1S/C26H27N3O3/c1-6-28-22-11-10-18(13-20(22)17(3)15-26(28,4)5)14-21-23(30)27-25(32)29(24(21)31)19-9-7-8-16(2)12-19/h7-15H,6H2,1-5H3,(H,27,30,32)/b21-14-.
What are the key properties of (5Z)-5-[(1-ethyl-2,2,4-trimethylquinolin-6-yl)methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione?
(5Z)-5-[(1-ethyl-2,2,4-trimethylquinolin-6-yl)methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 429.52 g/mol, XLogP of 4.68, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(1-ethyl-2,2,4-trimethylquinolin-6-yl)methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 50866049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).