(5Z)-5-[(7-chloro-1-ethyl-2,2,4-trimethylquinolin-6-yl)methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione

C26H26ClN3O3 — CID 50866814

IUPAC(5Z)-5-[(7-chloro-1-ethyl-2,2,4-trimethylquinolin-6-yl)methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione
SMILESCCN1c2cc(Cl)c(/C=C3/C(=O)NC(=O)N(c4ccc(C)cc4)C3=O)cc2C(C)=CC1(C)C
InChIInChI=1S/C26H26ClN3O3/c1-6-29-22-13-21(27)17(11-19(22)16(3)14-26(29,4)5)12-20-23(31)28-25(33)30(24(20)32)18-9-7-15(2)8-10-18/h7-14H,6H2,1-5H3,(H,28,31,33)/b20-12-
InChIKeyPURPOKIKUUWAAD-NDENLUEZSA-N
MW463.97 g/mol
LogP5.34
Rot. Bonds3

About (5Z)-5-[(7-chloro-1-ethyl-2,2,4-trimethylquinolin-6-yl)methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione

(5Z)-5-[(7-chloro-1-ethyl-2,2,4-trimethylquinolin-6-yl)methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione (PubChem CID 50866814) has the molecular formula C26H26ClN3O3 and a molecular weight of 463.97 g/mol. Its IUPAC name is (5Z)-5-[(7-chloro-1-ethyl-2,2,4-trimethylquinolin-6-yl)methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5Z)-5-[(7-chloro-1-ethyl-2,2,4-trimethylquinolin-6-yl)methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione
PubChem CID50866814
Molecular FormulaC26H26ClN3O3
Molecular Weight463.97 g/mol
Exact Mass463.17
IUPAC Name(5Z)-5-[(7-chloro-1-ethyl-2,2,4-trimethylquinolin-6-yl)methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione
SMILESCCN1c2cc(Cl)c(/C=C3/C(=O)NC(=O)N(c4ccc(C)cc4)C3=O)cc2C(C)=CC1(C)C
InChIInChI=1S/C26H26ClN3O3/c1-6-29-22-13-21(27)17(11-19(22)16(3)14-26(29,4)5)12-20-23(31)28-25(33)30(24(20)32)18-9-7-15(2)8-10-18/h7-14H,6H2,1-5H3,(H,28,31,33)/b20-12-
InChIKeyPURPOKIKUUWAAD-NDENLUEZSA-N
XLogP5.34
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.97
LogP ≤ 55.34
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-(4-chlorophenyl)-5-[(1-ethyl-7-fluoro-2,2,4-trimethylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 50867414
(5Z)-5-[(7-chloro-1-ethyl-2,2,4-trimethylquinolin-6-yl)methylidene]-1-(2,3-dichlorophenyl)-1,3-diazinane-2,4,6-trione
CID 50867211
(5Z)-1-(4-chlorophenyl)-5-[(1-ethyl-7-methoxy-2,2,4-trimethylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 50868005
(5Z)-1-(3,5-dimethylphenyl)-5-[(1-ethyl-2,2,4,7-tetramethylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 50866740
(5Z)-5-[(1-ethyl-2,2,4,7-tetramethylquinolin-6-yl)methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 50866741
(5E)-5-[(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1-(4-ethoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 99887777
(5Z)-1-(4-chlorophenyl)-5-[(1-ethyl-2,2,4,7-tetramethylquinolin-6-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 50866708
(5Z)-1-(3-bromophenyl)-5-[(1-ethyl-2,2,4,7-tetramethylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 50866629
(5Z)-1-(3,4-dichlorophenyl)-5-[(7-fluoro-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 50869374
(5E)-5-[(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1-(3-fluorophenyl)-1,3-diazinane-2,4,6-trione
CID 99887714
(5Z)-1-(2,3-dimethylphenyl)-5-[(1-ethyl-2,2,4,7-tetramethylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 50866608
(5Z)-5-[(7-chloro-1-ethyl-2,2,4-trimethylquinolin-6-yl)methylidene]imidazolidine-2,4-dione
CID 50866877

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(7-chloro-1-ethyl-2,2,4-trimethylquinolin-6-yl)methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5Z)-5-[(7-chloro-1-ethyl-2,2,4-trimethylquinolin-6-yl)methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione (CID 50866814) is (5Z)-5-[(7-chloro-1-ethyl-2,2,4-trimethylquinolin-6-yl)methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5Z)-5-[(7-chloro-1-ethyl-2,2,4-trimethylquinolin-6-yl)methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5Z)-5-[(7-chloro-1-ethyl-2,2,4-trimethylquinolin-6-yl)methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione is CCN1c2cc(Cl)c(/C=C3/C(=O)NC(=O)N(c4ccc(C)cc4)C3=O)cc2C(C)=CC1(C)C.
What is the InChIKey of (5Z)-5-[(7-chloro-1-ethyl-2,2,4-trimethylquinolin-6-yl)methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is PURPOKIKUUWAAD-NDENLUEZSA-N. The full InChI is InChI=1S/C26H26ClN3O3/c1-6-29-22-13-21(27)17(11-19(22)16(3)14-26(29,4)5)12-20-23(31)28-25(33)30(24(20)32)18-9-7-15(2)8-10-18/h7-14H,6H2,1-5H3,(H,28,31,33)/b20-12-.
What are the key properties of (5Z)-5-[(7-chloro-1-ethyl-2,2,4-trimethylquinolin-6-yl)methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione?
(5Z)-5-[(7-chloro-1-ethyl-2,2,4-trimethylquinolin-6-yl)methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 463.97 g/mol, XLogP of 5.34, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(7-chloro-1-ethyl-2,2,4-trimethylquinolin-6-yl)methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 50866814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).