(5E)-1-(2,3-dimethylphenyl)-5-[(1,2,2,4,7-pentamethylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione

C27H29N3O3 — CID 99887614

IUPAC(5E)-1-(2,3-dimethylphenyl)-5-[(1,2,2,4,7-pentamethylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESCC1=CC(C)(C)N(C)c2cc(C)c(/C=C3\C(=O)NC(=O)N(c4cccc(C)c4C)C3=O)cc21
InChIInChI=1S/C27H29N3O3/c1-15-9-8-10-22(18(15)4)30-25(32)21(24(31)28-26(30)33)13-19-12-20-17(3)14-27(5,6)29(7)23(20)11-16(19)2/h8-14H,1-7H3,(H,28,31,33)/b21-13+
InChIKeyJSZSBGYSMXKDBC-FYJGNVAPSA-N
MW443.55 g/mol
LogP4.91
Rot. Bonds2

About (5E)-1-(2,3-dimethylphenyl)-5-[(1,2,2,4,7-pentamethylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione

(5E)-1-(2,3-dimethylphenyl)-5-[(1,2,2,4,7-pentamethylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 99887614) has the molecular formula C27H29N3O3 and a molecular weight of 443.55 g/mol. Its IUPAC name is (5E)-1-(2,3-dimethylphenyl)-5-[(1,2,2,4,7-pentamethylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5E)-1-(2,3-dimethylphenyl)-5-[(1,2,2,4,7-pentamethylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID99887614
Molecular FormulaC27H29N3O3
Molecular Weight443.55 g/mol
Exact Mass443.22
IUPAC Name(5E)-1-(2,3-dimethylphenyl)-5-[(1,2,2,4,7-pentamethylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESCC1=CC(C)(C)N(C)c2cc(C)c(/C=C3\C(=O)NC(=O)N(c4cccc(C)c4C)C3=O)cc21
InChIInChI=1S/C27H29N3O3/c1-15-9-8-10-22(18(15)4)30-25(32)21(24(31)28-26(30)33)13-19-12-20-17(3)14-27(5,6)29(7)23(20)11-16(19)2/h8-14H,1-7H3,(H,28,31,33)/b21-13+
InChIKeyJSZSBGYSMXKDBC-FYJGNVAPSA-N
XLogP4.91
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.55
LogP ≤ 54.91
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-dimethylphenyl)-5-[(1-ethyl-2,2,4,7-tetramethylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 50866608
(5E)-1-(2,3-dimethylphenyl)-5-[(1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 99887335
(5Z)-1-(3-methylphenyl)-5-[(1,2,2,4,7-pentamethylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 50864545
(5E)-1-(3-ethoxyphenyl)-5-[(1,2,2,4,7-pentamethylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 99887476
(5E)-1-(2-fluorophenyl)-5-[(1,2,2,4,7-pentamethylquinolin-6-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 99887456
(5Z)-1-(2-ethylphenyl)-5-[(7-fluoro-1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 50865710
(5E)-1-(3-chlorophenyl)-5-[(1,2,2,4,7-pentamethylquinolin-6-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 99887466
(5Z)-1-(3-chlorophenyl)-5-[(1,2,2,4,7-pentamethylquinolin-6-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 50864529
(5Z)-1-(3,5-dimethylphenyl)-5-[(1,2,2,4,7-pentamethylquinolin-6-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 50864600
(5E)-1-(4-chlorophenyl)-5-[(1,2,2,4,7-pentamethylquinolin-6-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 99887449
(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-(4-bromo-2-methylphenyl)-5-[(2,2,4,7-tetramethyl-1-propylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 50868662

Frequently Asked Questions

What is the IUPAC name of (5E)-1-(2,3-dimethylphenyl)-5-[(1,2,2,4,7-pentamethylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5E)-1-(2,3-dimethylphenyl)-5-[(1,2,2,4,7-pentamethylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione (CID 99887614) is (5E)-1-(2,3-dimethylphenyl)-5-[(1,2,2,4,7-pentamethylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5E)-1-(2,3-dimethylphenyl)-5-[(1,2,2,4,7-pentamethylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5E)-1-(2,3-dimethylphenyl)-5-[(1,2,2,4,7-pentamethylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione is CC1=CC(C)(C)N(C)c2cc(C)c(/C=C3\C(=O)NC(=O)N(c4cccc(C)c4C)C3=O)cc21.
What is the InChIKey of (5E)-1-(2,3-dimethylphenyl)-5-[(1,2,2,4,7-pentamethylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is JSZSBGYSMXKDBC-FYJGNVAPSA-N. The full InChI is InChI=1S/C27H29N3O3/c1-15-9-8-10-22(18(15)4)30-25(32)21(24(31)28-26(30)33)13-19-12-20-17(3)14-27(5,6)29(7)23(20)11-16(19)2/h8-14H,1-7H3,(H,28,31,33)/b21-13+.
What are the key properties of (5E)-1-(2,3-dimethylphenyl)-5-[(1,2,2,4,7-pentamethylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione?
(5E)-1-(2,3-dimethylphenyl)-5-[(1,2,2,4,7-pentamethylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 443.55 g/mol, XLogP of 4.91, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-1-(2,3-dimethylphenyl)-5-[(1,2,2,4,7-pentamethylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 99887614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).