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

C27H29N3O4 — CID 99887476

IUPAC(5E)-1-(3-ethoxyphenyl)-5-[(1,2,2,4,7-pentamethylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESCCOc1cccc(N2C(=O)NC(=O)/C(=C\c3cc4c(cc3C)N(C)C(C)(C)C=C4C)C2=O)c1
InChIInChI=1S/C27H29N3O4/c1-7-34-20-10-8-9-19(14-20)30-25(32)22(24(31)28-26(30)33)13-18-12-21-17(3)15-27(4,5)29(6)23(21)11-16(18)2/h8-15H,7H2,1-6H3,(H,28,31,33)/b22-13+
InChIKeyVJHQNYHRDHPBSZ-LPYMAVHISA-N
MW459.55 g/mol
LogP4.69
Rot. Bonds4

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

(5E)-1-(3-ethoxyphenyl)-5-[(1,2,2,4,7-pentamethylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 99887476) has the molecular formula C27H29N3O4 and a molecular weight of 459.55 g/mol. Its IUPAC name is (5E)-1-(3-ethoxyphenyl)-5-[(1,2,2,4,7-pentamethylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5E)-1-(3-ethoxyphenyl)-5-[(1,2,2,4,7-pentamethylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID99887476
Molecular FormulaC27H29N3O4
Molecular Weight459.55 g/mol
Exact Mass459.22
IUPAC Name(5E)-1-(3-ethoxyphenyl)-5-[(1,2,2,4,7-pentamethylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESCCOc1cccc(N2C(=O)NC(=O)/C(=C\c3cc4c(cc3C)N(C)C(C)(C)C=C4C)C2=O)c1
InChIInChI=1S/C27H29N3O4/c1-7-34-20-10-8-9-19(14-20)30-25(32)22(24(31)28-26(30)33)13-18-12-21-17(3)15-27(4,5)29(6)23(21)11-16(18)2/h8-15H,7H2,1-6H3,(H,28,31,33)/b22-13+
InChIKeyVJHQNYHRDHPBSZ-LPYMAVHISA-N
XLogP4.69
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(3-ethoxyphenyl)-5-[(7-methoxy-1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 50865855
(5Z)-1-(3-methylphenyl)-5-[(1,2,2,4,7-pentamethylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 50864545
(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-ethoxyphenyl)-5-[(7-methoxy-1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 50865848
(5E)-1-(2,3-dimethylphenyl)-5-[(1,2,2,4,7-pentamethylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 99887614
(5E)-5-[[4-(diethylamino)-2-methylphenyl]methylidene]-1-(3-ethoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 7345536
(5Z)-1-(3-bromophenyl)-5-[(1-ethyl-2,2,4,7-tetramethylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 50866629
(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-bromophenyl)-5-[(7-methoxy-1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 50865863
(5Z)-1-(3-ethoxyphenyl)-5-[(7-methoxy-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 50869859
(5E)-5-[(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1-(3-fluorophenyl)-1,3-diazinane-2,4,6-trione
CID 99887714

Frequently Asked Questions

What is the IUPAC name of (5E)-1-(3-ethoxyphenyl)-5-[(1,2,2,4,7-pentamethylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5E)-1-(3-ethoxyphenyl)-5-[(1,2,2,4,7-pentamethylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione (CID 99887476) is (5E)-1-(3-ethoxyphenyl)-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-(3-ethoxyphenyl)-5-[(1,2,2,4,7-pentamethylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5E)-1-(3-ethoxyphenyl)-5-[(1,2,2,4,7-pentamethylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione is CCOc1cccc(N2C(=O)NC(=O)/C(=C\c3cc4c(cc3C)N(C)C(C)(C)C=C4C)C2=O)c1.
What is the InChIKey of (5E)-1-(3-ethoxyphenyl)-5-[(1,2,2,4,7-pentamethylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is VJHQNYHRDHPBSZ-LPYMAVHISA-N. The full InChI is InChI=1S/C27H29N3O4/c1-7-34-20-10-8-9-19(14-20)30-25(32)22(24(31)28-26(30)33)13-18-12-21-17(3)15-27(4,5)29(6)23(21)11-16(18)2/h8-15H,7H2,1-6H3,(H,28,31,33)/b22-13+.
What are the key properties of (5E)-1-(3-ethoxyphenyl)-5-[(1,2,2,4,7-pentamethylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione?
(5E)-1-(3-ethoxyphenyl)-5-[(1,2,2,4,7-pentamethylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 459.55 g/mol, XLogP of 4.69, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-1-(3-ethoxyphenyl)-5-[(1,2,2,4,7-pentamethylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 99887476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).