(5Z)-5-[(1-ethyl-2,2,4,7-tetramethylquinolin-6-yl)methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione

C27H29N3O4 — CID 50866741

IUPAC(5Z)-5-[(1-ethyl-2,2,4,7-tetramethylquinolin-6-yl)methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione
SMILESCCN1c2cc(C)c(/C=C3/C(=O)NC(=O)N(c4ccc(OC)cc4)C3=O)cc2C(C)=CC1(C)C
InChIInChI=1S/C27H29N3O4/c1-7-29-23-12-16(2)18(13-21(23)17(3)15-27(29,4)5)14-22-24(31)28-26(33)30(25(22)32)19-8-10-20(34-6)11-9-19/h8-15H,7H2,1-6H3,(H,28,31,33)/b22-14-
InChIKeyBUWHQJLBLVZMPP-HMAPJEAMSA-N
MW459.55 g/mol
LogP4.69
Rot. Bonds4

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

(5Z)-5-[(1-ethyl-2,2,4,7-tetramethylquinolin-6-yl)methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione (PubChem CID 50866741) has the molecular formula C27H29N3O4 and a molecular weight of 459.55 g/mol. Its IUPAC name is (5Z)-5-[(1-ethyl-2,2,4,7-tetramethylquinolin-6-yl)methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5Z)-5-[(1-ethyl-2,2,4,7-tetramethylquinolin-6-yl)methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione
PubChem CID50866741
Molecular FormulaC27H29N3O4
Molecular Weight459.55 g/mol
Exact Mass459.22
IUPAC Name(5Z)-5-[(1-ethyl-2,2,4,7-tetramethylquinolin-6-yl)methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione
SMILESCCN1c2cc(C)c(/C=C3/C(=O)NC(=O)N(c4ccc(OC)cc4)C3=O)cc2C(C)=CC1(C)C
InChIInChI=1S/C27H29N3O4/c1-7-29-23-12-16(2)18(13-21(23)17(3)15-27(29,4)5)14-22-24(31)28-26(33)30(25(22)32)19-8-10-20(34-6)11-9-19/h8-15H,7H2,1-6H3,(H,28,31,33)/b22-14-
InChIKeyBUWHQJLBLVZMPP-HMAPJEAMSA-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-(3,5-dimethylphenyl)-5-[(1-ethyl-2,2,4,7-tetramethylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 50866740
(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-bromophenyl)-5-[(1-ethyl-2,2,4,7-tetramethylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 50866629
(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
(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)-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-(4-chlorophenyl)-5-[(1-ethyl-7-fluoro-2,2,4-trimethylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 50867414
(5Z)-1-(4-methoxyphenyl)-5-[(7-methoxy-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 50869851
(5Z)-5-[(1-ethyl-2,2,4-trimethylquinolin-6-yl)methylidene]-1-(4-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 50866494
(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-(3-ethoxyphenyl)-5-[(1,2,2,4,7-pentamethylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 99887476
(5Z)-1-(2,4-dimethoxyphenyl)-5-[(7-methoxy-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 50869896

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(1-ethyl-2,2,4,7-tetramethylquinolin-6-yl)methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5Z)-5-[(1-ethyl-2,2,4,7-tetramethylquinolin-6-yl)methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione (CID 50866741) is (5Z)-5-[(1-ethyl-2,2,4,7-tetramethylquinolin-6-yl)methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5Z)-5-[(1-ethyl-2,2,4,7-tetramethylquinolin-6-yl)methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5Z)-5-[(1-ethyl-2,2,4,7-tetramethylquinolin-6-yl)methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione is CCN1c2cc(C)c(/C=C3/C(=O)NC(=O)N(c4ccc(OC)cc4)C3=O)cc2C(C)=CC1(C)C.
What is the InChIKey of (5Z)-5-[(1-ethyl-2,2,4,7-tetramethylquinolin-6-yl)methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is BUWHQJLBLVZMPP-HMAPJEAMSA-N. The full InChI is InChI=1S/C27H29N3O4/c1-7-29-23-12-16(2)18(13-21(23)17(3)15-27(29,4)5)14-22-24(31)28-26(33)30(25(22)32)19-8-10-20(34-6)11-9-19/h8-15H,7H2,1-6H3,(H,28,31,33)/b22-14-.
What are the key properties of (5Z)-5-[(1-ethyl-2,2,4,7-tetramethylquinolin-6-yl)methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione?
(5Z)-5-[(1-ethyl-2,2,4,7-tetramethylquinolin-6-yl)methylidene]-1-(4-methoxyphenyl)-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 (5Z)-5-[(1-ethyl-2,2,4,7-tetramethylquinolin-6-yl)methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 50866741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).