5-[(7-chloro-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione

C22H26ClN3O3 — CID 50868909

IUPAC5-[(7-chloro-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
SMILESCCCN1c2cc(Cl)c(C=C3C(=O)N(C)C(=O)N(C)C3=O)cc2C(C)=CC1(C)C
InChIInChI=1S/C22H26ClN3O3/c1-7-8-26-18-11-17(23)14(9-15(18)13(2)12-22(26,3)4)10-16-19(27)24(5)21(29)25(6)20(16)28/h9-12H,7-8H2,1-6H3
InChIKeyNWEPGPRYOPAIBT-UHFFFAOYSA-N
MW415.92 g/mol
LogP4.19
Rot. Bonds3

About 5-[(7-chloro-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione

5-[(7-chloro-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione (PubChem CID 50868909) has the molecular formula C22H26ClN3O3 and a molecular weight of 415.92 g/mol. Its IUPAC name is 5-[(7-chloro-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[(7-chloro-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
PubChem CID50868909
Molecular FormulaC22H26ClN3O3
Molecular Weight415.92 g/mol
Exact Mass415.17
IUPAC Name5-[(7-chloro-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
SMILESCCCN1c2cc(Cl)c(C=C3C(=O)N(C)C(=O)N(C)C3=O)cc2C(C)=CC1(C)C
InChIInChI=1S/C22H26ClN3O3/c1-7-8-26-18-11-17(23)14(9-15(18)13(2)12-22(26,3)4)10-16-19(27)24(5)21(29)25(6)20(16)28/h9-12H,7-8H2,1-6H3
InChIKeyNWEPGPRYOPAIBT-UHFFFAOYSA-N
XLogP4.19
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.92
LogP ≤ 54.19
H-Bond Donors ≤ 50
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

5-[(7-chloro-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 50868900
5-[(7-fluoro-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 50869337
(5E)-3-[(4-chlorophenyl)methyl]-5-[(7-chloro-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]imidazolidine-2,4-dione
CID 50869158
(5E)-5-[(7-chloro-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 50869155
(5Z)-1-(3-bromophenyl)-5-[(7-chloro-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 50869121
2,2,4,7-tetramethyl-1-propylquinoline-6-carbaldehyde
CID 50868619
5-[(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 50865137
(5Z)-5-[(7-chloro-1-ethyl-2,2,4-trimethylquinolin-6-yl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 50866870
5-[(7-methoxy-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 50869711
(5Z)-5-[(7-chloro-1-ethyl-2,2,4-trimethylquinolin-6-yl)methylidene]imidazolidine-2,4-dione
CID 50866877
(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
(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

Frequently Asked Questions

What is the IUPAC name of 5-[(7-chloro-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[(7-chloro-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione (CID 50868909) is 5-[(7-chloro-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[(7-chloro-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[(7-chloro-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione is CCCN1c2cc(Cl)c(C=C3C(=O)N(C)C(=O)N(C)C3=O)cc2C(C)=CC1(C)C.
What is the InChIKey of 5-[(7-chloro-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione?
The InChIKey is NWEPGPRYOPAIBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN3O3/c1-7-8-26-18-11-17(23)14(9-15(18)13(2)12-22(26,3)4)10-16-19(27)24(5)21(29)25(6)20(16)28/h9-12H,7-8H2,1-6H3.
What are the key properties of 5-[(7-chloro-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione?
5-[(7-chloro-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione has a molecular weight of 415.92 g/mol, XLogP of 4.19, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(7-chloro-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 50868909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).