(5Z)-1-(4-bromo-2-methylphenyl)-5-[(2,2,4,7-tetramethyl-1-propylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione

C28H30BrN3O3 — CID 50868662

IUPAC(5Z)-1-(4-bromo-2-methylphenyl)-5-[(2,2,4,7-tetramethyl-1-propylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESCCCN1c2cc(C)c(/C=C3/C(=O)NC(=O)N(c4ccc(Br)cc4C)C3=O)cc2C(C)=CC1(C)C
InChIInChI=1S/C28H30BrN3O3/c1-7-10-31-24-12-16(2)19(13-21(24)18(4)15-28(31,5)6)14-22-25(33)30-27(35)32(26(22)34)23-9-8-20(29)11-17(23)3/h8-9,11-15H,7,10H2,1-6H3,(H,30,33,35)/b22-14-
InChIKeySKMGAYOUDXWYCS-HMAPJEAMSA-N
MW536.47 g/mol
LogP6.14
Rot. Bonds4

About (5Z)-1-(4-bromo-2-methylphenyl)-5-[(2,2,4,7-tetramethyl-1-propylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione

(5Z)-1-(4-bromo-2-methylphenyl)-5-[(2,2,4,7-tetramethyl-1-propylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 50868662) has the molecular formula C28H30BrN3O3 and a molecular weight of 536.47 g/mol. Its IUPAC name is (5Z)-1-(4-bromo-2-methylphenyl)-5-[(2,2,4,7-tetramethyl-1-propylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5Z)-1-(4-bromo-2-methylphenyl)-5-[(2,2,4,7-tetramethyl-1-propylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID50868662
Molecular FormulaC28H30BrN3O3
Molecular Weight536.47 g/mol
Exact Mass535.15
IUPAC Name(5Z)-1-(4-bromo-2-methylphenyl)-5-[(2,2,4,7-tetramethyl-1-propylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESCCCN1c2cc(C)c(/C=C3/C(=O)NC(=O)N(c4ccc(Br)cc4C)C3=O)cc2C(C)=CC1(C)C
InChIInChI=1S/C28H30BrN3O3/c1-7-10-31-24-12-16(2)19(13-21(24)18(4)15-28(31,5)6)14-22-25(33)30-27(35)32(26(22)34)23-9-8-20(29)11-17(23)3/h8-9,11-15H,7,10H2,1-6H3,(H,30,33,35)/b22-14-
InChIKeySKMGAYOUDXWYCS-HMAPJEAMSA-N
XLogP6.14
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.47
LogP ≤ 56.14
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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Frequently Asked Questions

What is the IUPAC name of (5Z)-1-(4-bromo-2-methylphenyl)-5-[(2,2,4,7-tetramethyl-1-propylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of (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) is (5Z)-1-(4-bromo-2-methylphenyl)-5-[(2,2,4,7-tetramethyl-1-propylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5Z)-1-(4-bromo-2-methylphenyl)-5-[(2,2,4,7-tetramethyl-1-propylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5Z)-1-(4-bromo-2-methylphenyl)-5-[(2,2,4,7-tetramethyl-1-propylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione is CCCN1c2cc(C)c(/C=C3/C(=O)NC(=O)N(c4ccc(Br)cc4C)C3=O)cc2C(C)=CC1(C)C.
What is the InChIKey of (5Z)-1-(4-bromo-2-methylphenyl)-5-[(2,2,4,7-tetramethyl-1-propylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is SKMGAYOUDXWYCS-HMAPJEAMSA-N. The full InChI is InChI=1S/C28H30BrN3O3/c1-7-10-31-24-12-16(2)19(13-21(24)18(4)15-28(31,5)6)14-22-25(33)30-27(35)32(26(22)34)23-9-8-20(29)11-17(23)3/h8-9,11-15H,7,10H2,1-6H3,(H,30,33,35)/b22-14-.
What are the key properties of (5Z)-1-(4-bromo-2-methylphenyl)-5-[(2,2,4,7-tetramethyl-1-propylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione?
(5Z)-1-(4-bromo-2-methylphenyl)-5-[(2,2,4,7-tetramethyl-1-propylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 536.47 g/mol, XLogP of 6.14, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-1-(4-bromo-2-methylphenyl)-5-[(2,2,4,7-tetramethyl-1-propylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 50868662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).