(5Z)-1-(4-bromo-2-methylphenyl)-5-[(7-methoxy-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione

C28H32BrN3O4 — CID 50863813

About (5Z)-1-(4-bromo-2-methylphenyl)-5-[(7-methoxy-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione

(5Z)-1-(4-bromo-2-methylphenyl)-5-[(7-methoxy-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 50863813) has the molecular formula C28H32BrN3O4 and a molecular weight of 554.49 g/mol. Its IUPAC name is (5Z)-1-(4-bromo-2-methylphenyl)-5-[(7-methoxy-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: (5Z)-1-(4-bromo-2-methylphenyl)-5-[(7-methoxy-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione
• PubChem CID: 50863813
• Molecular Formula: C28H32BrN3O4
• Molecular Weight: 554.49 g/mol
• Exact Mass: 553.16
• IUPAC Name: (5Z)-1-(4-bromo-2-methylphenyl)-5-[(7-methoxy-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione
• SMILES: CCCN1c2cc(OC)c(/C=C3/C(=O)NC(=O)N(c4ccc(Br)cc4C)C3=O)cc2C(C)CC1(C)C
• InChI: InChI=1S/C28H32BrN3O4/c1-7-10-31-23-14-24(36-6)18(12-20(23)17(3)15-28(31,4)5)13-21-25(33)30-27(35)32(26(21)34)22-9-8-19(29)11-16(22)2/h8-9,11-14,17H,7,10,15H2,1-6H3,(H,30,33,35)/b21-13-
• InChIKey: NZJFQQRIOZOGIQ-BKUYFWCQSA-N
• XLogP: 5.93
• TPSA: 78.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.49
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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'}

Frequently Asked Questions

What is the IUPAC name of (5Z)-1-(4-bromo-2-methylphenyl)-5-[(7-methoxy-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione?

The IUPAC name of (5Z)-1-(4-bromo-2-methylphenyl)-5-[(7-methoxy-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione (CID 50863813) is (5Z)-1-(4-bromo-2-methylphenyl)-5-[(7-methoxy-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione.

What is the SMILES notation for (5Z)-1-(4-bromo-2-methylphenyl)-5-[(7-methoxy-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione?

The canonical SMILES for (5Z)-1-(4-bromo-2-methylphenyl)-5-[(7-methoxy-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione is CCCN1c2cc(OC)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-[(7-methoxy-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione?

The InChIKey is NZJFQQRIOZOGIQ-BKUYFWCQSA-N. The full InChI is InChI=1S/C28H32BrN3O4/c1-7-10-31-23-14-24(36-6)18(12-20(23)17(3)15-28(31,4)5)13-21-25(33)30-27(35)32(26(21)34)22-9-8-19(29)11-16(22)2/h8-9,11-14,17H,7,10,15H2,1-6H3,(H,30,33,35)/b21-13-.

What are the key properties of (5Z)-1-(4-bromo-2-methylphenyl)-5-[(7-methoxy-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione?

(5Z)-1-(4-bromo-2-methylphenyl)-5-[(7-methoxy-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 554.49 g/mol, XLogP of 5.93, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-1-(4-bromo-2-methylphenyl)-5-[(7-methoxy-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 50863813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).