(5Z)-1-(4-bromophenyl)-5-[(2,2,4,7-tetramethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione

C27H30BrN3O3 — CID 50862507

About (5Z)-1-(4-bromophenyl)-5-[(2,2,4,7-tetramethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione

(5Z)-1-(4-bromophenyl)-5-[(2,2,4,7-tetramethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 50862507) has the molecular formula C27H30BrN3O3 and a molecular weight of 524.46 g/mol. Its IUPAC name is (5Z)-1-(4-bromophenyl)-5-[(2,2,4,7-tetramethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: (5Z)-1-(4-bromophenyl)-5-[(2,2,4,7-tetramethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione
• PubChem CID: 50862507
• Molecular Formula: C27H30BrN3O3
• Molecular Weight: 524.46 g/mol
• Exact Mass: 523.15
• IUPAC Name: (5Z)-1-(4-bromophenyl)-5-[(2,2,4,7-tetramethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione
• SMILES: CCCN1c2cc(C)c(/C=C3/C(=O)NC(=O)N(c4ccc(Br)cc4)C3=O)cc2C(C)CC1(C)C
• InChI: InChI=1S/C27H30BrN3O3/c1-6-11-30-23-12-16(2)18(13-21(23)17(3)15-27(30,4)5)14-22-24(32)29-26(34)31(25(22)33)20-9-7-19(28)8-10-20/h7-10,12-14,17H,6,11,15H2,1-5H3,(H,29,32,34)/b22-14-
• InChIKey: MIHBFLUUMAHFGL-HMAPJEAMSA-N
• XLogP: 5.93
• TPSA: 69.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.46
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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-bromophenyl)-5-[(2,2,4,7-tetramethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione?

The IUPAC name of (5Z)-1-(4-bromophenyl)-5-[(2,2,4,7-tetramethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione (CID 50862507) is (5Z)-1-(4-bromophenyl)-5-[(2,2,4,7-tetramethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione.

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

The canonical SMILES for (5Z)-1-(4-bromophenyl)-5-[(2,2,4,7-tetramethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione is CCCN1c2cc(C)c(/C=C3/C(=O)NC(=O)N(c4ccc(Br)cc4)C3=O)cc2C(C)CC1(C)C.

What is the InChIKey of (5Z)-1-(4-bromophenyl)-5-[(2,2,4,7-tetramethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione?

The InChIKey is MIHBFLUUMAHFGL-HMAPJEAMSA-N. The full InChI is InChI=1S/C27H30BrN3O3/c1-6-11-30-23-12-16(2)18(13-21(23)17(3)15-27(30,4)5)14-22-24(32)29-26(34)31(25(22)33)20-9-7-19(28)8-10-20/h7-10,12-14,17H,6,11,15H2,1-5H3,(H,29,32,34)/b22-14-.

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

(5Z)-1-(4-bromophenyl)-5-[(2,2,4,7-tetramethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 524.46 g/mol, XLogP of 5.93, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-1-(4-bromophenyl)-5-[(2,2,4,7-tetramethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 50862507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).