(5E)-5-[[(4S)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-1-(2,3-dichlorophenyl)-1,3-diazinane-2,4,6-trione

C24H22Cl3N3O3 — CID 99886261

About (5E)-5-[[(4S)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-1-(2,3-dichlorophenyl)-1,3-diazinane-2,4,6-trione

(5E)-5-[[(4S)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-1-(2,3-dichlorophenyl)-1,3-diazinane-2,4,6-trione (PubChem CID 99886261) has the molecular formula C24H22Cl3N3O3 and a molecular weight of 506.82 g/mol. Its IUPAC name is (5E)-5-[[(4S)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-1-(2,3-dichlorophenyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: (5E)-5-[[(4S)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-1-(2,3-dichlorophenyl)-1,3-diazinane-2,4,6-trione
• PubChem CID: 99886261
• Molecular Formula: C24H22Cl3N3O3
• Molecular Weight: 506.82 g/mol
• Exact Mass: 505.07
• IUPAC Name: (5E)-5-[[(4S)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-1-(2,3-dichlorophenyl)-1,3-diazinane-2,4,6-trione
• SMILES: C[C@H]1CC(C)(C)N(C)c2cc(Cl)c(/C=C3\C(=O)NC(=O)N(c4cccc(Cl)c4Cl)C3=O)cc21
• InChI: InChI=1S/C24H22Cl3N3O3/c1-12-11-24(2,3)29(4)19-10-17(26)13(8-14(12)19)9-15-21(31)28-23(33)30(22(15)32)18-7-5-6-16(25)20(18)27/h5-10,12H,11H2,1-4H3,(H,28,31,33)/b15-9+/t12-/m0/s1
• InChIKey: RAIABIOOYSQSEJ-DGGAMASNSA-N
• XLogP: 6.04
• TPSA: 69.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.82
LogP ≤ 5	6.04
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 (5E)-5-[[(4S)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-1-(2,3-dichlorophenyl)-1,3-diazinane-2,4,6-trione?

The IUPAC name of (5E)-5-[[(4S)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-1-(2,3-dichlorophenyl)-1,3-diazinane-2,4,6-trione (CID 99886261) is (5E)-5-[[(4S)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-1-(2,3-dichlorophenyl)-1,3-diazinane-2,4,6-trione.

What is the SMILES notation for (5E)-5-[[(4S)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-1-(2,3-dichlorophenyl)-1,3-diazinane-2,4,6-trione?

The canonical SMILES for (5E)-5-[[(4S)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-1-(2,3-dichlorophenyl)-1,3-diazinane-2,4,6-trione is C[C@H]1CC(C)(C)N(C)c2cc(Cl)c(/C=C3\C(=O)NC(=O)N(c4cccc(Cl)c4Cl)C3=O)cc21.

What is the InChIKey of (5E)-5-[[(4S)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-1-(2,3-dichlorophenyl)-1,3-diazinane-2,4,6-trione?

The InChIKey is RAIABIOOYSQSEJ-DGGAMASNSA-N. The full InChI is InChI=1S/C24H22Cl3N3O3/c1-12-11-24(2,3)29(4)19-10-17(26)13(8-14(12)19)9-15-21(31)28-23(33)30(22(15)32)18-7-5-6-16(25)20(18)27/h5-10,12H,11H2,1-4H3,(H,28,31,33)/b15-9+/t12-/m0/s1.

What are the key properties of (5E)-5-[[(4S)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-1-(2,3-dichlorophenyl)-1,3-diazinane-2,4,6-trione?

(5E)-5-[[(4S)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-1-(2,3-dichlorophenyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 506.82 g/mol, XLogP of 6.04, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[(4S)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-1-(2,3-dichlorophenyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 99886261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).