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

C25H25Cl2N3O3 — CID 99886035

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

(5E)-1-(2,4-dichlorophenyl)-5-[[(4S)-1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 99886035) has the molecular formula C25H25Cl2N3O3 and a molecular weight of 486.40 g/mol. Its IUPAC name is (5E)-1-(2,4-dichlorophenyl)-5-[[(4S)-1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: (5E)-1-(2,4-dichlorophenyl)-5-[[(4S)-1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-diazinane-2,4,6-trione
• PubChem CID: 99886035
• Molecular Formula: C25H25Cl2N3O3
• Molecular Weight: 486.40 g/mol
• Exact Mass: 485.13
• IUPAC Name: (5E)-1-(2,4-dichlorophenyl)-5-[[(4S)-1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-diazinane-2,4,6-trione
• SMILES: Cc1cc2c(cc1/C=C1\C(=O)NC(=O)N(c3ccc(Cl)cc3Cl)C1=O)[C@@H](C)CC(C)(C)N2C
• InChI: InChI=1S/C25H25Cl2N3O3/c1-13-8-21-17(14(2)12-25(3,4)29(21)5)9-15(13)10-18-22(31)28-24(33)30(23(18)32)20-7-6-16(26)11-19(20)27/h6-11,14H,12H2,1-5H3,(H,28,31,33)/b18-10+/t14-/m0/s1
• InChIKey: CFAQGDSKNOUDQA-XKYMITNMSA-N
• XLogP: 5.69
• TPSA: 69.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.40
LogP ≤ 5	5.69
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)-1-(2,4-dichlorophenyl)-5-[[(4S)-1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-diazinane-2,4,6-trione?

The IUPAC name of (5E)-1-(2,4-dichlorophenyl)-5-[[(4S)-1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-diazinane-2,4,6-trione (CID 99886035) is (5E)-1-(2,4-dichlorophenyl)-5-[[(4S)-1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-diazinane-2,4,6-trione.

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

The canonical SMILES for (5E)-1-(2,4-dichlorophenyl)-5-[[(4S)-1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-diazinane-2,4,6-trione is Cc1cc2c(cc1/C=C1\C(=O)NC(=O)N(c3ccc(Cl)cc3Cl)C1=O)[C@@H](C)CC(C)(C)N2C.

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

The InChIKey is CFAQGDSKNOUDQA-XKYMITNMSA-N. The full InChI is InChI=1S/C25H25Cl2N3O3/c1-13-8-21-17(14(2)12-25(3,4)29(21)5)9-15(13)10-18-22(31)28-24(33)30(23(18)32)20-7-6-16(26)11-19(20)27/h6-11,14H,12H2,1-5H3,(H,28,31,33)/b18-10+/t14-/m0/s1.

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

(5E)-1-(2,4-dichlorophenyl)-5-[[(4S)-1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 486.40 g/mol, XLogP of 5.69, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-1-(2,4-dichlorophenyl)-5-[[(4S)-1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 99886035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).