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

C26H28ClN3O4 — CID 125043832

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

(5E)-5-[[(4R)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-1-(3-ethoxyphenyl)-1,3-diazinane-2,4,6-trione (PubChem CID 125043832) has the molecular formula C26H28ClN3O4 and a molecular weight of 481.98 g/mol. Its IUPAC name is (5E)-5-[[(4R)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-1-(3-ethoxyphenyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: (5E)-5-[[(4R)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-1-(3-ethoxyphenyl)-1,3-diazinane-2,4,6-trione
• PubChem CID: 125043832
• Molecular Formula: C26H28ClN3O4
• Molecular Weight: 481.98 g/mol
• Exact Mass: 481.18
• IUPAC Name: (5E)-5-[[(4R)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-1-(3-ethoxyphenyl)-1,3-diazinane-2,4,6-trione
• SMILES: CCOc1cccc(N2C(=O)NC(=O)/C(=C\c3cc4c(cc3Cl)N(C)C(C)(C)C[C@H]4C)C2=O)c1
• InChI: InChI=1S/C26H28ClN3O4/c1-6-34-18-9-7-8-17(12-18)30-24(32)20(23(31)28-25(30)33)11-16-10-19-15(2)14-26(3,4)29(5)22(19)13-21(16)27/h7-13,15H,6,14H2,1-5H3,(H,28,31,33)/b20-11+/t15-/m1/s1
• InChIKey: YOLCMRJRKCUWSO-PZUDMAOCSA-N
• XLogP: 5.13
• TPSA: 78.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.98
LogP ≤ 5	5.13
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 (5E)-5-[[(4R)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-1-(3-ethoxyphenyl)-1,3-diazinane-2,4,6-trione?

The IUPAC name of (5E)-5-[[(4R)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-1-(3-ethoxyphenyl)-1,3-diazinane-2,4,6-trione (CID 125043832) is (5E)-5-[[(4R)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-1-(3-ethoxyphenyl)-1,3-diazinane-2,4,6-trione.

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

The canonical SMILES for (5E)-5-[[(4R)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-1-(3-ethoxyphenyl)-1,3-diazinane-2,4,6-trione is CCOc1cccc(N2C(=O)NC(=O)/C(=C\c3cc4c(cc3Cl)N(C)C(C)(C)C[C@H]4C)C2=O)c1.

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

The InChIKey is YOLCMRJRKCUWSO-PZUDMAOCSA-N. The full InChI is InChI=1S/C26H28ClN3O4/c1-6-34-18-9-7-8-17(12-18)30-24(32)20(23(31)28-25(30)33)11-16-10-19-15(2)14-26(3,4)29(5)22(19)13-21(16)27/h7-13,15H,6,14H2,1-5H3,(H,28,31,33)/b20-11+/t15-/m1/s1.

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

(5E)-5-[[(4R)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-1-(3-ethoxyphenyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 481.98 g/mol, XLogP of 5.13, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[(4R)-7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-1-(3-ethoxyphenyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 125043832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).