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

C26H28ClN3O3 — CID 124649387

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

(5E)-1-(3-chlorophenyl)-5-[[(4R)-1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 124649387) has the molecular formula C26H28ClN3O3 and a molecular weight of 465.98 g/mol. Its IUPAC name is (5E)-1-(3-chlorophenyl)-5-[[(4R)-1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: (5E)-1-(3-chlorophenyl)-5-[[(4R)-1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-diazinane-2,4,6-trione
• PubChem CID: 124649387
• Molecular Formula: C26H28ClN3O3
• Molecular Weight: 465.98 g/mol
• Exact Mass: 465.18
• IUPAC Name: (5E)-1-(3-chlorophenyl)-5-[[(4R)-1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-diazinane-2,4,6-trione
• SMILES: CCN1c2cc(C)c(/C=C3\C(=O)NC(=O)N(c4cccc(Cl)c4)C3=O)cc2[C@H](C)CC1(C)C
• InChI: InChI=1S/C26H28ClN3O3/c1-6-29-22-10-15(2)17(11-20(22)16(3)14-26(29,4)5)12-21-23(31)28-25(33)30(24(21)32)19-9-7-8-18(27)13-19/h7-13,16H,6,14H2,1-5H3,(H,28,31,33)/b21-12+/t16-/m1/s1
• InChIKey: PCPGVPNNIFCVHP-SVZNOHIVSA-N
• XLogP: 5.43
• TPSA: 69.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.98
LogP ≤ 5	5.43
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-(3-chlorophenyl)-5-[[(4R)-1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-diazinane-2,4,6-trione?

The IUPAC name of (5E)-1-(3-chlorophenyl)-5-[[(4R)-1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-diazinane-2,4,6-trione (CID 124649387) is (5E)-1-(3-chlorophenyl)-5-[[(4R)-1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-diazinane-2,4,6-trione.

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

The canonical SMILES for (5E)-1-(3-chlorophenyl)-5-[[(4R)-1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-diazinane-2,4,6-trione is CCN1c2cc(C)c(/C=C3\C(=O)NC(=O)N(c4cccc(Cl)c4)C3=O)cc2[C@H](C)CC1(C)C.

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

The InChIKey is PCPGVPNNIFCVHP-SVZNOHIVSA-N. The full InChI is InChI=1S/C26H28ClN3O3/c1-6-29-22-10-15(2)17(11-20(22)16(3)14-26(29,4)5)12-21-23(31)28-25(33)30(24(21)32)19-9-7-8-18(27)13-19/h7-13,16H,6,14H2,1-5H3,(H,28,31,33)/b21-12+/t16-/m1/s1.

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

(5E)-1-(3-chlorophenyl)-5-[[(4R)-1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 465.98 g/mol, XLogP of 5.43, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-1-(3-chlorophenyl)-5-[[(4R)-1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 124649387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).