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

C26H28ClN3O3 — CID 50858988

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

(5Z)-5-[(7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]-1-(2-ethylphenyl)-1,3-diazinane-2,4,6-trione (PubChem CID 50858988) has the molecular formula C26H28ClN3O3 and a molecular weight of 465.98 g/mol. Its IUPAC name is (5Z)-5-[(7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]-1-(2-ethylphenyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: (5Z)-5-[(7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]-1-(2-ethylphenyl)-1,3-diazinane-2,4,6-trione
• PubChem CID: 50858988
• Molecular Formula: C26H28ClN3O3
• Molecular Weight: 465.98 g/mol
• Exact Mass: 465.18
• IUPAC Name: (5Z)-5-[(7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]-1-(2-ethylphenyl)-1,3-diazinane-2,4,6-trione
• SMILES: CCc1ccccc1N1C(=O)NC(=O)/C(=C/c2cc3c(cc2Cl)N(C)C(C)(C)CC3C)C1=O
• InChI: InChI=1S/C26H28ClN3O3/c1-6-16-9-7-8-10-21(16)30-24(32)19(23(31)28-25(30)33)12-17-11-18-15(2)14-26(3,4)29(5)22(18)13-20(17)27/h7-13,15H,6,14H2,1-5H3,(H,28,31,33)/b19-12-
• InChIKey: VVYHWGFHUXOHBL-UNOMPAQXSA-N
• XLogP: 5.29
• 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	5.29
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)-5-[(7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]-1-(2-ethylphenyl)-1,3-diazinane-2,4,6-trione?

The IUPAC name of (5Z)-5-[(7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]-1-(2-ethylphenyl)-1,3-diazinane-2,4,6-trione (CID 50858988) is (5Z)-5-[(7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]-1-(2-ethylphenyl)-1,3-diazinane-2,4,6-trione.

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

The canonical SMILES for (5Z)-5-[(7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]-1-(2-ethylphenyl)-1,3-diazinane-2,4,6-trione is CCc1ccccc1N1C(=O)NC(=O)/C(=C/c2cc3c(cc2Cl)N(C)C(C)(C)CC3C)C1=O.

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

The InChIKey is VVYHWGFHUXOHBL-UNOMPAQXSA-N. The full InChI is InChI=1S/C26H28ClN3O3/c1-6-16-9-7-8-10-21(16)30-24(32)19(23(31)28-25(30)33)12-17-11-18-15(2)14-26(3,4)29(5)22(18)13-20(17)27/h7-13,15H,6,14H2,1-5H3,(H,28,31,33)/b19-12-.

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

(5Z)-5-[(7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]-1-(2-ethylphenyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 465.98 g/mol, XLogP of 5.29, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[(7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]-1-(2-ethylphenyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 50858988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).