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

C27H30ClN3O4 — CID 50861061

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

(5Z)-5-[(7-chloro-1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylidene]-1-(3-ethoxyphenyl)-1,3-diazinane-2,4,6-trione (PubChem CID 50861061) has the molecular formula C27H30ClN3O4 and a molecular weight of 496.01 g/mol. Its IUPAC name is (5Z)-5-[(7-chloro-1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylidene]-1-(3-ethoxyphenyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: (5Z)-5-[(7-chloro-1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylidene]-1-(3-ethoxyphenyl)-1,3-diazinane-2,4,6-trione
• PubChem CID: 50861061
• Molecular Formula: C27H30ClN3O4
• Molecular Weight: 496.01 g/mol
• Exact Mass: 495.19
• IUPAC Name: (5Z)-5-[(7-chloro-1-ethyl-2,2,4-trimethyl-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(CC)C(C)(C)CC4C)C2=O)c1
• InChI: InChI=1S/C27H30ClN3O4/c1-6-30-23-14-22(28)17(11-20(23)16(3)15-27(30,4)5)12-21-24(32)29-26(34)31(25(21)33)18-9-8-10-19(13-18)35-7-2/h8-14,16H,6-7,15H2,1-5H3,(H,29,32,34)/b21-12-
• InChIKey: INMQHRHEQWEGEO-MTJSOVHGSA-N
• XLogP: 5.52
• TPSA: 78.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.01
LogP ≤ 5	5.52
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 (5Z)-5-[(7-chloro-1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylidene]-1-(3-ethoxyphenyl)-1,3-diazinane-2,4,6-trione?

The IUPAC name of (5Z)-5-[(7-chloro-1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylidene]-1-(3-ethoxyphenyl)-1,3-diazinane-2,4,6-trione (CID 50861061) is (5Z)-5-[(7-chloro-1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylidene]-1-(3-ethoxyphenyl)-1,3-diazinane-2,4,6-trione.

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

The canonical SMILES for (5Z)-5-[(7-chloro-1-ethyl-2,2,4-trimethyl-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(CC)C(C)(C)CC4C)C2=O)c1.

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

The InChIKey is INMQHRHEQWEGEO-MTJSOVHGSA-N. The full InChI is InChI=1S/C27H30ClN3O4/c1-6-30-23-14-22(28)17(11-20(23)16(3)15-27(30,4)5)12-21-24(32)29-26(34)31(25(21)33)18-9-8-10-19(13-18)35-7-2/h8-14,16H,6-7,15H2,1-5H3,(H,29,32,34)/b21-12-.

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

(5Z)-5-[(7-chloro-1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylidene]-1-(3-ethoxyphenyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 496.01 g/mol, XLogP of 5.52, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[(7-chloro-1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylidene]-1-(3-ethoxyphenyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 50861061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).