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

C29H35N3O3 — CID 125043504

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

(5E)-1-(2-ethylphenyl)-5-[[(4R)-2,2,4,7-tetramethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 125043504) has the molecular formula C29H35N3O3 and a molecular weight of 473.62 g/mol. Its IUPAC name is (5E)-1-(2-ethylphenyl)-5-[[(4R)-2,2,4,7-tetramethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: (5E)-1-(2-ethylphenyl)-5-[[(4R)-2,2,4,7-tetramethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-diazinane-2,4,6-trione
• PubChem CID: 125043504
• Molecular Formula: C29H35N3O3
• Molecular Weight: 473.62 g/mol
• Exact Mass: 473.27
• IUPAC Name: (5E)-1-(2-ethylphenyl)-5-[[(4R)-2,2,4,7-tetramethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-diazinane-2,4,6-trione
• SMILES: CCc1ccccc1N1C(=O)NC(=O)/C(=C\c2cc3c(cc2C)N(C(C)C)C(C)(C)C[C@H]3C)C1=O
• InChI: InChI=1S/C29H35N3O3/c1-8-20-11-9-10-12-24(20)31-27(34)23(26(33)30-28(31)35)15-21-14-22-19(5)16-29(6,7)32(17(2)3)25(22)13-18(21)4/h9-15,17,19H,8,16H2,1-7H3,(H,30,33,35)/b23-15+/t19-/m1/s1
• InChIKey: OXGLSNPJWSWRCV-SYVPYPDPSA-N
• XLogP: 5.72
• TPSA: 69.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.62
LogP ≤ 5	5.72
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-ethylphenyl)-5-[[(4R)-2,2,4,7-tetramethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-diazinane-2,4,6-trione?

The IUPAC name of (5E)-1-(2-ethylphenyl)-5-[[(4R)-2,2,4,7-tetramethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-diazinane-2,4,6-trione (CID 125043504) is (5E)-1-(2-ethylphenyl)-5-[[(4R)-2,2,4,7-tetramethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-diazinane-2,4,6-trione.

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

The canonical SMILES for (5E)-1-(2-ethylphenyl)-5-[[(4R)-2,2,4,7-tetramethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-diazinane-2,4,6-trione is CCc1ccccc1N1C(=O)NC(=O)/C(=C\c2cc3c(cc2C)N(C(C)C)C(C)(C)C[C@H]3C)C1=O.

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

The InChIKey is OXGLSNPJWSWRCV-SYVPYPDPSA-N. The full InChI is InChI=1S/C29H35N3O3/c1-8-20-11-9-10-12-24(20)31-27(34)23(26(33)30-28(31)35)15-21-14-22-19(5)16-29(6,7)32(17(2)3)25(22)13-18(21)4/h9-15,17,19H,8,16H2,1-7H3,(H,30,33,35)/b23-15+/t19-/m1/s1.

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

(5E)-1-(2-ethylphenyl)-5-[[(4R)-2,2,4,7-tetramethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 473.62 g/mol, XLogP of 5.72, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-1-(2-ethylphenyl)-5-[[(4R)-2,2,4,7-tetramethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl]methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 125043504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).