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

C29H35N3O3 — CID 50862935

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

(5Z)-1-(4-ethylphenyl)-5-[(2,2,4,7-tetramethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 50862935) has the molecular formula C29H35N3O3 and a molecular weight of 473.62 g/mol. Its IUPAC name is (5Z)-1-(4-ethylphenyl)-5-[(2,2,4,7-tetramethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: (5Z)-1-(4-ethylphenyl)-5-[(2,2,4,7-tetramethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione
• PubChem CID: 50862935
• Molecular Formula: C29H35N3O3
• Molecular Weight: 473.62 g/mol
• Exact Mass: 473.27
• IUPAC Name: (5Z)-1-(4-ethylphenyl)-5-[(2,2,4,7-tetramethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione
• SMILES: CCCN1c2cc(C)c(/C=C3/C(=O)NC(=O)N(c4ccc(CC)cc4)C3=O)cc2C(C)CC1(C)C
• InChI: InChI=1S/C29H35N3O3/c1-7-13-31-25-14-18(3)21(15-23(25)19(4)17-29(31,5)6)16-24-26(33)30-28(35)32(27(24)34)22-11-9-20(8-2)10-12-22/h9-12,14-16,19H,7-8,13,17H2,1-6H3,(H,30,33,35)/b24-16-
• InChIKey: NPXQVBMHVXRDKQ-JLPGSUDCSA-N
• XLogP: 5.73
• TPSA: 69.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.62
LogP ≤ 5	5.73
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)-1-(4-ethylphenyl)-5-[(2,2,4,7-tetramethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione?

The IUPAC name of (5Z)-1-(4-ethylphenyl)-5-[(2,2,4,7-tetramethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione (CID 50862935) is (5Z)-1-(4-ethylphenyl)-5-[(2,2,4,7-tetramethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione.

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

The canonical SMILES for (5Z)-1-(4-ethylphenyl)-5-[(2,2,4,7-tetramethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione is CCCN1c2cc(C)c(/C=C3/C(=O)NC(=O)N(c4ccc(CC)cc4)C3=O)cc2C(C)CC1(C)C.

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

The InChIKey is NPXQVBMHVXRDKQ-JLPGSUDCSA-N. The full InChI is InChI=1S/C29H35N3O3/c1-7-13-31-25-14-18(3)21(15-23(25)19(4)17-29(31,5)6)16-24-26(33)30-28(35)32(27(24)34)22-11-9-20(8-2)10-12-22/h9-12,14-16,19H,7-8,13,17H2,1-6H3,(H,30,33,35)/b24-16-.

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

(5Z)-1-(4-ethylphenyl)-5-[(2,2,4,7-tetramethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 473.62 g/mol, XLogP of 5.73, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-1-(4-ethylphenyl)-5-[(2,2,4,7-tetramethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 50862935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).