(5Z)-1-[4-(1-adamantyl)phenyl]-5-[(7-methoxy-1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione

C35H39N3O4 — CID 50865786

About (5Z)-1-[4-(1-adamantyl)phenyl]-5-[(7-methoxy-1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione

(5Z)-1-[4-(1-adamantyl)phenyl]-5-[(7-methoxy-1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 50865786) has the molecular formula C35H39N3O4 and a molecular weight of 565.71 g/mol. Its IUPAC name is (5Z)-1-[4-(1-adamantyl)phenyl]-5-[(7-methoxy-1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: (5Z)-1-[4-(1-adamantyl)phenyl]-5-[(7-methoxy-1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione
• PubChem CID: 50865786
• Molecular Formula: C35H39N3O4
• Molecular Weight: 565.71 g/mol
• Exact Mass: 565.29
• IUPAC Name: (5Z)-1-[4-(1-adamantyl)phenyl]-5-[(7-methoxy-1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione
• SMILES: COc1cc2c(cc1/C=C1/C(=O)NC(=O)N(c3ccc(C45CC6CC(CC(C6)C4)C5)cc3)C1=O)C(C)=CC(C)(C)N2C
• InChI: InChI=1S/C35H39N3O4/c1-20-16-34(2,3)37(4)29-15-30(42-5)24(13-27(20)29)14-28-31(39)36-33(41)38(32(28)40)26-8-6-25(7-9-26)35-17-21-10-22(18-35)12-23(11-21)19-35/h6-9,13-16,21-23H,10-12,17-19H2,1-5H3,(H,36,39,41)/b28-14-
• InChIKey: YWCGAQIDUXTFHW-MUXKCCDJSA-N
• XLogP: 6.46
• TPSA: 78.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.71
LogP ≤ 5	6.46
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)-1-[4-(1-adamantyl)phenyl]-5-[(7-methoxy-1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione?

The IUPAC name of (5Z)-1-[4-(1-adamantyl)phenyl]-5-[(7-methoxy-1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione (CID 50865786) is (5Z)-1-[4-(1-adamantyl)phenyl]-5-[(7-methoxy-1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione.

What is the SMILES notation for (5Z)-1-[4-(1-adamantyl)phenyl]-5-[(7-methoxy-1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione?

The canonical SMILES for (5Z)-1-[4-(1-adamantyl)phenyl]-5-[(7-methoxy-1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione is COc1cc2c(cc1/C=C1/C(=O)NC(=O)N(c3ccc(C45CC6CC(CC(C6)C4)C5)cc3)C1=O)C(C)=CC(C)(C)N2C.

What is the InChIKey of (5Z)-1-[4-(1-adamantyl)phenyl]-5-[(7-methoxy-1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione?

The InChIKey is YWCGAQIDUXTFHW-MUXKCCDJSA-N. The full InChI is InChI=1S/C35H39N3O4/c1-20-16-34(2,3)37(4)29-15-30(42-5)24(13-27(20)29)14-28-31(39)36-33(41)38(32(28)40)26-8-6-25(7-9-26)35-17-21-10-22(18-35)12-23(11-21)19-35/h6-9,13-16,21-23H,10-12,17-19H2,1-5H3,(H,36,39,41)/b28-14-.

What are the key properties of (5Z)-1-[4-(1-adamantyl)phenyl]-5-[(7-methoxy-1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione?

(5Z)-1-[4-(1-adamantyl)phenyl]-5-[(7-methoxy-1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 565.71 g/mol, XLogP of 6.46, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-1-[4-(1-adamantyl)phenyl]-5-[(7-methoxy-1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 50865786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).