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

C31H35N3O3 — CID 50854948

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

(5Z)-1-[4-(1-adamantyl)phenyl]-5-[(1-cyclohexylpyrrol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 50854948) has the molecular formula C31H35N3O3 and a molecular weight of 497.64 g/mol. Its IUPAC name is (5Z)-1-[4-(1-adamantyl)phenyl]-5-[(1-cyclohexylpyrrol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: (5Z)-1-[4-(1-adamantyl)phenyl]-5-[(1-cyclohexylpyrrol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione
• PubChem CID: 50854948
• Molecular Formula: C31H35N3O3
• Molecular Weight: 497.64 g/mol
• Exact Mass: 497.27
• IUPAC Name: (5Z)-1-[4-(1-adamantyl)phenyl]-5-[(1-cyclohexylpyrrol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione
• SMILES: O=C1NC(=O)N(c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)C(=O)/C1=C\c1ccn(C2CCCCC2)c1
• InChI: InChI=1S/C31H35N3O3/c35-28-27(15-20-10-11-33(19-20)25-4-2-1-3-5-25)29(36)34(30(37)32-28)26-8-6-24(7-9-26)31-16-21-12-22(17-31)14-23(13-21)18-31/h6-11,15,19,21-23,25H,1-5,12-14,16-18H2,(H,32,35,37)/b27-15-
• InChIKey: OZSSIDMIPLGYEZ-DICXZTSXSA-N
• XLogP: 6.13
• TPSA: 71.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.64
LogP ≤ 5	6.13
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': '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-[(1-cyclohexylpyrrol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione?

The IUPAC name of (5Z)-1-[4-(1-adamantyl)phenyl]-5-[(1-cyclohexylpyrrol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione (CID 50854948) is (5Z)-1-[4-(1-adamantyl)phenyl]-5-[(1-cyclohexylpyrrol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione.

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

The canonical SMILES for (5Z)-1-[4-(1-adamantyl)phenyl]-5-[(1-cyclohexylpyrrol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione is O=C1NC(=O)N(c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)C(=O)/C1=C\c1ccn(C2CCCCC2)c1.

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

The InChIKey is OZSSIDMIPLGYEZ-DICXZTSXSA-N. The full InChI is InChI=1S/C31H35N3O3/c35-28-27(15-20-10-11-33(19-20)25-4-2-1-3-5-25)29(36)34(30(37)32-28)26-8-6-24(7-9-26)31-16-21-12-22(17-31)14-23(13-21)18-31/h6-11,15,19,21-23,25H,1-5,12-14,16-18H2,(H,32,35,37)/b27-15-.

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

(5Z)-1-[4-(1-adamantyl)phenyl]-5-[(1-cyclohexylpyrrol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 497.64 g/mol, XLogP of 6.13, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-1-[4-(1-adamantyl)phenyl]-5-[(1-cyclohexylpyrrol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 50854948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).