(5E)-1-[4-(1-adamantyl)phenyl]-5-[[1-(3-chloro-4-methylphenyl)pyrrol-2-yl]methylidene]-1,3-diazinane-2,4,6-trione

C32H30ClN3O3 — CID 126018008

About (5E)-1-[4-(1-adamantyl)phenyl]-5-[[1-(3-chloro-4-methylphenyl)pyrrol-2-yl]methylidene]-1,3-diazinane-2,4,6-trione

(5E)-1-[4-(1-adamantyl)phenyl]-5-[[1-(3-chloro-4-methylphenyl)pyrrol-2-yl]methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 126018008) has the molecular formula C32H30ClN3O3 and a molecular weight of 540.06 g/mol. Its IUPAC name is (5E)-1-[4-(1-adamantyl)phenyl]-5-[[1-(3-chloro-4-methylphenyl)pyrrol-2-yl]methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: (5E)-1-[4-(1-adamantyl)phenyl]-5-[[1-(3-chloro-4-methylphenyl)pyrrol-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
• PubChem CID: 126018008
• Molecular Formula: C32H30ClN3O3
• Molecular Weight: 540.06 g/mol
• Exact Mass: 539.20
• IUPAC Name: (5E)-1-[4-(1-adamantyl)phenyl]-5-[[1-(3-chloro-4-methylphenyl)pyrrol-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
• SMILES: Cc1ccc(-n2cccc2/C=C2\C(=O)NC(=O)N(c3ccc(C45CC6CC(CC(C6)C4)C5)cc3)C2=O)cc1Cl
• InChI: InChI=1S/C32H30ClN3O3/c1-19-4-7-26(15-28(19)33)35-10-2-3-25(35)14-27-29(37)34-31(39)36(30(27)38)24-8-5-23(6-9-24)32-16-20-11-21(17-32)13-22(12-20)18-32/h2-10,14-15,20-22H,11-13,16-18H2,1H3,(H,34,37,39)/b27-14+
• InChIKey: NIBCIKVGAQPTAE-MZJWZYIUSA-N
• XLogP: 6.57
• TPSA: 71.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.06
LogP ≤ 5	6.57
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 (5E)-1-[4-(1-adamantyl)phenyl]-5-[[1-(3-chloro-4-methylphenyl)pyrrol-2-yl]methylidene]-1,3-diazinane-2,4,6-trione?

The IUPAC name of (5E)-1-[4-(1-adamantyl)phenyl]-5-[[1-(3-chloro-4-methylphenyl)pyrrol-2-yl]methylidene]-1,3-diazinane-2,4,6-trione (CID 126018008) is (5E)-1-[4-(1-adamantyl)phenyl]-5-[[1-(3-chloro-4-methylphenyl)pyrrol-2-yl]methylidene]-1,3-diazinane-2,4,6-trione.

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

The canonical SMILES for (5E)-1-[4-(1-adamantyl)phenyl]-5-[[1-(3-chloro-4-methylphenyl)pyrrol-2-yl]methylidene]-1,3-diazinane-2,4,6-trione is Cc1ccc(-n2cccc2/C=C2\C(=O)NC(=O)N(c3ccc(C45CC6CC(CC(C6)C4)C5)cc3)C2=O)cc1Cl.

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

The InChIKey is NIBCIKVGAQPTAE-MZJWZYIUSA-N. The full InChI is InChI=1S/C32H30ClN3O3/c1-19-4-7-26(15-28(19)33)35-10-2-3-25(35)14-27-29(37)34-31(39)36(30(27)38)24-8-5-23(6-9-24)32-16-20-11-21(17-32)13-22(12-20)18-32/h2-10,14-15,20-22H,11-13,16-18H2,1H3,(H,34,37,39)/b27-14+.

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

(5E)-1-[4-(1-adamantyl)phenyl]-5-[[1-(3-chloro-4-methylphenyl)pyrrol-2-yl]methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 540.06 g/mol, XLogP of 6.57, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-1-[4-(1-adamantyl)phenyl]-5-[[1-(3-chloro-4-methylphenyl)pyrrol-2-yl]methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 126018008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).