2-[3-ethenyl-3-hydroxy-1-[4-(4-methyl-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]cyclobutyl]isoindole-1,3-dione

C36H27N5O3 — CID 58034402

About 2-[3-ethenyl-3-hydroxy-1-[4-(4-methyl-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]cyclobutyl]isoindole-1,3-dione

2-[3-ethenyl-3-hydroxy-1-[4-(4-methyl-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]cyclobutyl]isoindole-1,3-dione (PubChem CID 58034402) has the molecular formula C36H27N5O3 and a molecular weight of 577.64 g/mol. Its IUPAC name is 2-[3-ethenyl-3-hydroxy-1-[4-(4-methyl-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]cyclobutyl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-[3-ethenyl-3-hydroxy-1-[4-(4-methyl-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]cyclobutyl]isoindole-1,3-dione
• PubChem CID: 58034402
• Molecular Formula: C36H27N5O3
• Molecular Weight: 577.64 g/mol
• Exact Mass: 577.21
• IUPAC Name: 2-[3-ethenyl-3-hydroxy-1-[4-(4-methyl-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]cyclobutyl]isoindole-1,3-dione
• SMILES: C=CC1(O)CC(c2ccc(-c3nc4c(cnc5cc(C)nn54)cc3-c3ccccc3)cc2)(N2C(=O)c3ccccc3C2=O)C1
• InChI: InChI=1S/C36H27N5O3/c1-3-35(44)20-36(21-35,40-33(42)27-11-7-8-12-28(27)34(40)43)26-15-13-24(14-16-26)31-29(23-9-5-4-6-10-23)18-25-19-37-30-17-22(2)39-41(30)32(25)38-31/h3-19,44H,1,20-21H2,2H3
• InChIKey: AKMDPKOXQUXSAY-UHFFFAOYSA-N
• XLogP: 6.12
• TPSA: 100.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.64
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-ethenyl-3-hydroxy-1-[4-(4-methyl-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]cyclobutyl]isoindole-1,3-dione?

The IUPAC name of 2-[3-ethenyl-3-hydroxy-1-[4-(4-methyl-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]cyclobutyl]isoindole-1,3-dione (CID 58034402) is 2-[3-ethenyl-3-hydroxy-1-[4-(4-methyl-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]cyclobutyl]isoindole-1,3-dione.

What is the SMILES notation for 2-[3-ethenyl-3-hydroxy-1-[4-(4-methyl-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]cyclobutyl]isoindole-1,3-dione?

The canonical SMILES for 2-[3-ethenyl-3-hydroxy-1-[4-(4-methyl-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]cyclobutyl]isoindole-1,3-dione is C=CC1(O)CC(c2ccc(-c3nc4c(cnc5cc(C)nn54)cc3-c3ccccc3)cc2)(N2C(=O)c3ccccc3C2=O)C1.

What is the InChIKey of 2-[3-ethenyl-3-hydroxy-1-[4-(4-methyl-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]cyclobutyl]isoindole-1,3-dione?

The InChIKey is AKMDPKOXQUXSAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H27N5O3/c1-3-35(44)20-36(21-35,40-33(42)27-11-7-8-12-28(27)34(40)43)26-15-13-24(14-16-26)31-29(23-9-5-4-6-10-23)18-25-19-37-30-17-22(2)39-41(30)32(25)38-31/h3-19,44H,1,20-21H2,2H3.

What are the key properties of 2-[3-ethenyl-3-hydroxy-1-[4-(4-methyl-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]cyclobutyl]isoindole-1,3-dione?

2-[3-ethenyl-3-hydroxy-1-[4-(4-methyl-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]cyclobutyl]isoindole-1,3-dione has a molecular weight of 577.64 g/mol, XLogP of 6.12, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-ethenyl-3-hydroxy-1-[4-(4-methyl-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]cyclobutyl]isoindole-1,3-dione is sourced from PubChem (CID 58034402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).