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

C38H33N5O3 — CID 58034524

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

2-[1-[4-(4-tert-butyl-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]-3-hydroxy-3-methylcyclobutyl]isoindole-1,3-dione (PubChem CID 58034524) has the molecular formula C38H33N5O3 and a molecular weight of 607.71 g/mol. Its IUPAC name is 2-[1-[4-(4-tert-butyl-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]-3-hydroxy-3-methylcyclobutyl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-[1-[4-(4-tert-butyl-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]-3-hydroxy-3-methylcyclobutyl]isoindole-1,3-dione
• PubChem CID: 58034524
• Molecular Formula: C38H33N5O3
• Molecular Weight: 607.71 g/mol
• Exact Mass: 607.26
• IUPAC Name: 2-[1-[4-(4-tert-butyl-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]-3-hydroxy-3-methylcyclobutyl]isoindole-1,3-dione
• SMILES: CC1(O)CC(c2ccc(-c3nc4c(cnc5cc(C(C)(C)C)nn54)cc3-c3ccccc3)cc2)(N2C(=O)c3ccccc3C2=O)C1
• InChI: InChI=1S/C38H33N5O3/c1-36(2,3)30-19-31-39-20-25-18-29(23-10-6-5-7-11-23)32(40-33(25)43(31)41-30)24-14-16-26(17-15-24)38(21-37(4,46)22-38)42-34(44)27-12-8-9-13-28(27)35(42)45/h5-20,46H,21-22H2,1-4H3
• InChIKey: UCGPDDCKQMILGS-UHFFFAOYSA-N
• XLogP: 6.95
• TPSA: 100.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.71
LogP ≤ 5	6.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[1-[4-(4-tert-butyl-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]-3-hydroxy-3-methylcyclobutyl]isoindole-1,3-dione (CID 58034524) is 2-[1-[4-(4-tert-butyl-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]-3-hydroxy-3-methylcyclobutyl]isoindole-1,3-dione.

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

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

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

The InChIKey is UCGPDDCKQMILGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H33N5O3/c1-36(2,3)30-19-31-39-20-25-18-29(23-10-6-5-7-11-23)32(40-33(25)43(31)41-30)24-14-16-26(17-15-24)38(21-37(4,46)22-38)42-34(44)27-12-8-9-13-28(27)35(42)45/h5-20,46H,21-22H2,1-4H3.

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

2-[1-[4-(4-tert-butyl-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]-3-hydroxy-3-methylcyclobutyl]isoindole-1,3-dione has a molecular weight of 607.71 g/mol, XLogP of 6.95, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[4-(4-tert-butyl-11-phenyl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]-3-hydroxy-3-methylcyclobutyl]isoindole-1,3-dione is sourced from PubChem (CID 58034524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).