2-[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]-3-propan-2-ylcyclobutyl]isoindole-1,3-dione

C37H31N5O3 — CID 58034709

About 2-[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]-3-propan-2-ylcyclobutyl]isoindole-1,3-dione

2-[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]-3-propan-2-ylcyclobutyl]isoindole-1,3-dione (PubChem CID 58034709) has the molecular formula C37H31N5O3 and a molecular weight of 593.69 g/mol. Its IUPAC name is 2-[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]-3-propan-2-ylcyclobutyl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-[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]-3-propan-2-ylcyclobutyl]isoindole-1,3-dione
• PubChem CID: 58034709
• Molecular Formula: C37H31N5O3
• Molecular Weight: 593.69 g/mol
• Exact Mass: 593.24
• IUPAC Name: 2-[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]-3-propan-2-ylcyclobutyl]isoindole-1,3-dione
• SMILES: Cc1cc2ncc3cc(-c4ccccc4)c(-c4ccc(C5(N6C(=O)c7ccccc7C6=O)CC(O)(C(C)C)C5)cc4)nc3n2n1
• InChI: InChI=1S/C37H31N5O3/c1-22(2)37(45)20-36(21-37,41-34(43)28-11-7-8-12-29(28)35(41)44)27-15-13-25(14-16-27)32-30(24-9-5-4-6-10-24)18-26-19-38-31-17-23(3)40-42(31)33(26)39-32/h4-19,22,45H,20-21H2,1-3H3
• InChIKey: VSZJCXDWSCLDJZ-UHFFFAOYSA-N
• XLogP: 6.59
• TPSA: 100.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.69
LogP ≤ 5	6.59
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-[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]-3-propan-2-ylcyclobutyl]isoindole-1,3-dione?

The IUPAC name of 2-[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]-3-propan-2-ylcyclobutyl]isoindole-1,3-dione (CID 58034709) is 2-[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]-3-propan-2-ylcyclobutyl]isoindole-1,3-dione.

What is the SMILES notation for 2-[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]-3-propan-2-ylcyclobutyl]isoindole-1,3-dione?

The canonical SMILES for 2-[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]-3-propan-2-ylcyclobutyl]isoindole-1,3-dione is Cc1cc2ncc3cc(-c4ccccc4)c(-c4ccc(C5(N6C(=O)c7ccccc7C6=O)CC(O)(C(C)C)C5)cc4)nc3n2n1.

What is the InChIKey of 2-[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]-3-propan-2-ylcyclobutyl]isoindole-1,3-dione?

The InChIKey is VSZJCXDWSCLDJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H31N5O3/c1-22(2)37(45)20-36(21-37,41-34(43)28-11-7-8-12-29(28)35(41)44)27-15-13-25(14-16-27)32-30(24-9-5-4-6-10-24)18-26-19-38-31-17-23(3)40-42(31)33(26)39-32/h4-19,22,45H,20-21H2,1-3H3.

What are the key properties of 2-[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]-3-propan-2-ylcyclobutyl]isoindole-1,3-dione?

2-[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]-3-propan-2-ylcyclobutyl]isoindole-1,3-dione has a molecular weight of 593.69 g/mol, XLogP of 6.59, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[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]-3-propan-2-ylcyclobutyl]isoindole-1,3-dione is sourced from PubChem (CID 58034709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).