2-[3-methoxy-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

C35H27N5O3 — CID 66629090

About 2-[3-methoxy-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-methoxy-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 66629090) has the molecular formula C35H27N5O3 and a molecular weight of 565.63 g/mol. Its IUPAC name is 2-[3-methoxy-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-methoxy-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: 66629090
• Molecular Formula: C35H27N5O3
• Molecular Weight: 565.63 g/mol
• Exact Mass: 565.21
• IUPAC Name: 2-[3-methoxy-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: COC1CC(c2ccc(-c3nc4c(cnc5cc(C)nn54)cc3-c3ccccc3)cc2)(N2C(=O)c3ccccc3C2=O)C1
• InChI: InChI=1S/C35H27N5O3/c1-21-16-30-36-20-24-17-29(22-8-4-3-5-9-22)31(37-32(24)40(30)38-21)23-12-14-25(15-13-23)35(18-26(19-35)43-2)39-33(41)27-10-6-7-11-28(27)34(39)42/h3-17,20,26H,18-19H2,1-2H3
• InChIKey: JBDRBUIVKFERHR-UHFFFAOYSA-N
• XLogP: 6.22
• TPSA: 89.69 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.63
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	0
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-methoxy-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-methoxy-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 66629090) is 2-[3-methoxy-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-methoxy-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-methoxy-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 COC1CC(c2ccc(-c3nc4c(cnc5cc(C)nn54)cc3-c3ccccc3)cc2)(N2C(=O)c3ccccc3C2=O)C1.

What is the InChIKey of 2-[3-methoxy-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 JBDRBUIVKFERHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H27N5O3/c1-21-16-30-36-20-24-17-29(22-8-4-3-5-9-22)31(37-32(24)40(30)38-21)23-12-14-25(15-13-23)35(18-26(19-35)43-2)39-33(41)27-10-6-7-11-28(27)34(39)42/h3-17,20,26H,18-19H2,1-2H3.

What are the key properties of 2-[3-methoxy-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-methoxy-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 565.63 g/mol, XLogP of 6.22, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-methoxy-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 66629090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).