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

C35H31N5O2S — CID 91397368

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

2-[3,3-dimethyl-1-[4-(4-methyl-11-thiophen-2-yl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]cyclobutyl]-7a-methyl-5H-isoindole-1,3-dione (PubChem CID 91397368) has the molecular formula C35H31N5O2S and a molecular weight of 585.73 g/mol. Its IUPAC name is 2-[3,3-dimethyl-1-[4-(4-methyl-11-thiophen-2-yl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]cyclobutyl]-7a-methyl-5H-isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-[3,3-dimethyl-1-[4-(4-methyl-11-thiophen-2-yl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]cyclobutyl]-7a-methyl-5H-isoindole-1,3-dione
• PubChem CID: 91397368
• Molecular Formula: C35H31N5O2S
• Molecular Weight: 585.73 g/mol
• Exact Mass: 585.22
• IUPAC Name: 2-[3,3-dimethyl-1-[4-(4-methyl-11-thiophen-2-yl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]cyclobutyl]-7a-methyl-5H-isoindole-1,3-dione
• SMILES: Cc1cc2ncc3cc(-c4cccs4)c(-c4ccc(C5(N6C(=O)C7=CCC=CC7(C)C6=O)CC(C)(C)C5)cc4)nc3n2n1
• InChI: InChI=1S/C35H31N5O2S/c1-21-16-28-36-18-23-17-25(27-9-7-15-43-27)29(37-30(23)40(28)38-21)22-10-12-24(13-11-22)35(19-33(2,3)20-35)39-31(41)26-8-5-6-14-34(26,4)32(39)42/h6-18H,5,19-20H2,1-4H3
• InChIKey: FZJWCUTWMBUFGM-UHFFFAOYSA-N
• XLogP: 7.26
• TPSA: 80.46 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.73
LogP ≤ 5	7.26
H-Bond Donors ≤ 5	0
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-[3,3-dimethyl-1-[4-(4-methyl-11-thiophen-2-yl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]cyclobutyl]-7a-methyl-5H-isoindole-1,3-dione?

The IUPAC name of 2-[3,3-dimethyl-1-[4-(4-methyl-11-thiophen-2-yl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]cyclobutyl]-7a-methyl-5H-isoindole-1,3-dione (CID 91397368) is 2-[3,3-dimethyl-1-[4-(4-methyl-11-thiophen-2-yl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]cyclobutyl]-7a-methyl-5H-isoindole-1,3-dione.

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

The canonical SMILES for 2-[3,3-dimethyl-1-[4-(4-methyl-11-thiophen-2-yl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]cyclobutyl]-7a-methyl-5H-isoindole-1,3-dione is Cc1cc2ncc3cc(-c4cccs4)c(-c4ccc(C5(N6C(=O)C7=CCC=CC7(C)C6=O)CC(C)(C)C5)cc4)nc3n2n1.

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

The InChIKey is FZJWCUTWMBUFGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31N5O2S/c1-21-16-28-36-18-23-17-25(27-9-7-15-43-27)29(37-30(23)40(28)38-21)22-10-12-24(13-11-22)35(19-33(2,3)20-35)39-31(41)26-8-5-6-14-34(26,4)32(39)42/h6-18H,5,19-20H2,1-4H3.

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

2-[3,3-dimethyl-1-[4-(4-methyl-11-thiophen-2-yl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]cyclobutyl]-7a-methyl-5H-isoindole-1,3-dione has a molecular weight of 585.73 g/mol, XLogP of 7.26, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3,3-dimethyl-1-[4-(4-methyl-11-thiophen-2-yl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl)phenyl]cyclobutyl]-7a-methyl-5H-isoindole-1,3-dione is sourced from PubChem (CID 91397368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).