3-[7-[4-[4-[2-[7-(4-chlorophenyl)-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]ethynyl]pyrazol-1-yl]butylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C38H34ClN9O3S — CID 139431557

About 3-[7-[4-[4-[2-[7-(4-chlorophenyl)-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]ethynyl]pyrazol-1-yl]butylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[7-[4-[4-[2-[7-(4-chlorophenyl)-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]ethynyl]pyrazol-1-yl]butylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 139431557) has the molecular formula C38H34ClN9O3S and a molecular weight of 732.27 g/mol. Its IUPAC name is 3-[7-[4-[4-[2-[7-(4-chlorophenyl)-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]ethynyl]pyrazol-1-yl]butylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[7-[4-[4-[2-[7-(4-chlorophenyl)-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]ethynyl]pyrazol-1-yl]butylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 139431557
• Molecular Formula: C38H34ClN9O3S
• Molecular Weight: 732.27 g/mol
• Exact Mass: 731.22
• IUPAC Name: 3-[7-[4-[4-[2-[7-(4-chlorophenyl)-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]ethynyl]pyrazol-1-yl]butylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: Cc1c(C#Cc2cnn(CCCCNc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)c2)sc2c1C(c1ccc(Cl)cc1)=NCc1nnc(C)n1-2
• InChI: InChI=1S/C38H34ClN9O3S/c1-22-31(52-38-34(22)35(25-9-11-26(39)12-10-25)41-19-32-45-44-23(2)48(32)38)14-8-24-18-42-46(20-24)17-4-3-16-40-29-7-5-6-27-28(29)21-47(37(27)51)30-13-15-33(49)43-36(30)50/h5-7,9-12,18,20,30,40H,3-4,13,15-17,19,21H2,1-2H3,(H,43,49,50)
• InChIKey: LPNDSPJTIXKRTO-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 139.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	732.27
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[7-[4-[4-[2-[7-(4-chlorophenyl)-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]ethynyl]pyrazol-1-yl]butylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[7-[4-[4-[2-[7-(4-chlorophenyl)-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]ethynyl]pyrazol-1-yl]butylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 139431557) is 3-[7-[4-[4-[2-[7-(4-chlorophenyl)-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]ethynyl]pyrazol-1-yl]butylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[7-[4-[4-[2-[7-(4-chlorophenyl)-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]ethynyl]pyrazol-1-yl]butylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[7-[4-[4-[2-[7-(4-chlorophenyl)-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]ethynyl]pyrazol-1-yl]butylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is Cc1c(C#Cc2cnn(CCCCNc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)c2)sc2c1C(c1ccc(Cl)cc1)=NCc1nnc(C)n1-2.

What is the InChIKey of 3-[7-[4-[4-[2-[7-(4-chlorophenyl)-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]ethynyl]pyrazol-1-yl]butylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is LPNDSPJTIXKRTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H34ClN9O3S/c1-22-31(52-38-34(22)35(25-9-11-26(39)12-10-25)41-19-32-45-44-23(2)48(32)38)14-8-24-18-42-46(20-24)17-4-3-16-40-29-7-5-6-27-28(29)21-47(37(27)51)30-13-15-33(49)43-36(30)50/h5-7,9-12,18,20,30,40H,3-4,13,15-17,19,21H2,1-2H3,(H,43,49,50).

What are the key properties of 3-[7-[4-[4-[2-[7-(4-chlorophenyl)-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]ethynyl]pyrazol-1-yl]butylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[7-[4-[4-[2-[7-(4-chlorophenyl)-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]ethynyl]pyrazol-1-yl]butylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 732.27 g/mol, XLogP of 5.20, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-[4-[4-[2-[7-(4-chlorophenyl)-5,13-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]ethynyl]pyrazol-1-yl]butylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 139431557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).