3-[7-[4-[6-[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]-3-pyridinyl]butoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C40H34ClN7O4S — CID 139439894

About 3-[7-[4-[6-[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]-3-pyridinyl]butoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[7-[4-[6-[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]-3-pyridinyl]butoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 139439894) has the molecular formula C40H34ClN7O4S and a molecular weight of 744.28 g/mol. Its IUPAC name is 3-[7-[4-[6-[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]-3-pyridinyl]butoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[7-[4-[6-[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]-3-pyridinyl]butoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 139439894
• Molecular Formula: C40H34ClN7O4S
• Molecular Weight: 744.28 g/mol
• Exact Mass: 743.21
• IUPAC Name: 3-[7-[4-[6-[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]-3-pyridinyl]butoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: Cc1c(C#Cc2ccc(CCCCOc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)cn2)sc2c1C(c1ccc(Cl)cc1)=NCc1nnc(C)n1-2
• InChI: InChI=1S/C40H34ClN7O4S/c1-23-33(53-40-36(23)37(26-10-12-27(41)13-11-26)43-21-34-46-45-24(2)48(34)40)17-15-28-14-9-25(20-42-28)6-3-4-19-52-32-8-5-7-29-30(32)22-47(39(29)51)31-16-18-35(49)44-38(31)50/h5,7-14,20,31H,3-4,6,16,18-19,21-22H2,1-2H3,(H,44,49,50)
• InChIKey: WWJSLWSQTAJNQV-UHFFFAOYSA-N
• XLogP: 5.91
• TPSA: 131.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	744.28
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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-[6-[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]-3-pyridinyl]butoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[7-[4-[6-[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]-3-pyridinyl]butoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 139439894) is 3-[7-[4-[6-[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]-3-pyridinyl]butoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[7-[4-[6-[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]-3-pyridinyl]butoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[7-[4-[6-[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]-3-pyridinyl]butoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is Cc1c(C#Cc2ccc(CCCCOc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)cn2)sc2c1C(c1ccc(Cl)cc1)=NCc1nnc(C)n1-2.

What is the InChIKey of 3-[7-[4-[6-[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]-3-pyridinyl]butoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is WWJSLWSQTAJNQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H34ClN7O4S/c1-23-33(53-40-36(23)37(26-10-12-27(41)13-11-26)43-21-34-46-45-24(2)48(34)40)17-15-28-14-9-25(20-42-28)6-3-4-19-52-32-8-5-7-29-30(32)22-47(39(29)51)31-16-18-35(49)44-38(31)50/h5,7-14,20,31H,3-4,6,16,18-19,21-22H2,1-2H3,(H,44,49,50).

What are the key properties of 3-[7-[4-[6-[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]-3-pyridinyl]butoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[7-[4-[6-[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]-3-pyridinyl]butoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 744.28 g/mol, XLogP of 5.91, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-[4-[6-[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]-3-pyridinyl]butoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 139439894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).