4-[5-[5-[2-[(9S)-5-benzyl-9,13-dimethyl-8-oxa-3-thia-1,11,12-triazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraen-4-yl]ethynyl]-1H-imidazol-2-yl]pent-1-ynyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C40H33N7O5S — CID 134352633

About 4-[5-[5-[2-[(9S)-5-benzyl-9,13-dimethyl-8-oxa-3-thia-1,11,12-triazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraen-4-yl]ethynyl]-1H-imidazol-2-yl]pent-1-ynyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

4-[5-[5-[2-[(9S)-5-benzyl-9,13-dimethyl-8-oxa-3-thia-1,11,12-triazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraen-4-yl]ethynyl]-1H-imidazol-2-yl]pent-1-ynyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 134352633) has the molecular formula C40H33N7O5S and a molecular weight of 723.82 g/mol. Its IUPAC name is 4-[5-[5-[2-[(9S)-5-benzyl-9,13-dimethyl-8-oxa-3-thia-1,11,12-triazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraen-4-yl]ethynyl]-1H-imidazol-2-yl]pent-1-ynyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

• Compound Name: 4-[5-[5-[2-[(9S)-5-benzyl-9,13-dimethyl-8-oxa-3-thia-1,11,12-triazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraen-4-yl]ethynyl]-1H-imidazol-2-yl]pent-1-ynyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• PubChem CID: 134352633
• Molecular Formula: C40H33N7O5S
• Molecular Weight: 723.82 g/mol
• Exact Mass: 723.23
• IUPAC Name: 4-[5-[5-[2-[(9S)-5-benzyl-9,13-dimethyl-8-oxa-3-thia-1,11,12-triazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraen-4-yl]ethynyl]-1H-imidazol-2-yl]pent-1-ynyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• SMILES: Cc1nnc2n1-c1sc(C#Cc3cnc(CCCC#Cc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)[nH]3)c(Cc3ccccc3)c1CO[C@H]2C
• InChI: InChI=1S/C40H33N7O5S/c1-23-36-45-44-24(2)46(36)40-30(22-52-23)29(20-25-10-5-3-6-11-25)32(53-40)18-16-27-21-41-33(42-27)15-8-4-7-12-26-13-9-14-28-35(26)39(51)47(38(28)50)31-17-19-34(48)43-37(31)49/h3,5-6,9-11,13-14,21,23,31H,4,8,15,17,19-20,22H2,1-2H3,(H,41,42)(H,43,48,49)/t23-,31?/m0/s1
• InChIKey: ORDPWMMOSVTLNX-YNBNEFOKSA-N
• XLogP: 4.72
• TPSA: 152.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	723.82
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	2
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 4-[5-[5-[2-[(9S)-5-benzyl-9,13-dimethyl-8-oxa-3-thia-1,11,12-triazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraen-4-yl]ethynyl]-1H-imidazol-2-yl]pent-1-ynyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The IUPAC name of 4-[5-[5-[2-[(9S)-5-benzyl-9,13-dimethyl-8-oxa-3-thia-1,11,12-triazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraen-4-yl]ethynyl]-1H-imidazol-2-yl]pent-1-ynyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 134352633) is 4-[5-[5-[2-[(9S)-5-benzyl-9,13-dimethyl-8-oxa-3-thia-1,11,12-triazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraen-4-yl]ethynyl]-1H-imidazol-2-yl]pent-1-ynyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

What is the SMILES notation for 4-[5-[5-[2-[(9S)-5-benzyl-9,13-dimethyl-8-oxa-3-thia-1,11,12-triazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraen-4-yl]ethynyl]-1H-imidazol-2-yl]pent-1-ynyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The canonical SMILES for 4-[5-[5-[2-[(9S)-5-benzyl-9,13-dimethyl-8-oxa-3-thia-1,11,12-triazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraen-4-yl]ethynyl]-1H-imidazol-2-yl]pent-1-ynyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is Cc1nnc2n1-c1sc(C#Cc3cnc(CCCC#Cc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)[nH]3)c(Cc3ccccc3)c1CO[C@H]2C.

What is the InChIKey of 4-[5-[5-[2-[(9S)-5-benzyl-9,13-dimethyl-8-oxa-3-thia-1,11,12-triazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraen-4-yl]ethynyl]-1H-imidazol-2-yl]pent-1-ynyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The InChIKey is ORDPWMMOSVTLNX-YNBNEFOKSA-N. The full InChI is InChI=1S/C40H33N7O5S/c1-23-36-45-44-24(2)46(36)40-30(22-52-23)29(20-25-10-5-3-6-11-25)32(53-40)18-16-27-21-41-33(42-27)15-8-4-7-12-26-13-9-14-28-35(26)39(51)47(38(28)50)31-17-19-34(48)43-37(31)49/h3,5-6,9-11,13-14,21,23,31H,4,8,15,17,19-20,22H2,1-2H3,(H,41,42)(H,43,48,49)/t23-,31?/m0/s1.

What are the key properties of 4-[5-[5-[2-[(9S)-5-benzyl-9,13-dimethyl-8-oxa-3-thia-1,11,12-triazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraen-4-yl]ethynyl]-1H-imidazol-2-yl]pent-1-ynyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

4-[5-[5-[2-[(9S)-5-benzyl-9,13-dimethyl-8-oxa-3-thia-1,11,12-triazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraen-4-yl]ethynyl]-1H-imidazol-2-yl]pent-1-ynyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 723.82 g/mol, XLogP of 4.72, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[5-[2-[(9S)-5-benzyl-9,13-dimethyl-8-oxa-3-thia-1,11,12-triazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraen-4-yl]ethynyl]-1H-imidazol-2-yl]pent-1-ynyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 134352633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).