2-[(9S)-7-(4-cyanophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[7-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-6-oxoheptyl]acetamide

About 2-[(9S)-7-(4-cyanophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[7-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-6-oxoheptyl]acetamide

2-[(9S)-7-(4-cyanophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[7-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-6-oxoheptyl]acetamide (PubChem CID 157071569) has the molecular formula C40H38N8O7S and a molecular weight of 774.86 g/mol. Its IUPAC name is 2-[(9S)-7-(4-cyanophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[7-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-6-oxoheptyl]acetamide.

Molecular Properties

Compound Name	2-[(9S)-7-(4-cyanophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[7-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-6-oxoheptyl]acetamide
PubChem CID	157071569
Molecular Formula	C40H38N8O7S
Molecular Weight	774.86 g/mol
Exact Mass	774.26
IUPAC Name	2-[(9S)-7-(4-cyanophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[7-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-6-oxoheptyl]acetamide
SMILES	Cc1sc2c(c1C)C(c1ccc(C#N)cc1)=N[C@@H](CC(=O)NCCCCCC(=O)COc1cccc3c1C(=O)N(C1CCC(=O)NC1=O)C3=O)c1nnc(C)n1-2
InChI	InChI=1S/C40H38N8O7S/c1-21-22(2)56-40-33(21)35(25-13-11-24(19-41)12-14-25)43-28(36-46-45-23(3)47(36)40)18-32(51)42-17-6-4-5-8-26(49)20-55-30-10-7-9-27-34(30)39(54)48(38(27)53)29-15-16-31(50)44-37(29)52/h7,9-14,28-29H,4-6,8,15-18,20H2,1-3H3,(H,42,51)(H,44,50,52)/t28-,29?/m0/s1
InChIKey	YOBHYVFYBPQXCR-XLTVJXRZSA-N
XLogP	4.13
TPSA	205.81 Å²
H-Bond Donors	2
H-Bond Acceptors	13
Rotatable Bonds	13
Heavy Atoms	56
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	774.86
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-[(9S)-7-(4-cyanophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[7-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-6-oxoheptyl]acetamide?

The IUPAC name of 2-[(9S)-7-(4-cyanophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[7-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-6-oxoheptyl]acetamide (CID 157071569) is 2-[(9S)-7-(4-cyanophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[7-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-6-oxoheptyl]acetamide.

What is the SMILES notation for 2-[(9S)-7-(4-cyanophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[7-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-6-oxoheptyl]acetamide?

The canonical SMILES for 2-[(9S)-7-(4-cyanophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[7-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-6-oxoheptyl]acetamide is Cc1sc2c(c1C)C(c1ccc(C#N)cc1)=N[C@@H](CC(=O)NCCCCCC(=O)COc1cccc3c1C(=O)N(C1CCC(=O)NC1=O)C3=O)c1nnc(C)n1-2.

What is the InChIKey of 2-[(9S)-7-(4-cyanophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[7-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-6-oxoheptyl]acetamide?

The InChIKey is YOBHYVFYBPQXCR-XLTVJXRZSA-N. The full InChI is InChI=1S/C40H38N8O7S/c1-21-22(2)56-40-33(21)35(25-13-11-24(19-41)12-14-25)43-28(36-46-45-23(3)47(36)40)18-32(51)42-17-6-4-5-8-26(49)20-55-30-10-7-9-27-34(30)39(54)48(38(27)53)29-15-16-31(50)44-37(29)52/h7,9-14,28-29H,4-6,8,15-18,20H2,1-3H3,(H,42,51)(H,44,50,52)/t28-,29?/m0/s1.

What are the key properties of 2-[(9S)-7-(4-cyanophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[7-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-6-oxoheptyl]acetamide?

2-[(9S)-7-(4-cyanophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[7-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-6-oxoheptyl]acetamide has a molecular weight of 774.86 g/mol, XLogP of 4.13, 13 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(9S)-7-(4-cyanophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[7-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-6-oxoheptyl]acetamide is sourced from PubChem (CID 157071569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).