2-[7-(4-chlorophenyl)-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-[(1S)-1-[4-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]phenyl]ethyl]acetamide

C44H43ClN8O7S — CID 155512300

IUPAC2-[7-(4-chlorophenyl)-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-[(1S)-1-[4-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]phenyl]ethyl]acetamide
SMILESCc1sc2c(c1C)C(c1ccc(Cl)cc1)=NC(CC(=O)N[C@@H](C)c1ccc(OCCOCCNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)cc1)c1nnc(C)n1-2
InChIInChI=1S/C44H43ClN8O7S/c1-23-25(3)61-44-37(23)39(28-8-12-29(45)13-9-28)48-33(40-51-50-26(4)52(40)44)22-36(55)47-24(2)27-10-14-30(15-11-27)60-21-20-59-19-18-46-32-7-5-6-31-38(32)43(58)53(42(31)57)34-16-17-35(54)49-41(34)56/h5-15,24,33-34,46H,16-22H2,1-4H3,(H,47,55)(H,49,54,56)/t24-,33?,34?/m0/s1
InChIKeyJCYOOGPJILMXHY-MUEVRCLWSA-N
MW863.40 g/mol
LogP5.98
Rot. Bonds14

About 2-[7-(4-chlorophenyl)-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-[(1S)-1-[4-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]phenyl]ethyl]acetamide

2-[7-(4-chlorophenyl)-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-[(1S)-1-[4-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]phenyl]ethyl]acetamide (PubChem CID 155512300) has the molecular formula C44H43ClN8O7S and a molecular weight of 863.40 g/mol. Its IUPAC name is 2-[7-(4-chlorophenyl)-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-[(1S)-1-[4-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]phenyl]ethyl]acetamide.

Molecular Properties

Compound Name2-[7-(4-chlorophenyl)-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-[(1S)-1-[4-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]phenyl]ethyl]acetamide
PubChem CID155512300
Molecular FormulaC44H43ClN8O7S
Molecular Weight863.40 g/mol
Exact Mass862.27
IUPAC Name2-[7-(4-chlorophenyl)-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-[(1S)-1-[4-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]phenyl]ethyl]acetamide
SMILESCc1sc2c(c1C)C(c1ccc(Cl)cc1)=NC(CC(=O)N[C@@H](C)c1ccc(OCCOCCNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)cc1)c1nnc(C)n1-2
InChIInChI=1S/C44H43ClN8O7S/c1-23-25(3)61-44-37(23)39(28-8-12-29(45)13-9-28)48-33(40-51-50-26(4)52(40)44)22-36(55)47-24(2)27-10-14-30(15-11-27)60-21-20-59-19-18-46-32-7-5-6-31-38(32)43(58)53(42(31)57)34-16-17-35(54)49-41(34)56/h5-15,24,33-34,46H,16-22H2,1-4H3,(H,47,55)(H,49,54,56)/t24-,33?,34?/m0/s1
InChIKeyJCYOOGPJILMXHY-MUEVRCLWSA-N
XLogP5.98
TPSA186.21 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500863.40
LogP ≤ 55.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 2-[7-(4-chlorophenyl)-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-[(1S)-1-[4-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]phenyl]ethyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[7-(4-chlorophenyl)-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-[(1S)-1-[4-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]phenyl]ethyl]acetamide?
The IUPAC name of 2-[7-(4-chlorophenyl)-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-[(1S)-1-[4-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]phenyl]ethyl]acetamide (CID 155512300) is 2-[7-(4-chlorophenyl)-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-[(1S)-1-[4-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]phenyl]ethyl]acetamide.
What is the SMILES notation for 2-[7-(4-chlorophenyl)-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-[(1S)-1-[4-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]phenyl]ethyl]acetamide?
The canonical SMILES for 2-[7-(4-chlorophenyl)-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-[(1S)-1-[4-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]phenyl]ethyl]acetamide is Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=NC(CC(=O)N[C@@H](C)c1ccc(OCCOCCNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)cc1)c1nnc(C)n1-2.
What is the InChIKey of 2-[7-(4-chlorophenyl)-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-[(1S)-1-[4-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]phenyl]ethyl]acetamide?
The InChIKey is JCYOOGPJILMXHY-MUEVRCLWSA-N. The full InChI is InChI=1S/C44H43ClN8O7S/c1-23-25(3)61-44-37(23)39(28-8-12-29(45)13-9-28)48-33(40-51-50-26(4)52(40)44)22-36(55)47-24(2)27-10-14-30(15-11-27)60-21-20-59-19-18-46-32-7-5-6-31-38(32)43(58)53(42(31)57)34-16-17-35(54)49-41(34)56/h5-15,24,33-34,46H,16-22H2,1-4H3,(H,47,55)(H,49,54,56)/t24-,33?,34?/m0/s1.
What are the key properties of 2-[7-(4-chlorophenyl)-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-[(1S)-1-[4-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]phenyl]ethyl]acetamide?
2-[7-(4-chlorophenyl)-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-[(1S)-1-[4-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]phenyl]ethyl]acetamide has a molecular weight of 863.40 g/mol, XLogP of 5.98, 14 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(4-chlorophenyl)-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-[(1S)-1-[4-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]phenyl]ethyl]acetamide is sourced from PubChem (CID 155512300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).