2-[(9S)-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-[8-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperazin-1-yl]octyl]acetamide

C42H52ClN9O3S — CID 146523655

IUPAC2-[(9S)-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-[8-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperazin-1-yl]octyl]acetamide
SMILESCc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCCCCCCCN1CCN(c3ccc(NC4CCC(=O)NC4=O)cc3)CC1)c1nnc(C)n1-2
InChIInChI=1S/C42H52ClN9O3S/c1-27-28(2)56-42-38(27)39(30-10-12-31(43)13-11-30)46-35(40-49-48-29(3)52(40)42)26-37(54)44-20-8-6-4-5-7-9-21-50-22-24-51(25-23-50)33-16-14-32(15-17-33)45-34-18-19-36(53)47-41(34)55/h10-17,34-35,45H,4-9,18-26H2,1-3H3,(H,44,54)(H,47,53,55)/t34?,35-/m0/s1
InChIKeyKAFZWFVFEFZAKD-HTIIIDOHSA-N
MW798.46 g/mol
LogP6.69
Rot. Bonds15

About 2-[(9S)-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-[8-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperazin-1-yl]octyl]acetamide

2-[(9S)-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-[8-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperazin-1-yl]octyl]acetamide (PubChem CID 146523655) has the molecular formula C42H52ClN9O3S and a molecular weight of 798.46 g/mol. Its IUPAC name is 2-[(9S)-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-[8-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperazin-1-yl]octyl]acetamide.

Molecular Properties

Compound Name2-[(9S)-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-[8-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperazin-1-yl]octyl]acetamide
PubChem CID146523655
Molecular FormulaC42H52ClN9O3S
Molecular Weight798.46 g/mol
Exact Mass797.36
IUPAC Name2-[(9S)-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-[8-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperazin-1-yl]octyl]acetamide
SMILESCc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCCCCCCCN1CCN(c3ccc(NC4CCC(=O)NC4=O)cc3)CC1)c1nnc(C)n1-2
InChIInChI=1S/C42H52ClN9O3S/c1-27-28(2)56-42-38(27)39(30-10-12-31(43)13-11-30)46-35(40-49-48-29(3)52(40)42)26-37(54)44-20-8-6-4-5-7-9-21-50-22-24-51(25-23-50)33-16-14-32(15-17-33)45-34-18-19-36(53)47-41(34)55/h10-17,34-35,45H,4-9,18-26H2,1-3H3,(H,44,54)(H,47,53,55)/t34?,35-/m0/s1
InChIKeyKAFZWFVFEFZAKD-HTIIIDOHSA-N
XLogP6.69
TPSA136.85 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500798.46
LogP ≤ 56.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(9S)-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-[8-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperazin-1-yl]octyl]acetamide?
The IUPAC name of 2-[(9S)-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-[8-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperazin-1-yl]octyl]acetamide (CID 146523655) is 2-[(9S)-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-[8-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperazin-1-yl]octyl]acetamide.
What is the SMILES notation for 2-[(9S)-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-[8-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperazin-1-yl]octyl]acetamide?
The canonical SMILES for 2-[(9S)-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-[8-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperazin-1-yl]octyl]acetamide is Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCCCCCCCN1CCN(c3ccc(NC4CCC(=O)NC4=O)cc3)CC1)c1nnc(C)n1-2.
What is the InChIKey of 2-[(9S)-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-[8-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperazin-1-yl]octyl]acetamide?
The InChIKey is KAFZWFVFEFZAKD-HTIIIDOHSA-N. The full InChI is InChI=1S/C42H52ClN9O3S/c1-27-28(2)56-42-38(27)39(30-10-12-31(43)13-11-30)46-35(40-49-48-29(3)52(40)42)26-37(54)44-20-8-6-4-5-7-9-21-50-22-24-51(25-23-50)33-16-14-32(15-17-33)45-34-18-19-36(53)47-41(34)55/h10-17,34-35,45H,4-9,18-26H2,1-3H3,(H,44,54)(H,47,53,55)/t34?,35-/m0/s1.
What are the key properties of 2-[(9S)-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-[8-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperazin-1-yl]octyl]acetamide?
2-[(9S)-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-[8-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperazin-1-yl]octyl]acetamide has a molecular weight of 798.46 g/mol, XLogP of 6.69, 15 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(9S)-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-[8-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperazin-1-yl]octyl]acetamide is sourced from PubChem (CID 146523655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).