2-[(2S,6R)-4-[3-[4-[3-(3-chloro-4-cyanophenyl)sulfanyl-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]cyclohexyl]propyl]-2,6-dimethylpiperazin-1-yl]-N-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]acetamide

C42H52ClN9O5S — CID 167528435

About 2-[(2S,6R)-4-[3-[4-[3-(3-chloro-4-cyanophenyl)sulfanyl-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]cyclohexyl]propyl]-2,6-dimethylpiperazin-1-yl]-N-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]acetamide

2-[(2S,6R)-4-[3-[4-[3-(3-chloro-4-cyanophenyl)sulfanyl-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]cyclohexyl]propyl]-2,6-dimethylpiperazin-1-yl]-N-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]acetamide (PubChem CID 167528435) has the molecular formula C42H52ClN9O5S and a molecular weight of 830.46 g/mol. Its IUPAC name is 2-[(2S,6R)-4-[3-[4-[3-(3-chloro-4-cyanophenyl)sulfanyl-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]cyclohexyl]propyl]-2,6-dimethylpiperazin-1-yl]-N-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]acetamide.

Molecular Properties

• Compound Name: 2-[(2S,6R)-4-[3-[4-[3-(3-chloro-4-cyanophenyl)sulfanyl-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]cyclohexyl]propyl]-2,6-dimethylpiperazin-1-yl]-N-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]acetamide
• PubChem CID: 167528435
• Molecular Formula: C42H52ClN9O5S
• Molecular Weight: 830.46 g/mol
• Exact Mass: 829.35
• IUPAC Name: 2-[(2S,6R)-4-[3-[4-[3-(3-chloro-4-cyanophenyl)sulfanyl-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]cyclohexyl]propyl]-2,6-dimethylpiperazin-1-yl]-N-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]acetamide
• SMILES: C[C@@H]1CN(CCCC2CCC(N3C(=O)N(Sc4ccc(C#N)c(Cl)c4)C(=O)C3(C)C)CC2)C[C@H](C)N1CC(=O)Nc1cccc2c(C3CCC(=O)NC3=O)nn(C)c12
• InChI: InChI=1S/C42H52ClN9O5S/c1-25-22-49(23-26(2)50(25)24-36(54)45-34-10-6-9-31-37(47-48(5)38(31)34)32-17-18-35(53)46-39(32)55)19-7-8-27-11-14-29(15-12-27)51-41(57)52(40(56)42(51,3)4)58-30-16-13-28(21-44)33(43)20-30/h6,9-10,13,16,20,25-27,29,32H,7-8,11-12,14-15,17-19,22-24H2,1-5H3,(H,45,54)(H,46,53,55)/t25-,26+,27?,29?,32?
• InChIKey: MWMPAUVTDVZYCR-GVPCNITFSA-N
• XLogP: 6.04
• TPSA: 163.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	830.46
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,6R)-4-[3-[4-[3-(3-chloro-4-cyanophenyl)sulfanyl-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]cyclohexyl]propyl]-2,6-dimethylpiperazin-1-yl]-N-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]acetamide?

The IUPAC name of 2-[(2S,6R)-4-[3-[4-[3-(3-chloro-4-cyanophenyl)sulfanyl-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]cyclohexyl]propyl]-2,6-dimethylpiperazin-1-yl]-N-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]acetamide (CID 167528435) is 2-[(2S,6R)-4-[3-[4-[3-(3-chloro-4-cyanophenyl)sulfanyl-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]cyclohexyl]propyl]-2,6-dimethylpiperazin-1-yl]-N-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]acetamide.

What is the SMILES notation for 2-[(2S,6R)-4-[3-[4-[3-(3-chloro-4-cyanophenyl)sulfanyl-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]cyclohexyl]propyl]-2,6-dimethylpiperazin-1-yl]-N-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]acetamide?

The canonical SMILES for 2-[(2S,6R)-4-[3-[4-[3-(3-chloro-4-cyanophenyl)sulfanyl-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]cyclohexyl]propyl]-2,6-dimethylpiperazin-1-yl]-N-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]acetamide is C[C@@H]1CN(CCCC2CCC(N3C(=O)N(Sc4ccc(C#N)c(Cl)c4)C(=O)C3(C)C)CC2)C[C@H](C)N1CC(=O)Nc1cccc2c(C3CCC(=O)NC3=O)nn(C)c12.

What is the InChIKey of 2-[(2S,6R)-4-[3-[4-[3-(3-chloro-4-cyanophenyl)sulfanyl-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]cyclohexyl]propyl]-2,6-dimethylpiperazin-1-yl]-N-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]acetamide?

The InChIKey is MWMPAUVTDVZYCR-GVPCNITFSA-N. The full InChI is InChI=1S/C42H52ClN9O5S/c1-25-22-49(23-26(2)50(25)24-36(54)45-34-10-6-9-31-37(47-48(5)38(31)34)32-17-18-35(53)46-39(32)55)19-7-8-27-11-14-29(15-12-27)51-41(57)52(40(56)42(51,3)4)58-30-16-13-28(21-44)33(43)20-30/h6,9-10,13,16,20,25-27,29,32H,7-8,11-12,14-15,17-19,22-24H2,1-5H3,(H,45,54)(H,46,53,55)/t25-,26+,27?,29?,32?.

What are the key properties of 2-[(2S,6R)-4-[3-[4-[3-(3-chloro-4-cyanophenyl)sulfanyl-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]cyclohexyl]propyl]-2,6-dimethylpiperazin-1-yl]-N-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]acetamide?

2-[(2S,6R)-4-[3-[4-[3-(3-chloro-4-cyanophenyl)sulfanyl-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]cyclohexyl]propyl]-2,6-dimethylpiperazin-1-yl]-N-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]acetamide has a molecular weight of 830.46 g/mol, XLogP of 6.04, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S,6R)-4-[3-[4-[3-(3-chloro-4-cyanophenyl)sulfanyl-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]cyclohexyl]propyl]-2,6-dimethylpiperazin-1-yl]-N-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]acetamide is sourced from PubChem (CID 167528435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).