[3-[6-[7-[[2,6-dimethoxy-4-(5-methyl-4-oxothieno[3,2-c]pyridin-7-yl)phenyl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-1-hydroxy-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidin-1-yl]methyl (2S)-2-amino-3-methylbutanoate

C43H50N6O9S — CID 155034668

About [3-[6-[7-[[2,6-dimethoxy-4-(5-methyl-4-oxothieno[3,2-c]pyridin-7-yl)phenyl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-1-hydroxy-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidin-1-yl]methyl (2S)-2-amino-3-methylbutanoate

[3-[6-[7-[[2,6-dimethoxy-4-(5-methyl-4-oxothieno[3,2-c]pyridin-7-yl)phenyl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-1-hydroxy-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidin-1-yl]methyl (2S)-2-amino-3-methylbutanoate (PubChem CID 155034668) has the molecular formula C43H50N6O9S and a molecular weight of 826.97 g/mol. Its IUPAC name is [3-[6-[7-[[2,6-dimethoxy-4-(5-methyl-4-oxothieno[3,2-c]pyridin-7-yl)phenyl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-1-hydroxy-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidin-1-yl]methyl (2S)-2-amino-3-methylbutanoate.

Molecular Properties

• Compound Name: [3-[6-[7-[[2,6-dimethoxy-4-(5-methyl-4-oxothieno[3,2-c]pyridin-7-yl)phenyl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-1-hydroxy-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidin-1-yl]methyl (2S)-2-amino-3-methylbutanoate
• PubChem CID: 155034668
• Molecular Formula: C43H50N6O9S
• Molecular Weight: 826.97 g/mol
• Exact Mass: 826.34
• IUPAC Name: [3-[6-[7-[[2,6-dimethoxy-4-(5-methyl-4-oxothieno[3,2-c]pyridin-7-yl)phenyl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-1-hydroxy-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidin-1-yl]methyl (2S)-2-amino-3-methylbutanoate
• SMILES: COc1cc(-c2cn(C)c(=O)c3ccsc23)cc(OC)c1CN1CCC2(CC1)CN(c1ccc3c(c1)C(O)N(C1CCC(=O)N(COC(=O)[C@@H](N)C(C)C)C1=O)C3=O)C2
• InChI: InChI=1S/C43H50N6O9S/c1-24(2)36(44)42(55)58-23-48-35(50)9-8-32(41(48)54)49-39(52)27-7-6-26(18-29(27)40(49)53)47-21-43(22-47)11-13-46(14-12-43)20-31-33(56-4)16-25(17-34(31)57-5)30-19-45(3)38(51)28-10-15-59-37(28)30/h6-7,10,15-19,24,32,36,40,53H,8-9,11-14,20-23,44H2,1-5H3/t32?,36-,40?/m0/s1
• InChIKey: HZJRVWNYHSNHRU-APAMBJKPSA-N
• XLogP: 3.83
• TPSA: 177.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	826.97
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[6-[7-[[2,6-dimethoxy-4-(5-methyl-4-oxothieno[3,2-c]pyridin-7-yl)phenyl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-1-hydroxy-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidin-1-yl]methyl (2S)-2-amino-3-methylbutanoate?

The IUPAC name of [3-[6-[7-[[2,6-dimethoxy-4-(5-methyl-4-oxothieno[3,2-c]pyridin-7-yl)phenyl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-1-hydroxy-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidin-1-yl]methyl (2S)-2-amino-3-methylbutanoate (CID 155034668) is [3-[6-[7-[[2,6-dimethoxy-4-(5-methyl-4-oxothieno[3,2-c]pyridin-7-yl)phenyl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-1-hydroxy-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidin-1-yl]methyl (2S)-2-amino-3-methylbutanoate.

What is the SMILES notation for [3-[6-[7-[[2,6-dimethoxy-4-(5-methyl-4-oxothieno[3,2-c]pyridin-7-yl)phenyl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-1-hydroxy-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidin-1-yl]methyl (2S)-2-amino-3-methylbutanoate?

The canonical SMILES for [3-[6-[7-[[2,6-dimethoxy-4-(5-methyl-4-oxothieno[3,2-c]pyridin-7-yl)phenyl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-1-hydroxy-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidin-1-yl]methyl (2S)-2-amino-3-methylbutanoate is COc1cc(-c2cn(C)c(=O)c3ccsc23)cc(OC)c1CN1CCC2(CC1)CN(c1ccc3c(c1)C(O)N(C1CCC(=O)N(COC(=O)[C@@H](N)C(C)C)C1=O)C3=O)C2.

What is the InChIKey of [3-[6-[7-[[2,6-dimethoxy-4-(5-methyl-4-oxothieno[3,2-c]pyridin-7-yl)phenyl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-1-hydroxy-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidin-1-yl]methyl (2S)-2-amino-3-methylbutanoate?

The InChIKey is HZJRVWNYHSNHRU-APAMBJKPSA-N. The full InChI is InChI=1S/C43H50N6O9S/c1-24(2)36(44)42(55)58-23-48-35(50)9-8-32(41(48)54)49-39(52)27-7-6-26(18-29(27)40(49)53)47-21-43(22-47)11-13-46(14-12-43)20-31-33(56-4)16-25(17-34(31)57-5)30-19-45(3)38(51)28-10-15-59-37(28)30/h6-7,10,15-19,24,32,36,40,53H,8-9,11-14,20-23,44H2,1-5H3/t32?,36-,40?/m0/s1.

What are the key properties of [3-[6-[7-[[2,6-dimethoxy-4-(5-methyl-4-oxothieno[3,2-c]pyridin-7-yl)phenyl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-1-hydroxy-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidin-1-yl]methyl (2S)-2-amino-3-methylbutanoate?

[3-[6-[7-[[2,6-dimethoxy-4-(5-methyl-4-oxothieno[3,2-c]pyridin-7-yl)phenyl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-1-hydroxy-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidin-1-yl]methyl (2S)-2-amino-3-methylbutanoate has a molecular weight of 826.97 g/mol, XLogP of 3.83, 11 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[6-[7-[[2,6-dimethoxy-4-(5-methyl-4-oxothieno[3,2-c]pyridin-7-yl)phenyl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-1-hydroxy-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidin-1-yl]methyl (2S)-2-amino-3-methylbutanoate is sourced from PubChem (CID 155034668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).