N-[(3R)-1-[5-carbamoyl-6-(4-methylsulfonylanilino)pyrazin-2-yl]piperidin-3-yl]-2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]methyl]-2,7-diazaspiro[3.5]nonane-7-carboxamide

C39H44N10O8S — CID 154680985

About N-[(3R)-1-[5-carbamoyl-6-(4-methylsulfonylanilino)pyrazin-2-yl]piperidin-3-yl]-2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]methyl]-2,7-diazaspiro[3.5]nonane-7-carboxamide

N-[(3R)-1-[5-carbamoyl-6-(4-methylsulfonylanilino)pyrazin-2-yl]piperidin-3-yl]-2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]methyl]-2,7-diazaspiro[3.5]nonane-7-carboxamide (PubChem CID 154680985) has the molecular formula C39H44N10O8S and a molecular weight of 812.91 g/mol. Its IUPAC name is N-[(3R)-1-[5-carbamoyl-6-(4-methylsulfonylanilino)pyrazin-2-yl]piperidin-3-yl]-2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]methyl]-2,7-diazaspiro[3.5]nonane-7-carboxamide.

Molecular Properties

• Compound Name: N-[(3R)-1-[5-carbamoyl-6-(4-methylsulfonylanilino)pyrazin-2-yl]piperidin-3-yl]-2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]methyl]-2,7-diazaspiro[3.5]nonane-7-carboxamide
• PubChem CID: 154680985
• Molecular Formula: C39H44N10O8S
• Molecular Weight: 812.91 g/mol
• Exact Mass: 812.31
• IUPAC Name: N-[(3R)-1-[5-carbamoyl-6-(4-methylsulfonylanilino)pyrazin-2-yl]piperidin-3-yl]-2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]methyl]-2,7-diazaspiro[3.5]nonane-7-carboxamide
• SMILES: CS(=O)(=O)c1ccc(Nc2nc(N3CCC[C@@H](NC(=O)N4CCC5(CC4)CN(Cc4ccc6c(c4)C(=O)N(C4CCC(=O)NC4=O)C6=O)C5)C3)cnc2C(N)=O)cc1
• InChI: InChI=1S/C39H44N10O8S/c1-58(56,57)26-7-5-24(6-8-26)42-34-32(33(40)51)41-18-30(44-34)48-14-2-3-25(20-48)43-38(55)47-15-12-39(13-16-47)21-46(22-39)19-23-4-9-27-28(17-23)37(54)49(36(27)53)29-10-11-31(50)45-35(29)52/h4-9,17-18,25,29H,2-3,10-16,19-22H2,1H3,(H2,40,51)(H,42,44)(H,43,55)(H,45,50,52)/t25-,29?/m1/s1
• InChIKey: KYGZERFQSXPQKW-MIJJZIGMSA-N
• XLogP: 1.40
• TPSA: 237.41 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	812.91
LogP ≤ 5	1.40
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-[5-carbamoyl-6-(4-methylsulfonylanilino)pyrazin-2-yl]piperidin-3-yl]-2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]methyl]-2,7-diazaspiro[3.5]nonane-7-carboxamide?

The IUPAC name of N-[(3R)-1-[5-carbamoyl-6-(4-methylsulfonylanilino)pyrazin-2-yl]piperidin-3-yl]-2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]methyl]-2,7-diazaspiro[3.5]nonane-7-carboxamide (CID 154680985) is N-[(3R)-1-[5-carbamoyl-6-(4-methylsulfonylanilino)pyrazin-2-yl]piperidin-3-yl]-2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]methyl]-2,7-diazaspiro[3.5]nonane-7-carboxamide.

What is the SMILES notation for N-[(3R)-1-[5-carbamoyl-6-(4-methylsulfonylanilino)pyrazin-2-yl]piperidin-3-yl]-2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]methyl]-2,7-diazaspiro[3.5]nonane-7-carboxamide?

The canonical SMILES for N-[(3R)-1-[5-carbamoyl-6-(4-methylsulfonylanilino)pyrazin-2-yl]piperidin-3-yl]-2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]methyl]-2,7-diazaspiro[3.5]nonane-7-carboxamide is CS(=O)(=O)c1ccc(Nc2nc(N3CCC[C@@H](NC(=O)N4CCC5(CC4)CN(Cc4ccc6c(c4)C(=O)N(C4CCC(=O)NC4=O)C6=O)C5)C3)cnc2C(N)=O)cc1.

What is the InChIKey of N-[(3R)-1-[5-carbamoyl-6-(4-methylsulfonylanilino)pyrazin-2-yl]piperidin-3-yl]-2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]methyl]-2,7-diazaspiro[3.5]nonane-7-carboxamide?

The InChIKey is KYGZERFQSXPQKW-MIJJZIGMSA-N. The full InChI is InChI=1S/C39H44N10O8S/c1-58(56,57)26-7-5-24(6-8-26)42-34-32(33(40)51)41-18-30(44-34)48-14-2-3-25(20-48)43-38(55)47-15-12-39(13-16-47)21-46(22-39)19-23-4-9-27-28(17-23)37(54)49(36(27)53)29-10-11-31(50)45-35(29)52/h4-9,17-18,25,29H,2-3,10-16,19-22H2,1H3,(H2,40,51)(H,42,44)(H,43,55)(H,45,50,52)/t25-,29?/m1/s1.

What are the key properties of N-[(3R)-1-[5-carbamoyl-6-(4-methylsulfonylanilino)pyrazin-2-yl]piperidin-3-yl]-2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]methyl]-2,7-diazaspiro[3.5]nonane-7-carboxamide?

N-[(3R)-1-[5-carbamoyl-6-(4-methylsulfonylanilino)pyrazin-2-yl]piperidin-3-yl]-2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]methyl]-2,7-diazaspiro[3.5]nonane-7-carboxamide has a molecular weight of 812.91 g/mol, XLogP of 1.40, 9 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3R)-1-[5-carbamoyl-6-(4-methylsulfonylanilino)pyrazin-2-yl]piperidin-3-yl]-2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]methyl]-2,7-diazaspiro[3.5]nonane-7-carboxamide is sourced from PubChem (CID 154680985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).