N-[(3R)-1-[5-carbamoyl-6-(4-methylsulfonylanilino)pyrazin-2-yl]piperidin-3-yl]-3-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide

C42H48N10O8S — CID 175722049

About N-[(3R)-1-[5-carbamoyl-6-(4-methylsulfonylanilino)pyrazin-2-yl]piperidin-3-yl]-3-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide

N-[(3R)-1-[5-carbamoyl-6-(4-methylsulfonylanilino)pyrazin-2-yl]piperidin-3-yl]-3-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide (PubChem CID 175722049) has the molecular formula C42H48N10O8S and a molecular weight of 852.97 g/mol. Its IUPAC name is N-[(3R)-1-[5-carbamoyl-6-(4-methylsulfonylanilino)pyrazin-2-yl]piperidin-3-yl]-3-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide.

Molecular Properties

• Compound Name: N-[(3R)-1-[5-carbamoyl-6-(4-methylsulfonylanilino)pyrazin-2-yl]piperidin-3-yl]-3-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide
• PubChem CID: 175722049
• Molecular Formula: C42H48N10O8S
• Molecular Weight: 852.97 g/mol
• Exact Mass: 852.34
• IUPAC Name: N-[(3R)-1-[5-carbamoyl-6-(4-methylsulfonylanilino)pyrazin-2-yl]piperidin-3-yl]-3-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide
• SMILES: CS(=O)(=O)c1ccc(Nc2nc(N3CCC[C@@H](NC(=O)C4C5CN(CC6CCN(c7ccc8c(c7)C(=O)N(C7CCC(=O)NC7=O)C8=O)CC6)CC54)C3)cnc2C(N)=O)cc1
• InChI: InChI=1S/C42H48N10O8S/c1-61(59,60)27-7-4-24(5-8-27)45-38-36(37(43)54)44-18-33(47-38)51-14-2-3-25(20-51)46-40(56)35-30-21-49(22-31(30)35)19-23-12-15-50(16-13-23)26-6-9-28-29(17-26)42(58)52(41(28)57)32-10-11-34(53)48-39(32)55/h4-9,17-18,23,25,30-32,35H,2-3,10-16,19-22H2,1H3,(H2,43,54)(H,45,47)(H,46,56)(H,48,53,55)/t25-,30?,31?,32?,35?/m1/s1
• InChIKey: FBOUAVUZMOYHKU-VRZZBAKCSA-N
• XLogP: 1.30
• TPSA: 237.41 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	852.97
LogP ≤ 5	1.30
H-Bond Donors ≤ 5	4
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 N-[(3R)-1-[5-carbamoyl-6-(4-methylsulfonylanilino)pyrazin-2-yl]piperidin-3-yl]-3-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide?

The IUPAC name of N-[(3R)-1-[5-carbamoyl-6-(4-methylsulfonylanilino)pyrazin-2-yl]piperidin-3-yl]-3-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide (CID 175722049) is N-[(3R)-1-[5-carbamoyl-6-(4-methylsulfonylanilino)pyrazin-2-yl]piperidin-3-yl]-3-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide.

What is the SMILES notation for N-[(3R)-1-[5-carbamoyl-6-(4-methylsulfonylanilino)pyrazin-2-yl]piperidin-3-yl]-3-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide?

The canonical SMILES for N-[(3R)-1-[5-carbamoyl-6-(4-methylsulfonylanilino)pyrazin-2-yl]piperidin-3-yl]-3-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide is CS(=O)(=O)c1ccc(Nc2nc(N3CCC[C@@H](NC(=O)C4C5CN(CC6CCN(c7ccc8c(c7)C(=O)N(C7CCC(=O)NC7=O)C8=O)CC6)CC54)C3)cnc2C(N)=O)cc1.

What is the InChIKey of N-[(3R)-1-[5-carbamoyl-6-(4-methylsulfonylanilino)pyrazin-2-yl]piperidin-3-yl]-3-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide?

The InChIKey is FBOUAVUZMOYHKU-VRZZBAKCSA-N. The full InChI is InChI=1S/C42H48N10O8S/c1-61(59,60)27-7-4-24(5-8-27)45-38-36(37(43)54)44-18-33(47-38)51-14-2-3-25(20-51)46-40(56)35-30-21-49(22-31(30)35)19-23-12-15-50(16-13-23)26-6-9-28-29(17-26)42(58)52(41(28)57)32-10-11-34(53)48-39(32)55/h4-9,17-18,23,25,30-32,35H,2-3,10-16,19-22H2,1H3,(H2,43,54)(H,45,47)(H,46,56)(H,48,53,55)/t25-,30?,31?,32?,35?/m1/s1.

What are the key properties of N-[(3R)-1-[5-carbamoyl-6-(4-methylsulfonylanilino)pyrazin-2-yl]piperidin-3-yl]-3-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide?

N-[(3R)-1-[5-carbamoyl-6-(4-methylsulfonylanilino)pyrazin-2-yl]piperidin-3-yl]-3-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide has a molecular weight of 852.97 g/mol, XLogP of 1.30, 11 rotatable bonds, 4 hydrogen bond donors, and 14 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]-3-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide is sourced from PubChem (CID 175722049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).