3-[7-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-3-methylpyrrolidin-3-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide

C44H47N9O8S — CID 170545827

About 3-[7-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-3-methylpyrrolidin-3-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide

3-[7-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-3-methylpyrrolidin-3-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide (PubChem CID 170545827) has the molecular formula C44H47N9O8S and a molecular weight of 861.98 g/mol. Its IUPAC name is 3-[7-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-3-methylpyrrolidin-3-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide.

Molecular Properties

• Compound Name: 3-[7-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-3-methylpyrrolidin-3-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide
• PubChem CID: 170545827
• Molecular Formula: C44H47N9O8S
• Molecular Weight: 861.98 g/mol
• Exact Mass: 861.33
• IUPAC Name: 3-[7-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-3-methylpyrrolidin-3-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide
• SMILES: COc1cc(Cn2cccn2)cc2onc(NS(=O)(=O)c3cccc(N4CC5(CCN(CC6(C)CCN(c7ccc8c(c7)C(=O)N(C7CCC(=O)NC7=O)C8=O)C6)CC5)C4)c3)c12
• InChI: InChI=1S/C44H47N9O8S/c1-43(11-18-50(25-43)30-7-8-32-33(22-30)42(57)53(41(32)56)34-9-10-37(54)46-40(34)55)24-49-16-12-44(13-17-49)26-51(27-44)29-5-3-6-31(21-29)62(58,59)48-39-38-35(60-2)19-28(20-36(38)61-47-39)23-52-15-4-14-45-52/h3-8,14-15,19-22,34H,9-13,16-18,23-27H2,1-2H3,(H,47,48)(H,46,54,55)
• InChIKey: HVGBSLFZEGYMMB-UHFFFAOYSA-N
• XLogP: 4.10
• TPSA: 192.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	861.98
LogP ≤ 5	4.10
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-[7-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-3-methylpyrrolidin-3-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide?

The IUPAC name of 3-[7-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-3-methylpyrrolidin-3-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide (CID 170545827) is 3-[7-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-3-methylpyrrolidin-3-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide.

What is the SMILES notation for 3-[7-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-3-methylpyrrolidin-3-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide?

The canonical SMILES for 3-[7-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-3-methylpyrrolidin-3-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide is COc1cc(Cn2cccn2)cc2onc(NS(=O)(=O)c3cccc(N4CC5(CCN(CC6(C)CCN(c7ccc8c(c7)C(=O)N(C7CCC(=O)NC7=O)C8=O)C6)CC5)C4)c3)c12.

What is the InChIKey of 3-[7-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-3-methylpyrrolidin-3-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide?

The InChIKey is HVGBSLFZEGYMMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H47N9O8S/c1-43(11-18-50(25-43)30-7-8-32-33(22-30)42(57)53(41(32)56)34-9-10-37(54)46-40(34)55)24-49-16-12-44(13-17-49)26-51(27-44)29-5-3-6-31(21-29)62(58,59)48-39-38-35(60-2)19-28(20-36(38)61-47-39)23-52-15-4-14-45-52/h3-8,14-15,19-22,34H,9-13,16-18,23-27H2,1-2H3,(H,47,48)(H,46,54,55).

What are the key properties of 3-[7-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-3-methylpyrrolidin-3-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide?

3-[7-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-3-methylpyrrolidin-3-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide has a molecular weight of 861.98 g/mol, XLogP of 4.10, 11 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-3-methylpyrrolidin-3-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-N-[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]benzenesulfonamide is sourced from PubChem (CID 170545827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).