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

C45H51N9O6S — CID 174298944

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

N-(2,6-dioxopiperidin-3-yl)-2-formyl-5-[3-[[2-[3-[[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]amino]sulfanylphenyl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]-3-methylpyrrolidin-1-yl]-N-methylbenzamide (PubChem CID 174298944) has the molecular formula C45H51N9O6S and a molecular weight of 846.03 g/mol. Its IUPAC name is N-(2,6-dioxopiperidin-3-yl)-2-formyl-5-[3-[[2-[3-[[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]amino]sulfanylphenyl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]-3-methylpyrrolidin-1-yl]-N-methylbenzamide.

Molecular Properties

• Compound Name: N-(2,6-dioxopiperidin-3-yl)-2-formyl-5-[3-[[2-[3-[[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]amino]sulfanylphenyl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]-3-methylpyrrolidin-1-yl]-N-methylbenzamide
• PubChem CID: 174298944
• Molecular Formula: C45H51N9O6S
• Molecular Weight: 846.03 g/mol
• Exact Mass: 845.37
• IUPAC Name: N-(2,6-dioxopiperidin-3-yl)-2-formyl-5-[3-[[2-[3-[[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]amino]sulfanylphenyl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]-3-methylpyrrolidin-1-yl]-N-methylbenzamide
• SMILES: COc1cc(Cn2cccn2)cc2onc(NSc3cccc(N4CC5(CCN(CC6(C)CCN(c7ccc(C=O)c(C(=O)N(C)C8CCC(=O)NC8=O)c7)C6)CC5)C4)c3)c12
• InChI: InChI=1S/C45H51N9O6S/c1-44(12-19-52(27-44)33-9-8-31(25-55)35(23-33)43(58)50(2)36-10-11-39(56)47-42(36)57)26-51-17-13-45(14-18-51)28-53(29-45)32-6-4-7-34(22-32)61-49-41-40-37(59-3)20-30(21-38(40)60-48-41)24-54-16-5-15-46-54/h4-9,15-16,20-23,25,36H,10-14,17-19,24,26-29H2,1-3H3,(H,48,49)(H,47,56,57)
• InChIKey: FAEMWNZHTGFYKY-UHFFFAOYSA-N
• XLogP: 5.71
• TPSA: 158.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	846.03
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', '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 N-(2,6-dioxopiperidin-3-yl)-2-formyl-5-[3-[[2-[3-[[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]amino]sulfanylphenyl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]-3-methylpyrrolidin-1-yl]-N-methylbenzamide?

The IUPAC name of N-(2,6-dioxopiperidin-3-yl)-2-formyl-5-[3-[[2-[3-[[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]amino]sulfanylphenyl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]-3-methylpyrrolidin-1-yl]-N-methylbenzamide (CID 174298944) is N-(2,6-dioxopiperidin-3-yl)-2-formyl-5-[3-[[2-[3-[[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]amino]sulfanylphenyl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]-3-methylpyrrolidin-1-yl]-N-methylbenzamide.

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

The canonical SMILES for N-(2,6-dioxopiperidin-3-yl)-2-formyl-5-[3-[[2-[3-[[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]amino]sulfanylphenyl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]-3-methylpyrrolidin-1-yl]-N-methylbenzamide is COc1cc(Cn2cccn2)cc2onc(NSc3cccc(N4CC5(CCN(CC6(C)CCN(c7ccc(C=O)c(C(=O)N(C)C8CCC(=O)NC8=O)c7)C6)CC5)C4)c3)c12.

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

The InChIKey is FAEMWNZHTGFYKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H51N9O6S/c1-44(12-19-52(27-44)33-9-8-31(25-55)35(23-33)43(58)50(2)36-10-11-39(56)47-42(36)57)26-51-17-13-45(14-18-51)28-53(29-45)32-6-4-7-34(22-32)61-49-41-40-37(59-3)20-30(21-38(40)60-48-41)24-54-16-5-15-46-54/h4-9,15-16,20-23,25,36H,10-14,17-19,24,26-29H2,1-3H3,(H,48,49)(H,47,56,57).

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

N-(2,6-dioxopiperidin-3-yl)-2-formyl-5-[3-[[2-[3-[[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]amino]sulfanylphenyl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]-3-methylpyrrolidin-1-yl]-N-methylbenzamide has a molecular weight of 846.03 g/mol, XLogP of 5.71, 13 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,6-dioxopiperidin-3-yl)-2-formyl-5-[3-[[2-[3-[[4-methoxy-6-(pyrazol-1-ylmethyl)-1,2-benzoxazol-3-yl]amino]sulfanylphenyl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]-3-methylpyrrolidin-1-yl]-N-methylbenzamide is sourced from PubChem (CID 174298944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).