N-[4-[[4-[2-[4-[7-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dihydroxy-1,3-dihydroisoindol-5-yl]piperazin-1-yl]ethoxy]heptoxy]phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide

C47H61N7O9S — CID 167437113

IUPACN-[4-[[4-[2-[4-[7-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dihydroxy-1,3-dihydroisoindol-5-yl]piperazin-1-yl]ethoxy]heptoxy]phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide
SMILESCC(C)(c1ccc(OCCCCCCCOCCN2CCN(c3ccc4c(c3)C(O)N(C3CCC(=O)NC3=O)C4O)CC2)cc1)c1ccc(OCc2ccnc(NS(C)(=O)=O)n2)cc1
InChIInChI=1S/C47H61N7O9S/c1-47(2,34-11-16-38(17-12-34)63-32-35-21-22-48-46(49-35)51-64(3,59)60)33-9-14-37(15-10-33)62-29-8-6-4-5-7-28-61-30-27-52-23-25-53(26-24-52)36-13-18-39-40(31-36)45(58)54(44(39)57)41-19-20-42(55)50-43(41)56/h9-18,21-22,31,41,44-45,57-58H,4-8,19-20,23-30,32H2,1-3H3,(H,48,49,51)(H,50,55,56)
InChIKeyJQNJXSBIYXRSHQ-UHFFFAOYSA-N
MW900.11 g/mol
LogP5.02
Rot. Bonds21

About N-[4-[[4-[2-[4-[7-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dihydroxy-1,3-dihydroisoindol-5-yl]piperazin-1-yl]ethoxy]heptoxy]phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide

N-[4-[[4-[2-[4-[7-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dihydroxy-1,3-dihydroisoindol-5-yl]piperazin-1-yl]ethoxy]heptoxy]phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide (PubChem CID 167437113) has the molecular formula C47H61N7O9S and a molecular weight of 900.11 g/mol. Its IUPAC name is N-[4-[[4-[2-[4-[7-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dihydroxy-1,3-dihydroisoindol-5-yl]piperazin-1-yl]ethoxy]heptoxy]phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[[4-[2-[4-[7-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dihydroxy-1,3-dihydroisoindol-5-yl]piperazin-1-yl]ethoxy]heptoxy]phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide
PubChem CID167437113
Molecular FormulaC47H61N7O9S
Molecular Weight900.11 g/mol
Exact Mass899.43
IUPAC NameN-[4-[[4-[2-[4-[7-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dihydroxy-1,3-dihydroisoindol-5-yl]piperazin-1-yl]ethoxy]heptoxy]phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide
SMILESCC(C)(c1ccc(OCCCCCCCOCCN2CCN(c3ccc4c(c3)C(O)N(C3CCC(=O)NC3=O)C4O)CC2)cc1)c1ccc(OCc2ccnc(NS(C)(=O)=O)n2)cc1
InChIInChI=1S/C47H61N7O9S/c1-47(2,34-11-16-38(17-12-34)63-32-35-21-22-48-46(49-35)51-64(3,59)60)33-9-14-37(15-10-33)62-29-8-6-4-5-7-28-61-30-27-52-23-25-53(26-24-52)36-13-18-39-40(31-36)45(58)54(44(39)57)41-19-20-42(55)50-43(41)56/h9-18,21-22,31,41,44-45,57-58H,4-8,19-20,23-30,32H2,1-3H3,(H,48,49,51)(H,50,55,56)
InChIKeyJQNJXSBIYXRSHQ-UHFFFAOYSA-N
XLogP5.02
TPSA195.99 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds21
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500900.11
LogP ≤ 55.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze N-[4-[[4-[2-[4-[7-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dihydroxy-1,3-dihydroisoindol-5-yl]piperazin-1-yl]ethoxy]heptoxy]phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-[2-[4-[7-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dihydroxy-1,3-dihydroisoindol-5-yl]piperazin-1-yl]ethoxy]heptoxy]phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide?
The IUPAC name of N-[4-[[4-[2-[4-[7-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dihydroxy-1,3-dihydroisoindol-5-yl]piperazin-1-yl]ethoxy]heptoxy]phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide (CID 167437113) is N-[4-[[4-[2-[4-[7-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dihydroxy-1,3-dihydroisoindol-5-yl]piperazin-1-yl]ethoxy]heptoxy]phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide.
What is the SMILES notation for N-[4-[[4-[2-[4-[7-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dihydroxy-1,3-dihydroisoindol-5-yl]piperazin-1-yl]ethoxy]heptoxy]phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide?
The canonical SMILES for N-[4-[[4-[2-[4-[7-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dihydroxy-1,3-dihydroisoindol-5-yl]piperazin-1-yl]ethoxy]heptoxy]phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide is CC(C)(c1ccc(OCCCCCCCOCCN2CCN(c3ccc4c(c3)C(O)N(C3CCC(=O)NC3=O)C4O)CC2)cc1)c1ccc(OCc2ccnc(NS(C)(=O)=O)n2)cc1.
What is the InChIKey of N-[4-[[4-[2-[4-[7-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dihydroxy-1,3-dihydroisoindol-5-yl]piperazin-1-yl]ethoxy]heptoxy]phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide?
The InChIKey is JQNJXSBIYXRSHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H61N7O9S/c1-47(2,34-11-16-38(17-12-34)63-32-35-21-22-48-46(49-35)51-64(3,59)60)33-9-14-37(15-10-33)62-29-8-6-4-5-7-28-61-30-27-52-23-25-53(26-24-52)36-13-18-39-40(31-36)45(58)54(44(39)57)41-19-20-42(55)50-43(41)56/h9-18,21-22,31,41,44-45,57-58H,4-8,19-20,23-30,32H2,1-3H3,(H,48,49,51)(H,50,55,56).
What are the key properties of N-[4-[[4-[2-[4-[7-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dihydroxy-1,3-dihydroisoindol-5-yl]piperazin-1-yl]ethoxy]heptoxy]phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide?
N-[4-[[4-[2-[4-[7-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dihydroxy-1,3-dihydroisoindol-5-yl]piperazin-1-yl]ethoxy]heptoxy]phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide has a molecular weight of 900.11 g/mol, XLogP of 5.02, 21 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-[2-[4-[7-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dihydroxy-1,3-dihydroisoindol-5-yl]piperazin-1-yl]ethoxy]heptoxy]phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide is sourced from PubChem (CID 167437113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).