N-[4-[[4-[2-[4-[1-[2-(2,6-dihydroxypiperidin-3-yl)-1,3-dihydroxy-1,3-dihydroisoindol-5-yl]piperidin-4-yl]oxyphenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide

C39H48N6O8S — CID 167437073

IUPACN-[4-[[4-[2-[4-[1-[2-(2,6-dihydroxypiperidin-3-yl)-1,3-dihydroxy-1,3-dihydroisoindol-5-yl]piperidin-4-yl]oxyphenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide
SMILESCC(C)(c1ccc(OCc2ccnc(NS(C)(=O)=O)n2)cc1)c1ccc(OC2CCN(c3ccc4c(c3)C(O)N(C3CCC(O)NC3O)C4O)CC2)cc1
InChIInChI=1S/C39H48N6O8S/c1-39(2,24-4-9-28(10-5-24)52-23-26-16-19-40-38(41-26)43-54(3,50)51)25-6-11-29(12-7-25)53-30-17-20-44(21-18-30)27-8-13-31-32(22-27)37(49)45(36(31)48)33-14-15-34(46)42-35(33)47/h4-13,16,19,22,30,33-37,42,46-49H,14-15,17-18,20-21,23H2,1-3H3,(H,40,41,43)
InChIKeyPQHDOAKGEPHBLF-UHFFFAOYSA-N
MW760.91 g/mol
LogP3.49
Rot. Bonds11

About N-[4-[[4-[2-[4-[1-[2-(2,6-dihydroxypiperidin-3-yl)-1,3-dihydroxy-1,3-dihydroisoindol-5-yl]piperidin-4-yl]oxyphenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide

N-[4-[[4-[2-[4-[1-[2-(2,6-dihydroxypiperidin-3-yl)-1,3-dihydroxy-1,3-dihydroisoindol-5-yl]piperidin-4-yl]oxyphenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide (PubChem CID 167437073) has the molecular formula C39H48N6O8S and a molecular weight of 760.91 g/mol. Its IUPAC name is N-[4-[[4-[2-[4-[1-[2-(2,6-dihydroxypiperidin-3-yl)-1,3-dihydroxy-1,3-dihydroisoindol-5-yl]piperidin-4-yl]oxyphenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[[4-[2-[4-[1-[2-(2,6-dihydroxypiperidin-3-yl)-1,3-dihydroxy-1,3-dihydroisoindol-5-yl]piperidin-4-yl]oxyphenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide
PubChem CID167437073
Molecular FormulaC39H48N6O8S
Molecular Weight760.91 g/mol
Exact Mass760.33
IUPAC NameN-[4-[[4-[2-[4-[1-[2-(2,6-dihydroxypiperidin-3-yl)-1,3-dihydroxy-1,3-dihydroisoindol-5-yl]piperidin-4-yl]oxyphenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide
SMILESCC(C)(c1ccc(OCc2ccnc(NS(C)(=O)=O)n2)cc1)c1ccc(OC2CCN(c3ccc4c(c3)C(O)N(C3CCC(O)NC3O)C4O)CC2)cc1
InChIInChI=1S/C39H48N6O8S/c1-39(2,24-4-9-28(10-5-24)52-23-26-16-19-40-38(41-26)43-54(3,50)51)25-6-11-29(12-7-25)53-30-17-20-44(21-18-30)27-8-13-31-32(22-27)37(49)45(36(31)48)33-14-15-34(46)42-35(33)47/h4-13,16,19,22,30,33-37,42,46-49H,14-15,17-18,20-21,23H2,1-3H3,(H,40,41,43)
InChIKeyPQHDOAKGEPHBLF-UHFFFAOYSA-N
XLogP3.49
TPSA189.84 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500760.91
LogP ≤ 53.49
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze N-[4-[[4-[2-[4-[1-[2-(2,6-dihydroxypiperidin-3-yl)-1,3-dihydroxy-1,3-dihydroisoindol-5-yl]piperidin-4-yl]oxyphenyl]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-[1-[2-(2,6-dihydroxypiperidin-3-yl)-1,3-dihydroxy-1,3-dihydroisoindol-5-yl]piperidin-4-yl]oxyphenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide?
The IUPAC name of N-[4-[[4-[2-[4-[1-[2-(2,6-dihydroxypiperidin-3-yl)-1,3-dihydroxy-1,3-dihydroisoindol-5-yl]piperidin-4-yl]oxyphenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide (CID 167437073) is N-[4-[[4-[2-[4-[1-[2-(2,6-dihydroxypiperidin-3-yl)-1,3-dihydroxy-1,3-dihydroisoindol-5-yl]piperidin-4-yl]oxyphenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide.
What is the SMILES notation for N-[4-[[4-[2-[4-[1-[2-(2,6-dihydroxypiperidin-3-yl)-1,3-dihydroxy-1,3-dihydroisoindol-5-yl]piperidin-4-yl]oxyphenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide?
The canonical SMILES for N-[4-[[4-[2-[4-[1-[2-(2,6-dihydroxypiperidin-3-yl)-1,3-dihydroxy-1,3-dihydroisoindol-5-yl]piperidin-4-yl]oxyphenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide is CC(C)(c1ccc(OCc2ccnc(NS(C)(=O)=O)n2)cc1)c1ccc(OC2CCN(c3ccc4c(c3)C(O)N(C3CCC(O)NC3O)C4O)CC2)cc1.
What is the InChIKey of N-[4-[[4-[2-[4-[1-[2-(2,6-dihydroxypiperidin-3-yl)-1,3-dihydroxy-1,3-dihydroisoindol-5-yl]piperidin-4-yl]oxyphenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide?
The InChIKey is PQHDOAKGEPHBLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H48N6O8S/c1-39(2,24-4-9-28(10-5-24)52-23-26-16-19-40-38(41-26)43-54(3,50)51)25-6-11-29(12-7-25)53-30-17-20-44(21-18-30)27-8-13-31-32(22-27)37(49)45(36(31)48)33-14-15-34(46)42-35(33)47/h4-13,16,19,22,30,33-37,42,46-49H,14-15,17-18,20-21,23H2,1-3H3,(H,40,41,43).
What are the key properties of N-[4-[[4-[2-[4-[1-[2-(2,6-dihydroxypiperidin-3-yl)-1,3-dihydroxy-1,3-dihydroisoindol-5-yl]piperidin-4-yl]oxyphenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide?
N-[4-[[4-[2-[4-[1-[2-(2,6-dihydroxypiperidin-3-yl)-1,3-dihydroxy-1,3-dihydroisoindol-5-yl]piperidin-4-yl]oxyphenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide has a molecular weight of 760.91 g/mol, XLogP of 3.49, 11 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-[2-[4-[1-[2-(2,6-dihydroxypiperidin-3-yl)-1,3-dihydroxy-1,3-dihydroisoindol-5-yl]piperidin-4-yl]oxyphenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide is sourced from PubChem (CID 167437073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).