N-[2-[[4-[2-[4-[8-[4-[[2-(2,6-dihydroxypiperidin-3-yl)-1,3-dihydroxy-1,3-dihydroisoindol-5-yl]amino]butoxy]octoxy]phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-4-yl]methanesulfonamide

C46H64N6O9S — CID 167437194

IUPACN-[2-[[4-[2-[4-[8-[4-[[2-(2,6-dihydroxypiperidin-3-yl)-1,3-dihydroxy-1,3-dihydroisoindol-5-yl]amino]butoxy]octoxy]phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-4-yl]methanesulfonamide
SMILESCC(C)(c1ccc(OCCCCCCCCOCCCCNc2ccc3c(c2)C(O)N(C2CCC(O)NC2O)C3O)cc1)c1ccc(OCc2nccc(NS(C)(=O)=O)n2)cc1
InChIInChI=1S/C46H64N6O9S/c1-46(2,33-14-19-36(20-15-33)61-31-41-48-26-24-40(49-41)51-62(3,57)58)32-12-17-35(18-13-32)60-29-10-7-5-4-6-9-27-59-28-11-8-25-47-34-16-21-37-38(30-34)45(56)52(44(37)55)39-22-23-42(53)50-43(39)54/h12-21,24,26,30,39,42-45,47,50,53-56H,4-11,22-23,25,27-29,31H2,1-3H3,(H,48,49,51)
InChIKeyIXYXNEXZQITFKE-UHFFFAOYSA-N
MW877.12 g/mol
LogP6.07
Rot. Bonds24

About N-[2-[[4-[2-[4-[8-[4-[[2-(2,6-dihydroxypiperidin-3-yl)-1,3-dihydroxy-1,3-dihydroisoindol-5-yl]amino]butoxy]octoxy]phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-4-yl]methanesulfonamide

N-[2-[[4-[2-[4-[8-[4-[[2-(2,6-dihydroxypiperidin-3-yl)-1,3-dihydroxy-1,3-dihydroisoindol-5-yl]amino]butoxy]octoxy]phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-4-yl]methanesulfonamide (PubChem CID 167437194) has the molecular formula C46H64N6O9S and a molecular weight of 877.12 g/mol. Its IUPAC name is N-[2-[[4-[2-[4-[8-[4-[[2-(2,6-dihydroxypiperidin-3-yl)-1,3-dihydroxy-1,3-dihydroisoindol-5-yl]amino]butoxy]octoxy]phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-4-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-[[4-[2-[4-[8-[4-[[2-(2,6-dihydroxypiperidin-3-yl)-1,3-dihydroxy-1,3-dihydroisoindol-5-yl]amino]butoxy]octoxy]phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-4-yl]methanesulfonamide
PubChem CID167437194
Molecular FormulaC46H64N6O9S
Molecular Weight877.12 g/mol
Exact Mass876.45
IUPAC NameN-[2-[[4-[2-[4-[8-[4-[[2-(2,6-dihydroxypiperidin-3-yl)-1,3-dihydroxy-1,3-dihydroisoindol-5-yl]amino]butoxy]octoxy]phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-4-yl]methanesulfonamide
SMILESCC(C)(c1ccc(OCCCCCCCCOCCCCNc2ccc3c(c2)C(O)N(C2CCC(O)NC2O)C3O)cc1)c1ccc(OCc2nccc(NS(C)(=O)=O)n2)cc1
InChIInChI=1S/C46H64N6O9S/c1-46(2,33-14-19-36(20-15-33)61-31-41-48-26-24-40(49-41)51-62(3,57)58)32-12-17-35(18-13-32)60-29-10-7-5-4-6-9-27-59-28-11-8-25-47-34-16-21-37-38(30-34)45(56)52(44(37)55)39-22-23-42(53)50-43(39)54/h12-21,24,26,30,39,42-45,47,50,53-56H,4-11,22-23,25,27-29,31H2,1-3H3,(H,48,49,51)
InChIKeyIXYXNEXZQITFKE-UHFFFAOYSA-N
XLogP6.07
TPSA207.86 Ų
H-Bond Donors7
H-Bond Acceptors14
Rotatable Bonds24
Heavy Atoms62
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500877.12
LogP ≤ 56.07
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[2-[[4-[2-[4-[8-[4-[[2-(2,6-dihydroxypiperidin-3-yl)-1,3-dihydroxy-1,3-dihydroisoindol-5-yl]amino]butoxy]octoxy]phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-4-yl]methanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[4-[2-[4-[8-[4-[[2-(2,6-dihydroxypiperidin-3-yl)-1,3-dihydroxy-1,3-dihydroisoindol-5-yl]amino]butoxy]octoxy]phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-4-yl]methanesulfonamide?
The IUPAC name of N-[2-[[4-[2-[4-[8-[4-[[2-(2,6-dihydroxypiperidin-3-yl)-1,3-dihydroxy-1,3-dihydroisoindol-5-yl]amino]butoxy]octoxy]phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-4-yl]methanesulfonamide (CID 167437194) is N-[2-[[4-[2-[4-[8-[4-[[2-(2,6-dihydroxypiperidin-3-yl)-1,3-dihydroxy-1,3-dihydroisoindol-5-yl]amino]butoxy]octoxy]phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-4-yl]methanesulfonamide.
What is the SMILES notation for N-[2-[[4-[2-[4-[8-[4-[[2-(2,6-dihydroxypiperidin-3-yl)-1,3-dihydroxy-1,3-dihydroisoindol-5-yl]amino]butoxy]octoxy]phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-4-yl]methanesulfonamide?
The canonical SMILES for N-[2-[[4-[2-[4-[8-[4-[[2-(2,6-dihydroxypiperidin-3-yl)-1,3-dihydroxy-1,3-dihydroisoindol-5-yl]amino]butoxy]octoxy]phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-4-yl]methanesulfonamide is CC(C)(c1ccc(OCCCCCCCCOCCCCNc2ccc3c(c2)C(O)N(C2CCC(O)NC2O)C3O)cc1)c1ccc(OCc2nccc(NS(C)(=O)=O)n2)cc1.
What is the InChIKey of N-[2-[[4-[2-[4-[8-[4-[[2-(2,6-dihydroxypiperidin-3-yl)-1,3-dihydroxy-1,3-dihydroisoindol-5-yl]amino]butoxy]octoxy]phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-4-yl]methanesulfonamide?
The InChIKey is IXYXNEXZQITFKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H64N6O9S/c1-46(2,33-14-19-36(20-15-33)61-31-41-48-26-24-40(49-41)51-62(3,57)58)32-12-17-35(18-13-32)60-29-10-7-5-4-6-9-27-59-28-11-8-25-47-34-16-21-37-38(30-34)45(56)52(44(37)55)39-22-23-42(53)50-43(39)54/h12-21,24,26,30,39,42-45,47,50,53-56H,4-11,22-23,25,27-29,31H2,1-3H3,(H,48,49,51).
What are the key properties of N-[2-[[4-[2-[4-[8-[4-[[2-(2,6-dihydroxypiperidin-3-yl)-1,3-dihydroxy-1,3-dihydroisoindol-5-yl]amino]butoxy]octoxy]phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-4-yl]methanesulfonamide?
N-[2-[[4-[2-[4-[8-[4-[[2-(2,6-dihydroxypiperidin-3-yl)-1,3-dihydroxy-1,3-dihydroisoindol-5-yl]amino]butoxy]octoxy]phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-4-yl]methanesulfonamide has a molecular weight of 877.12 g/mol, XLogP of 6.07, 24 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[4-[2-[4-[8-[4-[[2-(2,6-dihydroxypiperidin-3-yl)-1,3-dihydroxy-1,3-dihydroisoindol-5-yl]amino]butoxy]octoxy]phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-4-yl]methanesulfonamide is sourced from PubChem (CID 167437194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).