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

C38H48N6O8S — CID 167437162

IUPACN-[4-[[4-[2-[4-[4-[[2-(2,6-dihydroxypiperidin-3-yl)-1,3-dihydroxy-1,3-dihydroisoindol-4-yl]amino]butoxy]phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide
SMILESCC(C)(c1ccc(OCCCCNc2cccc3c2C(O)N(C2CCC(O)NC2O)C3O)cc1)c1ccc(OCc2ccnc(NS(C)(=O)=O)n2)cc1
InChIInChI=1S/C38H48N6O8S/c1-38(2,25-11-15-28(16-12-25)52-23-26-19-21-40-37(41-26)43-53(3,49)50)24-9-13-27(14-10-24)51-22-5-4-20-39-30-8-6-7-29-33(30)36(48)44(35(29)47)31-17-18-32(45)42-34(31)46/h6-16,19,21,31-32,34-36,39,42,45-48H,4-5,17-18,20,22-23H2,1-3H3,(H,40,41,43)
InChIKeyRELJXKFZNSQZMX-UHFFFAOYSA-N
MW748.90 g/mol
LogP3.71
Rot. Bonds15

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

N-[4-[[4-[2-[4-[4-[[2-(2,6-dihydroxypiperidin-3-yl)-1,3-dihydroxy-1,3-dihydroisoindol-4-yl]amino]butoxy]phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide (PubChem CID 167437162) has the molecular formula C38H48N6O8S and a molecular weight of 748.90 g/mol. Its IUPAC name is N-[4-[[4-[2-[4-[4-[[2-(2,6-dihydroxypiperidin-3-yl)-1,3-dihydroxy-1,3-dihydroisoindol-4-yl]amino]butoxy]phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[[4-[2-[4-[4-[[2-(2,6-dihydroxypiperidin-3-yl)-1,3-dihydroxy-1,3-dihydroisoindol-4-yl]amino]butoxy]phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide
PubChem CID167437162
Molecular FormulaC38H48N6O8S
Molecular Weight748.90 g/mol
Exact Mass748.33
IUPAC NameN-[4-[[4-[2-[4-[4-[[2-(2,6-dihydroxypiperidin-3-yl)-1,3-dihydroxy-1,3-dihydroisoindol-4-yl]amino]butoxy]phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide
SMILESCC(C)(c1ccc(OCCCCNc2cccc3c2C(O)N(C2CCC(O)NC2O)C3O)cc1)c1ccc(OCc2ccnc(NS(C)(=O)=O)n2)cc1
InChIInChI=1S/C38H48N6O8S/c1-38(2,25-11-15-28(16-12-25)52-23-26-19-21-40-37(41-26)43-53(3,49)50)24-9-13-27(14-10-24)51-22-5-4-20-39-30-8-6-7-29-33(30)36(48)44(35(29)47)31-17-18-32(45)42-34(31)46/h6-16,19,21,31-32,34-36,39,42,45-48H,4-5,17-18,20,22-23H2,1-3H3,(H,40,41,43)
InChIKeyRELJXKFZNSQZMX-UHFFFAOYSA-N
XLogP3.71
TPSA198.63 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds15
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500748.90
LogP ≤ 53.71
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze N-[4-[[4-[2-[4-[4-[[2-(2,6-dihydroxypiperidin-3-yl)-1,3-dihydroxy-1,3-dihydroisoindol-4-yl]amino]butoxy]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-[4-[[2-(2,6-dihydroxypiperidin-3-yl)-1,3-dihydroxy-1,3-dihydroisoindol-4-yl]amino]butoxy]phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide?
The IUPAC name of N-[4-[[4-[2-[4-[4-[[2-(2,6-dihydroxypiperidin-3-yl)-1,3-dihydroxy-1,3-dihydroisoindol-4-yl]amino]butoxy]phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide (CID 167437162) is N-[4-[[4-[2-[4-[4-[[2-(2,6-dihydroxypiperidin-3-yl)-1,3-dihydroxy-1,3-dihydroisoindol-4-yl]amino]butoxy]phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide.
What is the SMILES notation for N-[4-[[4-[2-[4-[4-[[2-(2,6-dihydroxypiperidin-3-yl)-1,3-dihydroxy-1,3-dihydroisoindol-4-yl]amino]butoxy]phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide?
The canonical SMILES for N-[4-[[4-[2-[4-[4-[[2-(2,6-dihydroxypiperidin-3-yl)-1,3-dihydroxy-1,3-dihydroisoindol-4-yl]amino]butoxy]phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide is CC(C)(c1ccc(OCCCCNc2cccc3c2C(O)N(C2CCC(O)NC2O)C3O)cc1)c1ccc(OCc2ccnc(NS(C)(=O)=O)n2)cc1.
What is the InChIKey of N-[4-[[4-[2-[4-[4-[[2-(2,6-dihydroxypiperidin-3-yl)-1,3-dihydroxy-1,3-dihydroisoindol-4-yl]amino]butoxy]phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide?
The InChIKey is RELJXKFZNSQZMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H48N6O8S/c1-38(2,25-11-15-28(16-12-25)52-23-26-19-21-40-37(41-26)43-53(3,49)50)24-9-13-27(14-10-24)51-22-5-4-20-39-30-8-6-7-29-33(30)36(48)44(35(29)47)31-17-18-32(45)42-34(31)46/h6-16,19,21,31-32,34-36,39,42,45-48H,4-5,17-18,20,22-23H2,1-3H3,(H,40,41,43).
What are the key properties of N-[4-[[4-[2-[4-[4-[[2-(2,6-dihydroxypiperidin-3-yl)-1,3-dihydroxy-1,3-dihydroisoindol-4-yl]amino]butoxy]phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide?
N-[4-[[4-[2-[4-[4-[[2-(2,6-dihydroxypiperidin-3-yl)-1,3-dihydroxy-1,3-dihydroisoindol-4-yl]amino]butoxy]phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide has a molecular weight of 748.90 g/mol, XLogP of 3.71, 15 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-[2-[4-[4-[[2-(2,6-dihydroxypiperidin-3-yl)-1,3-dihydroxy-1,3-dihydroisoindol-4-yl]amino]butoxy]phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide is sourced from PubChem (CID 167437162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).