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

C37H46N6O8S — CID 167437116

IUPACN-[4-[[2-[1-[3-[3-[[2-(2,6-dihydroxypiperidin-3-yl)-1,3-dihydroxy-1,3-dihydroisoindol-4-yl]amino]propoxy]phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide
SMILESCC(Cc1cccc(OCCCNc2cccc3c2C(O)N(C2CCC(O)NC2O)C3O)c1)c1ccccc1OCc1ccnc(NS(C)(=O)=O)n1
InChIInChI=1S/C37H46N6O8S/c1-23(27-10-3-4-13-31(27)51-22-25-16-18-39-37(40-25)42-52(2,48)49)20-24-8-5-9-26(21-24)50-19-7-17-38-29-12-6-11-28-33(29)36(47)43(35(28)46)30-14-15-32(44)41-34(30)45/h3-6,8-13,16,18,21,23,30,32,34-36,38,41,44-47H,7,14-15,17,19-20,22H2,1-2H3,(H,39,40,42)
InChIKeyKQHLZWPQSJFNND-UHFFFAOYSA-N
MW734.88 g/mol
LogP3.34
Rot. Bonds15

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

N-[4-[[2-[1-[3-[3-[[2-(2,6-dihydroxypiperidin-3-yl)-1,3-dihydroxy-1,3-dihydroisoindol-4-yl]amino]propoxy]phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide (PubChem CID 167437116) has the molecular formula C37H46N6O8S and a molecular weight of 734.88 g/mol. Its IUPAC name is N-[4-[[2-[1-[3-[3-[[2-(2,6-dihydroxypiperidin-3-yl)-1,3-dihydroxy-1,3-dihydroisoindol-4-yl]amino]propoxy]phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[[2-[1-[3-[3-[[2-(2,6-dihydroxypiperidin-3-yl)-1,3-dihydroxy-1,3-dihydroisoindol-4-yl]amino]propoxy]phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide
PubChem CID167437116
Molecular FormulaC37H46N6O8S
Molecular Weight734.88 g/mol
Exact Mass734.31
IUPAC NameN-[4-[[2-[1-[3-[3-[[2-(2,6-dihydroxypiperidin-3-yl)-1,3-dihydroxy-1,3-dihydroisoindol-4-yl]amino]propoxy]phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide
SMILESCC(Cc1cccc(OCCCNc2cccc3c2C(O)N(C2CCC(O)NC2O)C3O)c1)c1ccccc1OCc1ccnc(NS(C)(=O)=O)n1
InChIInChI=1S/C37H46N6O8S/c1-23(27-10-3-4-13-31(27)51-22-25-16-18-39-37(40-25)42-52(2,48)49)20-24-8-5-9-26(21-24)50-19-7-17-38-29-12-6-11-28-33(29)36(47)43(35(28)46)30-14-15-32(44)41-34(30)45/h3-6,8-13,16,18,21,23,30,32,34-36,38,41,44-47H,7,14-15,17,19-20,22H2,1-2H3,(H,39,40,42)
InChIKeyKQHLZWPQSJFNND-UHFFFAOYSA-N
XLogP3.34
TPSA198.63 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds15
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500734.88
LogP ≤ 53.34
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze N-[4-[[2-[1-[3-[3-[[2-(2,6-dihydroxypiperidin-3-yl)-1,3-dihydroxy-1,3-dihydroisoindol-4-yl]amino]propoxy]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-[[2-[1-[3-[3-[[2-(2,6-dihydroxypiperidin-3-yl)-1,3-dihydroxy-1,3-dihydroisoindol-4-yl]amino]propoxy]phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide?
The IUPAC name of N-[4-[[2-[1-[3-[3-[[2-(2,6-dihydroxypiperidin-3-yl)-1,3-dihydroxy-1,3-dihydroisoindol-4-yl]amino]propoxy]phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide (CID 167437116) is N-[4-[[2-[1-[3-[3-[[2-(2,6-dihydroxypiperidin-3-yl)-1,3-dihydroxy-1,3-dihydroisoindol-4-yl]amino]propoxy]phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide.
What is the SMILES notation for N-[4-[[2-[1-[3-[3-[[2-(2,6-dihydroxypiperidin-3-yl)-1,3-dihydroxy-1,3-dihydroisoindol-4-yl]amino]propoxy]phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide?
The canonical SMILES for N-[4-[[2-[1-[3-[3-[[2-(2,6-dihydroxypiperidin-3-yl)-1,3-dihydroxy-1,3-dihydroisoindol-4-yl]amino]propoxy]phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide is CC(Cc1cccc(OCCCNc2cccc3c2C(O)N(C2CCC(O)NC2O)C3O)c1)c1ccccc1OCc1ccnc(NS(C)(=O)=O)n1.
What is the InChIKey of N-[4-[[2-[1-[3-[3-[[2-(2,6-dihydroxypiperidin-3-yl)-1,3-dihydroxy-1,3-dihydroisoindol-4-yl]amino]propoxy]phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide?
The InChIKey is KQHLZWPQSJFNND-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H46N6O8S/c1-23(27-10-3-4-13-31(27)51-22-25-16-18-39-37(40-25)42-52(2,48)49)20-24-8-5-9-26(21-24)50-19-7-17-38-29-12-6-11-28-33(29)36(47)43(35(28)46)30-14-15-32(44)41-34(30)45/h3-6,8-13,16,18,21,23,30,32,34-36,38,41,44-47H,7,14-15,17,19-20,22H2,1-2H3,(H,39,40,42).
What are the key properties of N-[4-[[2-[1-[3-[3-[[2-(2,6-dihydroxypiperidin-3-yl)-1,3-dihydroxy-1,3-dihydroisoindol-4-yl]amino]propoxy]phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide?
N-[4-[[2-[1-[3-[3-[[2-(2,6-dihydroxypiperidin-3-yl)-1,3-dihydroxy-1,3-dihydroisoindol-4-yl]amino]propoxy]phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide has a molecular weight of 734.88 g/mol, XLogP of 3.34, 15 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[2-[1-[3-[3-[[2-(2,6-dihydroxypiperidin-3-yl)-1,3-dihydroxy-1,3-dihydroisoindol-4-yl]amino]propoxy]phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide is sourced from PubChem (CID 167437116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).