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

C37H46N6O8S — CID 167437148

IUPACN-[4-[[4-[2-[4-[3-[[2-(2,6-dihydroxypiperidin-3-yl)-1,3-dihydroxy-1,3-dihydroisoindol-5-yl]amino]propoxy]phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide
SMILESCC(C)(c1ccc(OCCCNc2ccc3c(c2)C(O)N(C2CCC(O)NC2O)C3O)cc1)c1ccc(OCc2ccnc(NS(C)(=O)=O)n2)cc1
InChIInChI=1S/C37H46N6O8S/c1-37(2,24-7-12-28(13-8-24)51-22-26-17-19-39-36(40-26)42-52(3,48)49)23-5-10-27(11-6-23)50-20-4-18-38-25-9-14-29-30(21-25)35(47)43(34(29)46)31-15-16-32(44)41-33(31)45/h5-14,17,19,21,31-35,38,41,44-47H,4,15-16,18,20,22H2,1-3H3,(H,39,40,42)
InChIKeySOBKZCBVOZKHAH-UHFFFAOYSA-N
MW734.88 g/mol
LogP3.32
Rot. Bonds14

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

N-[4-[[4-[2-[4-[3-[[2-(2,6-dihydroxypiperidin-3-yl)-1,3-dihydroxy-1,3-dihydroisoindol-5-yl]amino]propoxy]phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide (PubChem CID 167437148) has the molecular formula C37H46N6O8S and a molecular weight of 734.88 g/mol. Its IUPAC name is N-[4-[[4-[2-[4-[3-[[2-(2,6-dihydroxypiperidin-3-yl)-1,3-dihydroxy-1,3-dihydroisoindol-5-yl]amino]propoxy]phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[[4-[2-[4-[3-[[2-(2,6-dihydroxypiperidin-3-yl)-1,3-dihydroxy-1,3-dihydroisoindol-5-yl]amino]propoxy]phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide
PubChem CID167437148
Molecular FormulaC37H46N6O8S
Molecular Weight734.88 g/mol
Exact Mass734.31
IUPAC NameN-[4-[[4-[2-[4-[3-[[2-(2,6-dihydroxypiperidin-3-yl)-1,3-dihydroxy-1,3-dihydroisoindol-5-yl]amino]propoxy]phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide
SMILESCC(C)(c1ccc(OCCCNc2ccc3c(c2)C(O)N(C2CCC(O)NC2O)C3O)cc1)c1ccc(OCc2ccnc(NS(C)(=O)=O)n2)cc1
InChIInChI=1S/C37H46N6O8S/c1-37(2,24-7-12-28(13-8-24)51-22-26-17-19-39-36(40-26)42-52(3,48)49)23-5-10-27(11-6-23)50-20-4-18-38-25-9-14-29-30(21-25)35(47)43(34(29)46)31-15-16-32(44)41-33(31)45/h5-14,17,19,21,31-35,38,41,44-47H,4,15-16,18,20,22H2,1-3H3,(H,39,40,42)
InChIKeySOBKZCBVOZKHAH-UHFFFAOYSA-N
XLogP3.32
TPSA198.63 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500734.88
LogP ≤ 53.32
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-[3-[[2-(2,6-dihydroxypiperidin-3-yl)-1,3-dihydroxy-1,3-dihydroisoindol-5-yl]amino]propoxy]phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-[2-[4-[3-[[2-(2,6-dihydroxypiperidin-3-yl)-1,3-dihydroxy-1,3-dihydroisoindol-5-yl]amino]propoxy]phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide?
The IUPAC name of N-[4-[[4-[2-[4-[3-[[2-(2,6-dihydroxypiperidin-3-yl)-1,3-dihydroxy-1,3-dihydroisoindol-5-yl]amino]propoxy]phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide (CID 167437148) is N-[4-[[4-[2-[4-[3-[[2-(2,6-dihydroxypiperidin-3-yl)-1,3-dihydroxy-1,3-dihydroisoindol-5-yl]amino]propoxy]phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide.
What is the SMILES notation for N-[4-[[4-[2-[4-[3-[[2-(2,6-dihydroxypiperidin-3-yl)-1,3-dihydroxy-1,3-dihydroisoindol-5-yl]amino]propoxy]phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide?
The canonical SMILES for N-[4-[[4-[2-[4-[3-[[2-(2,6-dihydroxypiperidin-3-yl)-1,3-dihydroxy-1,3-dihydroisoindol-5-yl]amino]propoxy]phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide is CC(C)(c1ccc(OCCCNc2ccc3c(c2)C(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-[3-[[2-(2,6-dihydroxypiperidin-3-yl)-1,3-dihydroxy-1,3-dihydroisoindol-5-yl]amino]propoxy]phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide?
The InChIKey is SOBKZCBVOZKHAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H46N6O8S/c1-37(2,24-7-12-28(13-8-24)51-22-26-17-19-39-36(40-26)42-52(3,48)49)23-5-10-27(11-6-23)50-20-4-18-38-25-9-14-29-30(21-25)35(47)43(34(29)46)31-15-16-32(44)41-33(31)45/h5-14,17,19,21,31-35,38,41,44-47H,4,15-16,18,20,22H2,1-3H3,(H,39,40,42).
What are the key properties of N-[4-[[4-[2-[4-[3-[[2-(2,6-dihydroxypiperidin-3-yl)-1,3-dihydroxy-1,3-dihydroisoindol-5-yl]amino]propoxy]phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide?
N-[4-[[4-[2-[4-[3-[[2-(2,6-dihydroxypiperidin-3-yl)-1,3-dihydroxy-1,3-dihydroisoindol-5-yl]amino]propoxy]phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide has a molecular weight of 734.88 g/mol, XLogP of 3.32, 14 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-[3-[[2-(2,6-dihydroxypiperidin-3-yl)-1,3-dihydroxy-1,3-dihydroisoindol-5-yl]amino]propoxy]phenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide is sourced from PubChem (CID 167437148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).