2-[2-[3-[[[3-[4-[3-[[(3-hydroxy-1-adamantyl)amino]methyl]-1,2,4-oxadiazol-5-yl]cyclohexyl]oxy-1-adamantyl]amino]methyl]-1,2-oxazol-5-yl]propyl]-5-[(5-phenyl-1,2,4-oxadiazol-3-yl)methylamino]adamantan-1-ol

C55H74N8O6 — CID 123728230

IUPAC2-[2-[3-[[[3-[4-[3-[[(3-hydroxy-1-adamantyl)amino]methyl]-1,2,4-oxadiazol-5-yl]cyclohexyl]oxy-1-adamantyl]amino]methyl]-1,2-oxazol-5-yl]propyl]-5-[(5-phenyl-1,2,4-oxadiazol-3-yl)methylamino]adamantan-1-ol
SMILESCC(CC1C2CC3CC(NCc4noc(-c5ccccc5)n4)(C2)CC1(O)C3)c1cc(CNC23CC4CC(C2)CC(OC2CCC(c5nc(CNC67CC8CC(CC(O)(C8)C6)C7)no5)CC2)(C4)C3)no1
InChIInChI=1S/C55H74N8O6/c1-33(11-44-41-14-38-20-52(26-41,32-55(44,65)25-38)58-29-47-59-48(68-62-47)39-5-3-2-4-6-39)45-15-42(61-67-45)27-56-51-18-36-13-37(19-51)24-54(23-36,31-51)66-43-9-7-40(8-10-43)49-60-46(63-69-49)28-57-50-16-34-12-35(17-50)22-53(64,21-34)30-50/h2-6,15,33-38,40-41,43-44,56-58,64-65H,7-14,16-32H2,1H3
InChIKeyUUBMJOQSLSSUAF-UHFFFAOYSA-N
MW943.25 g/mol
LogP8.80
Rot. Bonds16

About 2-[2-[3-[[[3-[4-[3-[[(3-hydroxy-1-adamantyl)amino]methyl]-1,2,4-oxadiazol-5-yl]cyclohexyl]oxy-1-adamantyl]amino]methyl]-1,2-oxazol-5-yl]propyl]-5-[(5-phenyl-1,2,4-oxadiazol-3-yl)methylamino]adamantan-1-ol

2-[2-[3-[[[3-[4-[3-[[(3-hydroxy-1-adamantyl)amino]methyl]-1,2,4-oxadiazol-5-yl]cyclohexyl]oxy-1-adamantyl]amino]methyl]-1,2-oxazol-5-yl]propyl]-5-[(5-phenyl-1,2,4-oxadiazol-3-yl)methylamino]adamantan-1-ol (PubChem CID 123728230) has the molecular formula C55H74N8O6 and a molecular weight of 943.25 g/mol. Its IUPAC name is 2-[2-[3-[[[3-[4-[3-[[(3-hydroxy-1-adamantyl)amino]methyl]-1,2,4-oxadiazol-5-yl]cyclohexyl]oxy-1-adamantyl]amino]methyl]-1,2-oxazol-5-yl]propyl]-5-[(5-phenyl-1,2,4-oxadiazol-3-yl)methylamino]adamantan-1-ol.

Molecular Properties

Compound Name2-[2-[3-[[[3-[4-[3-[[(3-hydroxy-1-adamantyl)amino]methyl]-1,2,4-oxadiazol-5-yl]cyclohexyl]oxy-1-adamantyl]amino]methyl]-1,2-oxazol-5-yl]propyl]-5-[(5-phenyl-1,2,4-oxadiazol-3-yl)methylamino]adamantan-1-ol
PubChem CID123728230
Molecular FormulaC55H74N8O6
Molecular Weight943.25 g/mol
Exact Mass942.57
IUPAC Name2-[2-[3-[[[3-[4-[3-[[(3-hydroxy-1-adamantyl)amino]methyl]-1,2,4-oxadiazol-5-yl]cyclohexyl]oxy-1-adamantyl]amino]methyl]-1,2-oxazol-5-yl]propyl]-5-[(5-phenyl-1,2,4-oxadiazol-3-yl)methylamino]adamantan-1-ol
SMILESCC(CC1C2CC3CC(NCc4noc(-c5ccccc5)n4)(C2)CC1(O)C3)c1cc(CNC23CC4CC(C2)CC(OC2CCC(c5nc(CNC67CC8CC(CC(O)(C8)C6)C7)no5)CC2)(C4)C3)no1
InChIInChI=1S/C55H74N8O6/c1-33(11-44-41-14-38-20-52(26-41,32-55(44,65)25-38)58-29-47-59-48(68-62-47)39-5-3-2-4-6-39)45-15-42(61-67-45)27-56-51-18-36-13-37(19-51)24-54(23-36,31-51)66-43-9-7-40(8-10-43)49-60-46(63-69-49)28-57-50-16-34-12-35(17-50)22-53(64,21-34)30-50/h2-6,15,33-38,40-41,43-44,56-58,64-65H,7-14,16-32H2,1H3
InChIKeyUUBMJOQSLSSUAF-UHFFFAOYSA-N
XLogP8.80
TPSA189.65 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds16
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500943.25
LogP ≤ 58.80
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Analyze 2-[2-[3-[[[3-[4-[3-[[(3-hydroxy-1-adamantyl)amino]methyl]-1,2,4-oxadiazol-5-yl]cyclohexyl]oxy-1-adamantyl]amino]methyl]-1,2-oxazol-5-yl]propyl]-5-[(5-phenyl-1,2,4-oxadiazol-3-yl)methylamino]adamantan-1-ol with MolForge

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Launch Full Analysis

Related Compounds

4-[2-[4-[[3-[(1-adamantylamino)methyl]-1,2,4-oxadiazol-5-yl]methyl]-2-methoxyphenyl]ethyl]-N-[(5-propan-2-yl-1,2-oxazol-3-yl)methyl]adamantan-1-amine
CID 134232644
N-[[5-[(4-ethyl-3-methoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]methyl]adamantan-1-amine;N-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]adamantan-1-amine;N-[(5-propan-2-yl-1,2-oxazol-3-yl)methyl]adamantan-1-amine;N-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]adamantan-1-amine
CID 159918999

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-[[[3-[4-[3-[[(3-hydroxy-1-adamantyl)amino]methyl]-1,2,4-oxadiazol-5-yl]cyclohexyl]oxy-1-adamantyl]amino]methyl]-1,2-oxazol-5-yl]propyl]-5-[(5-phenyl-1,2,4-oxadiazol-3-yl)methylamino]adamantan-1-ol?
The IUPAC name of 2-[2-[3-[[[3-[4-[3-[[(3-hydroxy-1-adamantyl)amino]methyl]-1,2,4-oxadiazol-5-yl]cyclohexyl]oxy-1-adamantyl]amino]methyl]-1,2-oxazol-5-yl]propyl]-5-[(5-phenyl-1,2,4-oxadiazol-3-yl)methylamino]adamantan-1-ol (CID 123728230) is 2-[2-[3-[[[3-[4-[3-[[(3-hydroxy-1-adamantyl)amino]methyl]-1,2,4-oxadiazol-5-yl]cyclohexyl]oxy-1-adamantyl]amino]methyl]-1,2-oxazol-5-yl]propyl]-5-[(5-phenyl-1,2,4-oxadiazol-3-yl)methylamino]adamantan-1-ol.
What is the SMILES notation for 2-[2-[3-[[[3-[4-[3-[[(3-hydroxy-1-adamantyl)amino]methyl]-1,2,4-oxadiazol-5-yl]cyclohexyl]oxy-1-adamantyl]amino]methyl]-1,2-oxazol-5-yl]propyl]-5-[(5-phenyl-1,2,4-oxadiazol-3-yl)methylamino]adamantan-1-ol?
The canonical SMILES for 2-[2-[3-[[[3-[4-[3-[[(3-hydroxy-1-adamantyl)amino]methyl]-1,2,4-oxadiazol-5-yl]cyclohexyl]oxy-1-adamantyl]amino]methyl]-1,2-oxazol-5-yl]propyl]-5-[(5-phenyl-1,2,4-oxadiazol-3-yl)methylamino]adamantan-1-ol is CC(CC1C2CC3CC(NCc4noc(-c5ccccc5)n4)(C2)CC1(O)C3)c1cc(CNC23CC4CC(C2)CC(OC2CCC(c5nc(CNC67CC8CC(CC(O)(C8)C6)C7)no5)CC2)(C4)C3)no1.
What is the InChIKey of 2-[2-[3-[[[3-[4-[3-[[(3-hydroxy-1-adamantyl)amino]methyl]-1,2,4-oxadiazol-5-yl]cyclohexyl]oxy-1-adamantyl]amino]methyl]-1,2-oxazol-5-yl]propyl]-5-[(5-phenyl-1,2,4-oxadiazol-3-yl)methylamino]adamantan-1-ol?
The InChIKey is UUBMJOQSLSSUAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H74N8O6/c1-33(11-44-41-14-38-20-52(26-41,32-55(44,65)25-38)58-29-47-59-48(68-62-47)39-5-3-2-4-6-39)45-15-42(61-67-45)27-56-51-18-36-13-37(19-51)24-54(23-36,31-51)66-43-9-7-40(8-10-43)49-60-46(63-69-49)28-57-50-16-34-12-35(17-50)22-53(64,21-34)30-50/h2-6,15,33-38,40-41,43-44,56-58,64-65H,7-14,16-32H2,1H3.
What are the key properties of 2-[2-[3-[[[3-[4-[3-[[(3-hydroxy-1-adamantyl)amino]methyl]-1,2,4-oxadiazol-5-yl]cyclohexyl]oxy-1-adamantyl]amino]methyl]-1,2-oxazol-5-yl]propyl]-5-[(5-phenyl-1,2,4-oxadiazol-3-yl)methylamino]adamantan-1-ol?
2-[2-[3-[[[3-[4-[3-[[(3-hydroxy-1-adamantyl)amino]methyl]-1,2,4-oxadiazol-5-yl]cyclohexyl]oxy-1-adamantyl]amino]methyl]-1,2-oxazol-5-yl]propyl]-5-[(5-phenyl-1,2,4-oxadiazol-3-yl)methylamino]adamantan-1-ol has a molecular weight of 943.25 g/mol, XLogP of 8.80, 16 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-[[[3-[4-[3-[[(3-hydroxy-1-adamantyl)amino]methyl]-1,2,4-oxadiazol-5-yl]cyclohexyl]oxy-1-adamantyl]amino]methyl]-1,2-oxazol-5-yl]propyl]-5-[(5-phenyl-1,2,4-oxadiazol-3-yl)methylamino]adamantan-1-ol is sourced from PubChem (CID 123728230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).