4-[4-(3-hydroxy-3-methylbutan-2-yl)oxycyclohexyl]-6-[[4-[2-[5-hydroxy-5-(methyliodanuidylmethyl)-2H-1,2,4-oxadiazol-3-yl]phenyl]phenyl]methyl]-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-one

C36H46IN6O5- — CID 163927012

IUPAC4-[4-(3-hydroxy-3-methylbutan-2-yl)oxycyclohexyl]-6-[[4-[2-[5-hydroxy-5-(methyliodanuidylmethyl)-2H-1,2,4-oxadiazol-3-yl]phenyl]phenyl]methyl]-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
SMILESCCCc1c(Cc2ccc(-c3ccccc3C3=NC(O)(C[I-]C)ON3)cc2)c(=O)n(C2CCC(OC(C)C(C)(C)O)CC2)c2ncnn12
InChIInChI=1S/C36H46IN6O5/c1-6-9-31-30(33(44)42(34-38-22-39-43(31)34)26-16-18-27(19-17-26)47-23(2)35(3,4)45)20-24-12-14-25(15-13-24)28-10-7-8-11-29(28)32-40-36(46,21-37-5)48-41-32/h7-8,10-15,22-23,26-27,45-46H,6,9,16-21H2,1-5H3,(H,40,41)/q-1
InChIKeyHNDUSSFLYUWWFG-UHFFFAOYSA-N
MW769.71 g/mol
LogP1.41
Rot. Bonds12

About 4-[4-(3-hydroxy-3-methylbutan-2-yl)oxycyclohexyl]-6-[[4-[2-[5-hydroxy-5-(methyliodanuidylmethyl)-2H-1,2,4-oxadiazol-3-yl]phenyl]phenyl]methyl]-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-one

4-[4-(3-hydroxy-3-methylbutan-2-yl)oxycyclohexyl]-6-[[4-[2-[5-hydroxy-5-(methyliodanuidylmethyl)-2H-1,2,4-oxadiazol-3-yl]phenyl]phenyl]methyl]-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-one (PubChem CID 163927012) has the molecular formula C36H46IN6O5- and a molecular weight of 769.71 g/mol. Its IUPAC name is 4-[4-(3-hydroxy-3-methylbutan-2-yl)oxycyclohexyl]-6-[[4-[2-[5-hydroxy-5-(methyliodanuidylmethyl)-2H-1,2,4-oxadiazol-3-yl]phenyl]phenyl]methyl]-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-one.

Molecular Properties

Compound Name4-[4-(3-hydroxy-3-methylbutan-2-yl)oxycyclohexyl]-6-[[4-[2-[5-hydroxy-5-(methyliodanuidylmethyl)-2H-1,2,4-oxadiazol-3-yl]phenyl]phenyl]methyl]-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
PubChem CID163927012
Molecular FormulaC36H46IN6O5-
Molecular Weight769.71 g/mol
Exact Mass769.26
IUPAC Name4-[4-(3-hydroxy-3-methylbutan-2-yl)oxycyclohexyl]-6-[[4-[2-[5-hydroxy-5-(methyliodanuidylmethyl)-2H-1,2,4-oxadiazol-3-yl]phenyl]phenyl]methyl]-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
SMILESCCCc1c(Cc2ccc(-c3ccccc3C3=NC(O)(C[I-]C)ON3)cc2)c(=O)n(C2CCC(OC(C)C(C)(C)O)CC2)c2ncnn12
InChIInChI=1S/C36H46IN6O5/c1-6-9-31-30(33(44)42(34-38-22-39-43(31)34)26-16-18-27(19-17-26)47-23(2)35(3,4)45)20-24-12-14-25(15-13-24)28-10-7-8-11-29(28)32-40-36(46,21-37-5)48-41-32/h7-8,10-15,22-23,26-27,45-46H,6,9,16-21H2,1-5H3,(H,40,41)/q-1
InChIKeyHNDUSSFLYUWWFG-UHFFFAOYSA-N
XLogP1.41
TPSA135.50 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500769.71
LogP ≤ 51.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 4-[4-(3-hydroxy-3-methylbutan-2-yl)oxycyclohexyl]-6-[[4-[2-[5-hydroxy-5-(methyliodanuidylmethyl)-2H-1,2,4-oxadiazol-3-yl]phenyl]phenyl]methyl]-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-one with MolForge

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Related Compounds

6-[[4-[2-(5-hydroxy-2,5-dihydro-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]-4-[4-(3-hydroxy-3-methylbutan-2-yl)oxycyclohexyl]-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
CID 59437693
7-butyl-6-[[4-[2-(5-hydroxy-2,5-dihydro-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]-4-[4-(3-hydroxy-3-methylbutan-2-yl)oxycyclohexyl]-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
CID 59437800
potassium 6-[[4-[2-(5-hydroxy-2,5-dihydro-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]-4-[4-(2-hydroxy-2-methylpentan-3-yl)oxycyclohexyl]-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
CID 162337774
4-[4-[(1-hydroxycyclopentyl)methoxy]cyclohexyl]-6-[[4-[2-(5-hydroxy-2,5-dihydro-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
CID 163971826
potassium;3-[2-[3-fluoro-4-[[4-[4-(3-hydroxy-3-methylbutan-2-yl)oxycyclohexyl]-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one;hydride
CID 173038715
2-[4-[[4-[4-[1-(1-acetylcyclobutyl)ethoxy]cyclohexyl]-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]benzonitrile
CID 67009132
potassium;hydride;3-[2-[4-[[4-[4-(2-hydroxy-2-methylpropoxy)cyclohexyl]-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one
CID 173038822
potassium;hydride;3-[2-[4-[[4-[4-(2-hydroxybutoxy)cyclohexyl]-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one
CID 173038706
2-[4-[[4-[4-[(1-hydroxycyclobutyl)methoxy]cyclohexyl]-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]benzonitrile
CID 67009709
4-[4-[(1-hydroxycyclopentyl)methoxy]cyclohexyl]-6-[[3-(5-oxo-1,4-dihydropyrazol-3-yl)-4-phenylphenyl]methyl]-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
CID 141371273
2-[4-[5-oxo-6-[[3-(5-oxo-1,4-dihydropyrazol-3-yl)-4-phenylphenyl]methyl]-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]cyclohexyl]oxyacetamide
CID 141371046
2-[4-[[4-[4-(3-hydroxy-3-methylbutyl)-4-methoxycyclohexyl]-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]benzonitrile
CID 67008982

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-hydroxy-3-methylbutan-2-yl)oxycyclohexyl]-6-[[4-[2-[5-hydroxy-5-(methyliodanuidylmethyl)-2H-1,2,4-oxadiazol-3-yl]phenyl]phenyl]methyl]-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-one?
The IUPAC name of 4-[4-(3-hydroxy-3-methylbutan-2-yl)oxycyclohexyl]-6-[[4-[2-[5-hydroxy-5-(methyliodanuidylmethyl)-2H-1,2,4-oxadiazol-3-yl]phenyl]phenyl]methyl]-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-one (CID 163927012) is 4-[4-(3-hydroxy-3-methylbutan-2-yl)oxycyclohexyl]-6-[[4-[2-[5-hydroxy-5-(methyliodanuidylmethyl)-2H-1,2,4-oxadiazol-3-yl]phenyl]phenyl]methyl]-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-one.
What is the SMILES notation for 4-[4-(3-hydroxy-3-methylbutan-2-yl)oxycyclohexyl]-6-[[4-[2-[5-hydroxy-5-(methyliodanuidylmethyl)-2H-1,2,4-oxadiazol-3-yl]phenyl]phenyl]methyl]-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-one?
The canonical SMILES for 4-[4-(3-hydroxy-3-methylbutan-2-yl)oxycyclohexyl]-6-[[4-[2-[5-hydroxy-5-(methyliodanuidylmethyl)-2H-1,2,4-oxadiazol-3-yl]phenyl]phenyl]methyl]-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-one is CCCc1c(Cc2ccc(-c3ccccc3C3=NC(O)(C[I-]C)ON3)cc2)c(=O)n(C2CCC(OC(C)C(C)(C)O)CC2)c2ncnn12.
What is the InChIKey of 4-[4-(3-hydroxy-3-methylbutan-2-yl)oxycyclohexyl]-6-[[4-[2-[5-hydroxy-5-(methyliodanuidylmethyl)-2H-1,2,4-oxadiazol-3-yl]phenyl]phenyl]methyl]-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-one?
The InChIKey is HNDUSSFLYUWWFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H46IN6O5/c1-6-9-31-30(33(44)42(34-38-22-39-43(31)34)26-16-18-27(19-17-26)47-23(2)35(3,4)45)20-24-12-14-25(15-13-24)28-10-7-8-11-29(28)32-40-36(46,21-37-5)48-41-32/h7-8,10-15,22-23,26-27,45-46H,6,9,16-21H2,1-5H3,(H,40,41)/q-1.
What are the key properties of 4-[4-(3-hydroxy-3-methylbutan-2-yl)oxycyclohexyl]-6-[[4-[2-[5-hydroxy-5-(methyliodanuidylmethyl)-2H-1,2,4-oxadiazol-3-yl]phenyl]phenyl]methyl]-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-one?
4-[4-(3-hydroxy-3-methylbutan-2-yl)oxycyclohexyl]-6-[[4-[2-[5-hydroxy-5-(methyliodanuidylmethyl)-2H-1,2,4-oxadiazol-3-yl]phenyl]phenyl]methyl]-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-one has a molecular weight of 769.71 g/mol, XLogP of 1.41, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-hydroxy-3-methylbutan-2-yl)oxycyclohexyl]-6-[[4-[2-[5-hydroxy-5-(methyliodanuidylmethyl)-2H-1,2,4-oxadiazol-3-yl]phenyl]phenyl]methyl]-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-one is sourced from PubChem (CID 163927012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).