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

C35H42N6O5 — CID 163971826

IUPAC4-[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
SMILESCCCc1c(Cc2ccc(-c3ccccc3C3=NC(O)ON3)cc2)c(=O)n(C2CCC(OCC3(O)CCCC3)CC2)c2ncnn12
InChIInChI=1S/C35H42N6O5/c1-2-7-30-29(20-23-10-12-24(13-11-23)27-8-3-4-9-28(27)31-38-34(43)46-39-31)32(42)40(33-36-22-37-41(30)33)25-14-16-26(17-15-25)45-21-35(44)18-5-6-19-35/h3-4,8-13,22,25-26,34,43-44H,2,5-7,14-21H2,1H3,(H,38,39)
InChIKeySQQJDERKDQSQOB-UHFFFAOYSA-N
MW626.76 g/mol
LogP4.46
Rot. Bonds10

About 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

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 (PubChem CID 163971826) has the molecular formula C35H42N6O5 and a molecular weight of 626.76 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID163971826
Molecular FormulaC35H42N6O5
Molecular Weight626.76 g/mol
Exact Mass626.32
IUPAC Name4-[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
SMILESCCCc1c(Cc2ccc(-c3ccccc3C3=NC(O)ON3)cc2)c(=O)n(C2CCC(OCC3(O)CCCC3)CC2)c2ncnn12
InChIInChI=1S/C35H42N6O5/c1-2-7-30-29(20-23-10-12-24(13-11-23)27-8-3-4-9-28(27)31-38-34(43)46-39-31)32(42)40(33-36-22-37-41(30)33)25-14-16-26(17-15-25)45-21-35(44)18-5-6-19-35/h3-4,8-13,22,25-26,34,43-44H,2,5-7,14-21H2,1H3,(H,38,39)
InChIKeySQQJDERKDQSQOB-UHFFFAOYSA-N
XLogP4.46
TPSA135.50 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.76
LogP ≤ 54.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 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 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
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
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
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-methylpropoxy)cyclohexyl]-2-methyl-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
CID 162326177
4-[4-(2-ethyl-2-hydroxybutoxy)cyclohexyl]-6-[[4-[2-(5-hydroxy-2,5-dihydro-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]-2-methyl-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
CID 59437613
6-[[2-fluoro-4-[2-(5-hydroxy-2,5-dihydro-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]-4-[3-(2-hydroxy-2-methylpropoxy)cyclobutyl]-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
CID 58533445
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
2-[4-[[4-[4-[[2-(fluoromethyl)oxiran-2-yl]methoxy]cyclohexyl]-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]benzonitrile
CID 86644044
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCc1c(Cc2ccc(-c3ccccc3C3=NC(O)ON3)cc2)c(=O)n(C2CCC(OCC3(O)CCCC3)CC2)c2ncnn12.
What is the InChIKey of 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?
The InChIKey is SQQJDERKDQSQOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42N6O5/c1-2-7-30-29(20-23-10-12-24(13-11-23)27-8-3-4-9-28(27)31-38-34(43)46-39-31)32(42)40(33-36-22-37-41(30)33)25-14-16-26(17-15-25)45-21-35(44)18-5-6-19-35/h3-4,8-13,22,25-26,34,43-44H,2,5-7,14-21H2,1H3,(H,38,39).
What are the key properties of 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?
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 has a molecular weight of 626.76 g/mol, XLogP of 4.46, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 163971826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).