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

C35H44KN6O5+ — CID 162337774

IUPACpotassium 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
SMILESCCCc1c(Cc2ccc(-c3ccccc3C3=NC(O)ON3)cc2)c(=O)n(C2CCC(OC(CC)C(C)(C)O)CC2)c2ncnn12.[K+]
InChIInChI=1S/C35H44N6O5.K/c1-5-9-29-28(20-22-12-14-23(15-13-22)26-10-7-8-11-27(26)31-38-34(43)46-39-31)32(42)40(33-36-21-37-41(29)33)24-16-18-25(19-17-24)45-30(6-2)35(3,4)44;/h7-8,10-15,21,24-25,30,34,43-44H,5-6,9,16-20H2,1-4H3,(H,38,39);/q;+1
InChIKeyMGJCMCGSEJBBDX-UHFFFAOYSA-N
MW667.87 g/mol
LogP1.71
Rot. Bonds11

About 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

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 (PubChem CID 162337774) has the molecular formula C35H44KN6O5+ and a molecular weight of 667.87 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namepotassium 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
PubChem CID162337774
Molecular FormulaC35H44KN6O5+
Molecular Weight667.87 g/mol
Exact Mass667.30
IUPAC Namepotassium 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
SMILESCCCc1c(Cc2ccc(-c3ccccc3C3=NC(O)ON3)cc2)c(=O)n(C2CCC(OC(CC)C(C)(C)O)CC2)c2ncnn12.[K+]
InChIInChI=1S/C35H44N6O5.K/c1-5-9-29-28(20-22-12-14-23(15-13-22)26-10-7-8-11-27(26)31-38-34(43)46-39-31)32(42)40(33-36-21-37-41(29)33)24-16-18-25(19-17-24)45-30(6-2)35(3,4)44;/h7-8,10-15,21,24-25,30,34,43-44H,5-6,9,16-20H2,1-4H3,(H,38,39);/q;+1
InChIKeyMGJCMCGSEJBBDX-UHFFFAOYSA-N
XLogP1.71
TPSA135.50 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.87
LogP ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCc1c(Cc2ccc(-c3ccccc3C3=NC(O)ON3)cc2)c(=O)n(C2CCC(OC(CC)C(C)(C)O)CC2)c2ncnn12.[K+].
What is the InChIKey of 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?
The InChIKey is MGJCMCGSEJBBDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H44N6O5.K/c1-5-9-29-28(20-22-12-14-23(15-13-22)26-10-7-8-11-27(26)31-38-34(43)46-39-31)32(42)40(33-36-21-37-41(29)33)24-16-18-25(19-17-24)45-30(6-2)35(3,4)44;/h7-8,10-15,21,24-25,30,34,43-44H,5-6,9,16-20H2,1-4H3,(H,38,39);/q;+1.
What are the key properties of 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?
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 has a molecular weight of 667.87 g/mol, XLogP of 1.71, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162337774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).