[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl-dimethyl-(3-phenylpropyl)azanium formate

C29H38N2O4 — CID 87449391

IUPAC[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl-dimethyl-(3-phenylpropyl)azanium formate
SMILESC[N+](C)(CCCc1ccccc1)Cc1cnc([C@](O)(c2ccccc2)C2CCCCC2)o1.O=C[O-]
InChIInChI=1S/C28H37N2O2.CH2O2/c1-30(2,20-12-15-23-13-6-3-7-14-23)22-26-21-29-27(32-26)28(31,24-16-8-4-9-17-24)25-18-10-5-11-19-25;2-1-3/h3-4,6-9,13-14,16-17,21,25,31H,5,10-12,15,18-20,22H2,1-2H3;1H,(H,2,3)/q+1;/p-1/t28-;/m0./s1
InChIKeySRFLXLVICZACTO-JCOPYZAKSA-M
MW478.63 g/mol
LogP4.07
Rot. Bonds9

About [2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl-dimethyl-(3-phenylpropyl)azanium formate

[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl-dimethyl-(3-phenylpropyl)azanium formate (PubChem CID 87449391) has the molecular formula C29H38N2O4 and a molecular weight of 478.63 g/mol. Its IUPAC name is [2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl-dimethyl-(3-phenylpropyl)azanium formate.

Molecular Properties

Compound Name[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl-dimethyl-(3-phenylpropyl)azanium formate
PubChem CID87449391
Molecular FormulaC29H38N2O4
Molecular Weight478.63 g/mol
Exact Mass478.28
IUPAC Name[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl-dimethyl-(3-phenylpropyl)azanium formate
SMILESC[N+](C)(CCCc1ccccc1)Cc1cnc([C@](O)(c2ccccc2)C2CCCCC2)o1.O=C[O-]
InChIInChI=1S/C28H37N2O2.CH2O2/c1-30(2,20-12-15-23-13-6-3-7-14-23)22-26-21-29-27(32-26)28(31,24-16-8-4-9-17-24)25-18-10-5-11-19-25;2-1-3/h3-4,6-9,13-14,16-17,21,25,31H,5,10-12,15,18-20,22H2,1-2H3;1H,(H,2,3)/q+1;/p-1/t28-;/m0./s1
InChIKeySRFLXLVICZACTO-JCOPYZAKSA-M
XLogP4.07
TPSA86.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.63
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl-dimethyl-(3-phenylpropyl)azanium
CID 59317021
[2-(cycloheptyl-hydroxy-phenylmethyl)-1,3-oxazol-5-yl]methyl-dimethyl-[2-(2-phenylethoxy)ethyl]azanium bromide
CID 25006690
[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl-dimethyl-(4-methylpent-3-enyl)azanium bromide
CID 87449883
[2-[(S)-cyclopentyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl-dimethyl-(3-phenoxypropyl)azanium bromide
CID 159912607
[2-(cyclohexyl-hydroxy-phenylmethyl)-1,3-oxazol-5-yl]methyl-dimethyl-[2-oxo-2-(2-phenylethoxy)ethyl]azanium
CID 87721579
[2-(cyclohexyl-hydroxy-phenylmethyl)-1,3-oxazol-5-yl]methyl-dimethyl-[2-[4-(methylaminomethyl)phenyl]ethyl]azanium;methanesulfonic acid;hydrochloride
CID 87450472
[2-(cyclohexyl-hydroxy-phenylmethyl)-1,3-oxazol-5-yl]methyl-dimethyl-[2-(4-methylphenoxy)ethyl]azanium
CID 74385443
[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl-dimethyl-[3-[4-(methylaminomethyl)phenoxy]propyl]azanium chloride
CID 25002783
bis([2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl-dimethyl-(3-phenoxypropyl)azanium);naphthalene-1,5-disulfonate
CID 24875343
[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl-dimethyl-[2-(4-methylphenoxy)ethyl]azanium chloride
CID 25003499
[2-(cyclohexyl-hydroxy-phenylmethyl)-1,3-oxazol-5-yl]methyl-[2-[[4-(dimethylsulfamoyl)phenyl]methoxy]ethyl]-dimethylazanium
CID 74386003
bis([2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl-[9-[[(2R)-2-hydroxy-2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]nonyl]-dimethylazanium) diformate
CID 143623970

Frequently Asked Questions

What is the IUPAC name of [2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl-dimethyl-(3-phenylpropyl)azanium formate?
The IUPAC name of [2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl-dimethyl-(3-phenylpropyl)azanium formate (CID 87449391) is [2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl-dimethyl-(3-phenylpropyl)azanium formate.
What is the SMILES notation for [2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl-dimethyl-(3-phenylpropyl)azanium formate?
The canonical SMILES for [2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl-dimethyl-(3-phenylpropyl)azanium formate is C[N+](C)(CCCc1ccccc1)Cc1cnc([C@](O)(c2ccccc2)C2CCCCC2)o1.O=C[O-].
What is the InChIKey of [2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl-dimethyl-(3-phenylpropyl)azanium formate?
The InChIKey is SRFLXLVICZACTO-JCOPYZAKSA-M. The full InChI is InChI=1S/C28H37N2O2.CH2O2/c1-30(2,20-12-15-23-13-6-3-7-14-23)22-26-21-29-27(32-26)28(31,24-16-8-4-9-17-24)25-18-10-5-11-19-25;2-1-3/h3-4,6-9,13-14,16-17,21,25,31H,5,10-12,15,18-20,22H2,1-2H3;1H,(H,2,3)/q+1;/p-1/t28-;/m0./s1.
What are the key properties of [2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl-dimethyl-(3-phenylpropyl)azanium formate?
[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl-dimethyl-(3-phenylpropyl)azanium formate has a molecular weight of 478.63 g/mol, XLogP of 4.07, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl-dimethyl-(3-phenylpropyl)azanium formate is sourced from PubChem (CID 87449391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).