[1-[[4-[5-[3-(2-oxo-1-phenylcyclohexyl)propyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidin-3-yl] hydrogen carbonate

C28H31N3O5 — CID 118020772

IUPAC[1-[[4-[5-[3-(2-oxo-1-phenylcyclohexyl)propyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidin-3-yl] hydrogen carbonate
SMILESO=C(O)OC1CN(Cc2ccc(-c3noc(CCCC4(c5ccccc5)CCCCC4=O)n3)cc2)C1
InChIInChI=1S/C28H31N3O5/c32-24-9-4-5-15-28(24,22-7-2-1-3-8-22)16-6-10-25-29-26(30-36-25)21-13-11-20(12-14-21)17-31-18-23(19-31)35-27(33)34/h1-3,7-8,11-14,23H,4-6,9-10,15-19H2,(H,33,34)
InChIKeyHVVMWJOEUZGMPW-UHFFFAOYSA-N
MW489.57 g/mol
LogP5.02
Rot. Bonds9

About [1-[[4-[5-[3-(2-oxo-1-phenylcyclohexyl)propyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidin-3-yl] hydrogen carbonate

[1-[[4-[5-[3-(2-oxo-1-phenylcyclohexyl)propyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidin-3-yl] hydrogen carbonate (PubChem CID 118020772) has the molecular formula C28H31N3O5 and a molecular weight of 489.57 g/mol. Its IUPAC name is [1-[[4-[5-[3-(2-oxo-1-phenylcyclohexyl)propyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidin-3-yl] hydrogen carbonate.

Molecular Properties

Compound Name[1-[[4-[5-[3-(2-oxo-1-phenylcyclohexyl)propyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidin-3-yl] hydrogen carbonate
PubChem CID118020772
Molecular FormulaC28H31N3O5
Molecular Weight489.57 g/mol
Exact Mass489.23
IUPAC Name[1-[[4-[5-[3-(2-oxo-1-phenylcyclohexyl)propyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidin-3-yl] hydrogen carbonate
SMILESO=C(O)OC1CN(Cc2ccc(-c3noc(CCCC4(c5ccccc5)CCCCC4=O)n3)cc2)C1
InChIInChI=1S/C28H31N3O5/c32-24-9-4-5-15-28(24,22-7-2-1-3-8-22)16-6-10-25-29-26(30-36-25)21-13-11-20(12-14-21)17-31-18-23(19-31)35-27(33)34/h1-3,7-8,11-14,23H,4-6,9-10,15-19H2,(H,33,34)
InChIKeyHVVMWJOEUZGMPW-UHFFFAOYSA-N
XLogP5.02
TPSA105.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.57
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [1-[[4-[5-[3-(2-oxo-1-phenylcyclohexyl)propyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidin-3-yl] hydrogen carbonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[1-[[4-[5-[2-[1-(4-chlorophenyl)cyclohexyl]ethyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidin-3-yl] hydrogen carbonate
CID 118020901
[1-[[4-[5-[2-[1-(2-chloro-6-fluorophenyl)cyclohexyl]ethyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidin-3-yl] hydrogen carbonate
CID 118020746
1-[[4-[5-[2-(1-methyl-2-oxo-3-phenylpiperidin-3-yl)ethyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid
CID 56645000
[1-[[4-[5-[(E)-3-[1-(4-fluorophenyl)cyclohexyl]prop-2-enyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidin-3-yl] hydrogen carbonate
CID 118020915
1-[[4-[5-[2-[1-(3,5-dichlorophenyl)cyclohexyl]ethyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid
CID 66692476
[1-[[4-[5-[1-[1-(4-chlorophenyl)cyclopropyl]-2-methylpropan-2-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidin-3-yl] hydrogen carbonate
CID 118020805
[1-[[4-[5-[2-[1-(4-chlorophenyl)cyclopropyl]-1,1-difluoro-2-hydroxyethyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidin-3-yl] hydrogen carbonate
CID 118020815
[4-carboxyoxy-1-[[4-[5-(4-phenylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidin-4-yl] hydrogen carbonate
CID 90450361
2-[3-[4-[5-[3-(1-phenylcyclohexyl)propyl]-1,2,4-oxadiazol-3-yl]phenyl]-2,5-dihydro-1,2-oxazol-5-yl]acetic acid
CID 123265290
(2S)-2-[2-[3-[4-(hydroxymethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]-2-methylcyclohexan-1-one
CID 56643753
1-[(4-methylphenyl)methyl]-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-4-carboxamide
CID 53278503
N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-4-carboxamide
CID 38115999

Frequently Asked Questions

What is the IUPAC name of [1-[[4-[5-[3-(2-oxo-1-phenylcyclohexyl)propyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidin-3-yl] hydrogen carbonate?
The IUPAC name of [1-[[4-[5-[3-(2-oxo-1-phenylcyclohexyl)propyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidin-3-yl] hydrogen carbonate (CID 118020772) is [1-[[4-[5-[3-(2-oxo-1-phenylcyclohexyl)propyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidin-3-yl] hydrogen carbonate.
What is the SMILES notation for [1-[[4-[5-[3-(2-oxo-1-phenylcyclohexyl)propyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidin-3-yl] hydrogen carbonate?
The canonical SMILES for [1-[[4-[5-[3-(2-oxo-1-phenylcyclohexyl)propyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidin-3-yl] hydrogen carbonate is O=C(O)OC1CN(Cc2ccc(-c3noc(CCCC4(c5ccccc5)CCCCC4=O)n3)cc2)C1.
What is the InChIKey of [1-[[4-[5-[3-(2-oxo-1-phenylcyclohexyl)propyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidin-3-yl] hydrogen carbonate?
The InChIKey is HVVMWJOEUZGMPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O5/c32-24-9-4-5-15-28(24,22-7-2-1-3-8-22)16-6-10-25-29-26(30-36-25)21-13-11-20(12-14-21)17-31-18-23(19-31)35-27(33)34/h1-3,7-8,11-14,23H,4-6,9-10,15-19H2,(H,33,34).
What are the key properties of [1-[[4-[5-[3-(2-oxo-1-phenylcyclohexyl)propyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidin-3-yl] hydrogen carbonate?
[1-[[4-[5-[3-(2-oxo-1-phenylcyclohexyl)propyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidin-3-yl] hydrogen carbonate has a molecular weight of 489.57 g/mol, XLogP of 5.02, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[4-[5-[3-(2-oxo-1-phenylcyclohexyl)propyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidin-3-yl] hydrogen carbonate is sourced from PubChem (CID 118020772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).