[(1S)-3-ethenyl-2-[2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylamino]ethyl]cyclobutyl] 1-phenylcycloheptane-1-carboxylate

C31H37N3O3 — CID 89131084

IUPAC[(1S)-3-ethenyl-2-[2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylamino]ethyl]cyclobutyl] 1-phenylcycloheptane-1-carboxylate
SMILESC=CC1C[C@H](OC(=O)C2(c3ccccc3)CCCCCC2)C1CCNCc1nc(-c2ccccc2)no1
InChIInChI=1S/C31H37N3O3/c1-2-23-21-27(36-30(35)31(18-11-3-4-12-19-31)25-15-9-6-10-16-25)26(23)17-20-32-22-28-33-29(34-37-28)24-13-7-5-8-14-24/h2,5-10,13-16,23,26-27,32H,1,3-4,11-12,17-22H2/t23?,26?,27-/m0/s1
InChIKeyIWNOBEUBZYUBRG-YTZIBCIGSA-N
MW499.66 g/mol
LogP6.24
Rot. Bonds10

About [(1S)-3-ethenyl-2-[2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylamino]ethyl]cyclobutyl] 1-phenylcycloheptane-1-carboxylate

[(1S)-3-ethenyl-2-[2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylamino]ethyl]cyclobutyl] 1-phenylcycloheptane-1-carboxylate (PubChem CID 89131084) has the molecular formula C31H37N3O3 and a molecular weight of 499.66 g/mol. Its IUPAC name is [(1S)-3-ethenyl-2-[2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylamino]ethyl]cyclobutyl] 1-phenylcycloheptane-1-carboxylate.

Molecular Properties

Compound Name[(1S)-3-ethenyl-2-[2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylamino]ethyl]cyclobutyl] 1-phenylcycloheptane-1-carboxylate
PubChem CID89131084
Molecular FormulaC31H37N3O3
Molecular Weight499.66 g/mol
Exact Mass499.28
IUPAC Name[(1S)-3-ethenyl-2-[2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylamino]ethyl]cyclobutyl] 1-phenylcycloheptane-1-carboxylate
SMILESC=CC1C[C@H](OC(=O)C2(c3ccccc3)CCCCCC2)C1CCNCc1nc(-c2ccccc2)no1
InChIInChI=1S/C31H37N3O3/c1-2-23-21-27(36-30(35)31(18-11-3-4-12-19-31)25-15-9-6-10-16-25)26(23)17-20-32-22-28-33-29(34-37-28)24-13-7-5-8-14-24/h2,5-10,13-16,23,26-27,32H,1,3-4,11-12,17-22H2/t23?,26?,27-/m0/s1
InChIKeyIWNOBEUBZYUBRG-YTZIBCIGSA-N
XLogP6.24
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.66
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(1S)-3-ethenyl-2-[2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylamino]ethyl]cyclobutyl] 1-phenylcycloheptane-1-carboxylate 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

[(1S)-3-ethenyl-2-[2-(2-naphthalen-2-ylethylamino)ethyl]cyclobutyl] 1-phenylcycloheptane-1-carboxylate
CID 88997988
[(1S)-3-ethenyl-2-[2-[[2-oxo-2-(pyrazin-2-ylamino)ethyl]amino]ethyl]cyclobutyl] 1-phenylcyclopentane-1-carboxylate
CID 88997962
[(3R)-1-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-phenylcycloheptane-1-carboxylate chloride
CID 87692218
[3-ethynyl-2-[2-[(3-phenyl-1,2-oxazol-5-yl)methylamino]ethyl]cyclobutyl] 1-thiophen-2-ylcycloheptane-1-carboxylate
CID 143894030
[3-methylidene-2-[2-[(1-phenylpyrazol-4-yl)methylamino]ethyl]cyclobutyl] 1-phenylcycloheptane-1-carboxylate
CID 143894056
2-methoxy-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]ethanamine
CID 60646666
[(6S,7S)-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]-3-azabicyclo[4.2.0]octan-7-yl] 1-phenylcyclohexane-1-carboxylate
CID 143894034
[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 1-phenylcyclopropane-1-carboxylate
CID 8641401
cyclohexyl 1-phenylcyclohexane-1-carboxylate
CID 54206862
3-[5-[(prop-2-enylamino)methyl]-1,2,4-oxadiazol-3-yl]phenol
CID 114016052
2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-2-azaspiro[4.4]nonane-1,3-dione
CID 9209344
[(8S)-4-azabicyclo[5.2.0]nonan-8-yl] 1-phenylcyclohexane-1-carboxylate
CID 71101523

Frequently Asked Questions

What is the IUPAC name of [(1S)-3-ethenyl-2-[2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylamino]ethyl]cyclobutyl] 1-phenylcycloheptane-1-carboxylate?
The IUPAC name of [(1S)-3-ethenyl-2-[2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylamino]ethyl]cyclobutyl] 1-phenylcycloheptane-1-carboxylate (CID 89131084) is [(1S)-3-ethenyl-2-[2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylamino]ethyl]cyclobutyl] 1-phenylcycloheptane-1-carboxylate.
What is the SMILES notation for [(1S)-3-ethenyl-2-[2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylamino]ethyl]cyclobutyl] 1-phenylcycloheptane-1-carboxylate?
The canonical SMILES for [(1S)-3-ethenyl-2-[2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylamino]ethyl]cyclobutyl] 1-phenylcycloheptane-1-carboxylate is C=CC1C[C@H](OC(=O)C2(c3ccccc3)CCCCCC2)C1CCNCc1nc(-c2ccccc2)no1.
What is the InChIKey of [(1S)-3-ethenyl-2-[2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylamino]ethyl]cyclobutyl] 1-phenylcycloheptane-1-carboxylate?
The InChIKey is IWNOBEUBZYUBRG-YTZIBCIGSA-N. The full InChI is InChI=1S/C31H37N3O3/c1-2-23-21-27(36-30(35)31(18-11-3-4-12-19-31)25-15-9-6-10-16-25)26(23)17-20-32-22-28-33-29(34-37-28)24-13-7-5-8-14-24/h2,5-10,13-16,23,26-27,32H,1,3-4,11-12,17-22H2/t23?,26?,27-/m0/s1.
What are the key properties of [(1S)-3-ethenyl-2-[2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylamino]ethyl]cyclobutyl] 1-phenylcycloheptane-1-carboxylate?
[(1S)-3-ethenyl-2-[2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylamino]ethyl]cyclobutyl] 1-phenylcycloheptane-1-carboxylate has a molecular weight of 499.66 g/mol, XLogP of 6.24, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-3-ethenyl-2-[2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylamino]ethyl]cyclobutyl] 1-phenylcycloheptane-1-carboxylate is sourced from PubChem (CID 89131084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).