[3-[cyclopropanecarbonyl-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]amino]phenyl] prop-2-enoate

C25H29N3O4 — CID 155060769

IUPAC[3-[cyclopropanecarbonyl-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]amino]phenyl] prop-2-enoate
SMILESC=CC(=O)Oc1cccc(N(CC23CCC(c4nc(C)no4)(CC2)CC3)C(=O)C2CC2)c1
InChIInChI=1S/C25H29N3O4/c1-3-21(29)31-20-6-4-5-19(15-20)28(22(30)18-7-8-18)16-24-9-12-25(13-10-24,14-11-24)23-26-17(2)27-32-23/h3-6,15,18H,1,7-14,16H2,2H3
InChIKeyZUTBILAQQGUSKP-UHFFFAOYSA-N
MW435.52 g/mol
LogP4.50
Rot. Bonds7

About [3-[cyclopropanecarbonyl-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]amino]phenyl] prop-2-enoate

[3-[cyclopropanecarbonyl-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]amino]phenyl] prop-2-enoate (PubChem CID 155060769) has the molecular formula C25H29N3O4 and a molecular weight of 435.52 g/mol. Its IUPAC name is [3-[cyclopropanecarbonyl-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]amino]phenyl] prop-2-enoate.

Molecular Properties

Compound Name[3-[cyclopropanecarbonyl-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]amino]phenyl] prop-2-enoate
PubChem CID155060769
Molecular FormulaC25H29N3O4
Molecular Weight435.52 g/mol
Exact Mass435.22
IUPAC Name[3-[cyclopropanecarbonyl-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]amino]phenyl] prop-2-enoate
SMILESC=CC(=O)Oc1cccc(N(CC23CCC(c4nc(C)no4)(CC2)CC3)C(=O)C2CC2)c1
InChIInChI=1S/C25H29N3O4/c1-3-21(29)31-20-6-4-5-19(15-20)28(22(30)18-7-8-18)16-24-9-12-25(13-10-24,14-11-24)23-26-17(2)27-32-23/h3-6,15,18H,1,7-14,16H2,2H3
InChIKeyZUTBILAQQGUSKP-UHFFFAOYSA-N
XLogP4.50
TPSA85.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.52
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [3-[cyclopropanecarbonyl-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]amino]phenyl] prop-2-enoate with MolForge

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Related Compounds

N-[3-(3-ethoxyphenyl)phenyl]-N-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]cyclohexanecarboxamide
CID 164775914
N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3-hydroxy-N-(3-methoxyphenyl)-3-(trifluoromethyl)cyclobutane-1-carboxamide
CID 154684098
2-(3,3-difluorocyclobutyl)-N-[3-(3-methoxyphenyl)phenyl]-N-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]acetamide
CID 171473870
2-cyclohexyl-N-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-N-[3-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]acetamide
CID 171473199
N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-N-[3-(2-methoxy-1,3-oxazol-5-yl)phenyl]cyclohexanecarboxamide
CID 154683824
N-[[4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-N-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)phenyl]-4,4-difluorocyclohexane-1-carboxamide
CID 154683657
4-methyl-N-(3-methylphenyl)-N-[(4-prop-1-en-2-yl-1-bicyclo[2.2.2]octanyl)methyl]cyclohexane-1-carboxamide
CID 170150395
N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-3-hydroxy-N-(3-methylsulfonylphenyl)-3-(trifluoromethyl)cyclobutane-1-carboxamide
CID 155060912
N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-N-[3-[2-[ethoxy(hydroxy)methyl]-1,3-thiazol-4-yl]phenyl]cyclohexanecarboxamide
CID 154683575
N-[[4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.1]heptanyl]methyl]-N-[3-(2-ethoxypyrimidin-5-yl)phenyl]oxane-4-carboxamide
CID 155063284
N-(3-isocyanophenyl)-N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]oxane-4-carboxamide
CID 163892722
N-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)phenyl]-3,3-difluoro-N-[[4-(5-methyl-1,3-oxazol-2-yl)-1-bicyclo[2.2.2]octanyl]methyl]cyclopentane-1-carboxamide
CID 155060577

Frequently Asked Questions

What is the IUPAC name of [3-[cyclopropanecarbonyl-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]amino]phenyl] prop-2-enoate?
The IUPAC name of [3-[cyclopropanecarbonyl-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]amino]phenyl] prop-2-enoate (CID 155060769) is [3-[cyclopropanecarbonyl-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]amino]phenyl] prop-2-enoate.
What is the SMILES notation for [3-[cyclopropanecarbonyl-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]amino]phenyl] prop-2-enoate?
The canonical SMILES for [3-[cyclopropanecarbonyl-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]amino]phenyl] prop-2-enoate is C=CC(=O)Oc1cccc(N(CC23CCC(c4nc(C)no4)(CC2)CC3)C(=O)C2CC2)c1.
What is the InChIKey of [3-[cyclopropanecarbonyl-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]amino]phenyl] prop-2-enoate?
The InChIKey is ZUTBILAQQGUSKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O4/c1-3-21(29)31-20-6-4-5-19(15-20)28(22(30)18-7-8-18)16-24-9-12-25(13-10-24,14-11-24)23-26-17(2)27-32-23/h3-6,15,18H,1,7-14,16H2,2H3.
What are the key properties of [3-[cyclopropanecarbonyl-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]amino]phenyl] prop-2-enoate?
[3-[cyclopropanecarbonyl-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]amino]phenyl] prop-2-enoate has a molecular weight of 435.52 g/mol, XLogP of 4.50, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[cyclopropanecarbonyl-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]amino]phenyl] prop-2-enoate is sourced from PubChem (CID 155060769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).