ethenyl (1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene-17-carboxylate

C19H23NO2 — CID 91507490

IUPACethenyl (1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene-17-carboxylate
SMILESC=COC(=O)N1CC[C@]23CCCC[C@H]2[C@H]1Cc1ccccc13
InChIInChI=1S/C19H23NO2/c1-2-22-18(21)20-12-11-19-10-6-5-9-16(19)17(20)13-14-7-3-4-8-15(14)19/h2-4,7-8,16-17H,1,5-6,9-13H2/t16-,17+,19-/m0/s1
InChIKeyRIAITZKZBMNWHW-SCTDSRPQSA-N
MW297.40 g/mol
LogP4.03
Rot. Bonds1

About ethenyl (1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene-17-carboxylate

ethenyl (1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene-17-carboxylate (PubChem CID 91507490) has the molecular formula C19H23NO2 and a molecular weight of 297.40 g/mol. Its IUPAC name is ethenyl (1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene-17-carboxylate.

Molecular Properties

Compound Nameethenyl (1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene-17-carboxylate
PubChem CID91507490
Molecular FormulaC19H23NO2
Molecular Weight297.40 g/mol
Exact Mass297.17
IUPAC Nameethenyl (1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene-17-carboxylate
SMILESC=COC(=O)N1CC[C@]23CCCC[C@H]2[C@H]1Cc1ccccc13
InChIInChI=1S/C19H23NO2/c1-2-22-18(21)20-12-11-19-10-6-5-9-16(19)17(20)13-14-7-3-4-8-15(14)19/h2-4,7-8,16-17H,1,5-6,9-13H2/t16-,17+,19-/m0/s1
InChIKeyRIAITZKZBMNWHW-SCTDSRPQSA-N
XLogP4.03
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

ethenyl (1R,9R,10R)-4-(2,2,2-trifluoroethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carboxylate
CID 69254238
benzyl (1S,10S)-4-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carboxylate
CID 131700320
ethyl (1S,9S,10R)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carboxylate
CID 44537524
benzyl (1R,9R)-13-methylidene-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene-17-carboxylate
CID 89458359
benzyl (9R,10S)-4-pyridin-4-yl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carboxylate
CID 44826095
tert-butyl (1S,9S,10S)-4-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carboxylate;(1S,9S,10R)-tetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol;hydrobromide
CID 163506253
2,2,2-trichloroethyl 4-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carboxylate
CID 159219100
(E)-1-[(1R,9S,10R)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-17-yl]but-2-en-1-one
CID 21457321
benzyl (1R,9R,10R)-4-[4-(trifluoromethyl)phenyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carboxylate
CID 154308009
benzyl (1R,9R,10R)-4-(2-methylpropanoyloxymethoxy)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carboxylate
CID 67519206
benzyl (1R,9R,10R)-5-iodo-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene-17-carboxylate
CID 66960845
tert-butyl (1R,9R,10R)-4-(3-chloropropoxy)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-17-carboxylate
CID 68576672

Frequently Asked Questions

What is the IUPAC name of ethenyl (1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene-17-carboxylate?
The IUPAC name of ethenyl (1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene-17-carboxylate (CID 91507490) is ethenyl (1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene-17-carboxylate.
What is the SMILES notation for ethenyl (1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene-17-carboxylate?
The canonical SMILES for ethenyl (1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene-17-carboxylate is C=COC(=O)N1CC[C@]23CCCC[C@H]2[C@H]1Cc1ccccc13.
What is the InChIKey of ethenyl (1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene-17-carboxylate?
The InChIKey is RIAITZKZBMNWHW-SCTDSRPQSA-N. The full InChI is InChI=1S/C19H23NO2/c1-2-22-18(21)20-12-11-19-10-6-5-9-16(19)17(20)13-14-7-3-4-8-15(14)19/h2-4,7-8,16-17H,1,5-6,9-13H2/t16-,17+,19-/m0/s1.
What are the key properties of ethenyl (1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene-17-carboxylate?
ethenyl (1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene-17-carboxylate has a molecular weight of 297.40 g/mol, XLogP of 4.03, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethenyl (1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene-17-carboxylate is sourced from PubChem (CID 91507490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).