ethyl (2E)-16-azatricyclo[9.4.1.02,10]hexadeca-2,12,14-triene-16-carboxylate

C18H25NO2 — CID 156654356

IUPACethyl (2E)-16-azatricyclo[9.4.1.02,10]hexadeca-2,12,14-triene-16-carboxylate
SMILESCCOC(=O)N1C2C=CC=CC1C1CCCCCC/C=C\12
InChIInChI=1S/C18H25NO2/c1-2-21-18(20)19-16-12-8-9-13-17(19)15-11-7-5-3-4-6-10-14(15)16/h8-10,12-13,15-17H,2-7,11H2,1H3/b14-10+
InChIKeyFXRMRVWFWYFAIY-GXDHUFHOSA-N
MW287.40 g/mol
LogP4.22
Rot. Bonds1

About ethyl (2E)-16-azatricyclo[9.4.1.02,10]hexadeca-2,12,14-triene-16-carboxylate

ethyl (2E)-16-azatricyclo[9.4.1.02,10]hexadeca-2,12,14-triene-16-carboxylate (PubChem CID 156654356) has the molecular formula C18H25NO2 and a molecular weight of 287.40 g/mol. Its IUPAC name is ethyl (2E)-16-azatricyclo[9.4.1.02,10]hexadeca-2,12,14-triene-16-carboxylate.

Molecular Properties

Compound Nameethyl (2E)-16-azatricyclo[9.4.1.02,10]hexadeca-2,12,14-triene-16-carboxylate
PubChem CID156654356
Molecular FormulaC18H25NO2
Molecular Weight287.40 g/mol
Exact Mass287.19
IUPAC Nameethyl (2E)-16-azatricyclo[9.4.1.02,10]hexadeca-2,12,14-triene-16-carboxylate
SMILESCCOC(=O)N1C2C=CC=CC1C1CCCCCC/C=C\12
InChIInChI=1S/C18H25NO2/c1-2-21-18(20)19-16-12-8-9-13-17(19)15-11-7-5-3-4-6-10-14(15)16/h8-10,12-13,15-17H,2-7,11H2,1H3/b14-10+
InChIKeyFXRMRVWFWYFAIY-GXDHUFHOSA-N
XLogP4.22
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.40
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze ethyl (2E)-16-azatricyclo[9.4.1.02,10]hexadeca-2,12,14-triene-16-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-16-azatricyclo[9.4.1.02,10]hexadeca-2,12,14-triene-16-carboxylate?
The IUPAC name of ethyl (2E)-16-azatricyclo[9.4.1.02,10]hexadeca-2,12,14-triene-16-carboxylate (CID 156654356) is ethyl (2E)-16-azatricyclo[9.4.1.02,10]hexadeca-2,12,14-triene-16-carboxylate.
What is the SMILES notation for ethyl (2E)-16-azatricyclo[9.4.1.02,10]hexadeca-2,12,14-triene-16-carboxylate?
The canonical SMILES for ethyl (2E)-16-azatricyclo[9.4.1.02,10]hexadeca-2,12,14-triene-16-carboxylate is CCOC(=O)N1C2C=CC=CC1C1CCCCCC/C=C\12.
What is the InChIKey of ethyl (2E)-16-azatricyclo[9.4.1.02,10]hexadeca-2,12,14-triene-16-carboxylate?
The InChIKey is FXRMRVWFWYFAIY-GXDHUFHOSA-N. The full InChI is InChI=1S/C18H25NO2/c1-2-21-18(20)19-16-12-8-9-13-17(19)15-11-7-5-3-4-6-10-14(15)16/h8-10,12-13,15-17H,2-7,11H2,1H3/b14-10+.
What are the key properties of ethyl (2E)-16-azatricyclo[9.4.1.02,10]hexadeca-2,12,14-triene-16-carboxylate?
ethyl (2E)-16-azatricyclo[9.4.1.02,10]hexadeca-2,12,14-triene-16-carboxylate has a molecular weight of 287.40 g/mol, XLogP of 4.22, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-16-azatricyclo[9.4.1.02,10]hexadeca-2,12,14-triene-16-carboxylate is sourced from PubChem (CID 156654356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).