ethyl (2E)-2-cyano-2-[8-(3,4,5-trimethoxyphenyl)-8-azabicyclo[3.2.1]octan-2-ylidene]acetate

C21H26N2O5 — CID 70419314

IUPACethyl (2E)-2-cyano-2-[8-(3,4,5-trimethoxyphenyl)-8-azabicyclo[3.2.1]octan-2-ylidene]acetate
SMILESCCOC(=O)/C(C#N)=C1\CCC2CCC1N2c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C21H26N2O5/c1-5-28-21(24)16(12-22)15-8-6-13-7-9-17(15)23(13)14-10-18(25-2)20(27-4)19(11-14)26-3/h10-11,13,17H,5-9H2,1-4H3/b16-15+
InChIKeyZANCDTAJIVNEOO-FOCLMDBBSA-N
MW386.45 g/mol
LogP3.23
Rot. Bonds6

About ethyl (2E)-2-cyano-2-[8-(3,4,5-trimethoxyphenyl)-8-azabicyclo[3.2.1]octan-2-ylidene]acetate

ethyl (2E)-2-cyano-2-[8-(3,4,5-trimethoxyphenyl)-8-azabicyclo[3.2.1]octan-2-ylidene]acetate (PubChem CID 70419314) has the molecular formula C21H26N2O5 and a molecular weight of 386.45 g/mol. Its IUPAC name is ethyl (2E)-2-cyano-2-[8-(3,4,5-trimethoxyphenyl)-8-azabicyclo[3.2.1]octan-2-ylidene]acetate.

Molecular Properties

Compound Nameethyl (2E)-2-cyano-2-[8-(3,4,5-trimethoxyphenyl)-8-azabicyclo[3.2.1]octan-2-ylidene]acetate
PubChem CID70419314
Molecular FormulaC21H26N2O5
Molecular Weight386.45 g/mol
Exact Mass386.18
IUPAC Nameethyl (2E)-2-cyano-2-[8-(3,4,5-trimethoxyphenyl)-8-azabicyclo[3.2.1]octan-2-ylidene]acetate
SMILESCCOC(=O)/C(C#N)=C1\CCC2CCC1N2c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C21H26N2O5/c1-5-28-21(24)16(12-22)15-8-6-13-7-9-17(15)23(13)14-10-18(25-2)20(27-4)19(11-14)26-3/h10-11,13,17H,5-9H2,1-4H3/b16-15+
InChIKeyZANCDTAJIVNEOO-FOCLMDBBSA-N
XLogP3.23
TPSA81.02 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-cyano-2-[8-(3,4,5-trimethoxyphenyl)-8-azabicyclo[3.2.1]octan-2-ylidene]acetate?
The IUPAC name of ethyl (2E)-2-cyano-2-[8-(3,4,5-trimethoxyphenyl)-8-azabicyclo[3.2.1]octan-2-ylidene]acetate (CID 70419314) is ethyl (2E)-2-cyano-2-[8-(3,4,5-trimethoxyphenyl)-8-azabicyclo[3.2.1]octan-2-ylidene]acetate.
What is the SMILES notation for ethyl (2E)-2-cyano-2-[8-(3,4,5-trimethoxyphenyl)-8-azabicyclo[3.2.1]octan-2-ylidene]acetate?
The canonical SMILES for ethyl (2E)-2-cyano-2-[8-(3,4,5-trimethoxyphenyl)-8-azabicyclo[3.2.1]octan-2-ylidene]acetate is CCOC(=O)/C(C#N)=C1\CCC2CCC1N2c1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of ethyl (2E)-2-cyano-2-[8-(3,4,5-trimethoxyphenyl)-8-azabicyclo[3.2.1]octan-2-ylidene]acetate?
The InChIKey is ZANCDTAJIVNEOO-FOCLMDBBSA-N. The full InChI is InChI=1S/C21H26N2O5/c1-5-28-21(24)16(12-22)15-8-6-13-7-9-17(15)23(13)14-10-18(25-2)20(27-4)19(11-14)26-3/h10-11,13,17H,5-9H2,1-4H3/b16-15+.
What are the key properties of ethyl (2E)-2-cyano-2-[8-(3,4,5-trimethoxyphenyl)-8-azabicyclo[3.2.1]octan-2-ylidene]acetate?
ethyl (2E)-2-cyano-2-[8-(3,4,5-trimethoxyphenyl)-8-azabicyclo[3.2.1]octan-2-ylidene]acetate has a molecular weight of 386.45 g/mol, XLogP of 3.23, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-cyano-2-[8-(3,4,5-trimethoxyphenyl)-8-azabicyclo[3.2.1]octan-2-ylidene]acetate is sourced from PubChem (CID 70419314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).