ethyl 4-(13-cyano-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidine-1-carboxylate

C23H23N3O2 — CID 19747296

IUPACethyl 4-(13-cyano-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(=C2c3ccc(C#N)cc3CCc3cccnc32)CC1
InChIInChI=1S/C23H23N3O2/c1-2-28-23(27)26-12-9-17(10-13-26)21-20-8-5-16(15-24)14-19(20)7-6-18-4-3-11-25-22(18)21/h3-5,8,11,14H,2,6-7,9-10,12-13H2,1H3
InChIKeyGANAVTAKIFLBJO-UHFFFAOYSA-N
MW373.46 g/mol
LogP4.11
Rot. Bonds1

About ethyl 4-(13-cyano-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidine-1-carboxylate

ethyl 4-(13-cyano-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidine-1-carboxylate (PubChem CID 19747296) has the molecular formula C23H23N3O2 and a molecular weight of 373.46 g/mol. Its IUPAC name is ethyl 4-(13-cyano-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(13-cyano-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidine-1-carboxylate
PubChem CID19747296
Molecular FormulaC23H23N3O2
Molecular Weight373.46 g/mol
Exact Mass373.18
IUPAC Nameethyl 4-(13-cyano-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(=C2c3ccc(C#N)cc3CCc3cccnc32)CC1
InChIInChI=1S/C23H23N3O2/c1-2-28-23(27)26-12-9-17(10-13-26)21-20-8-5-16(15-24)14-19(20)7-6-18-4-3-11-25-22(18)21/h3-5,8,11,14H,2,6-7,9-10,12-13H2,1H3
InChIKeyGANAVTAKIFLBJO-UHFFFAOYSA-N
XLogP4.11
TPSA66.22 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.46
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 4-(13-cyano-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(13-cyano-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidine-1-carboxylate?
The IUPAC name of ethyl 4-(13-cyano-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidine-1-carboxylate (CID 19747296) is ethyl 4-(13-cyano-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-(13-cyano-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-(13-cyano-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidine-1-carboxylate is CCOC(=O)N1CCC(=C2c3ccc(C#N)cc3CCc3cccnc32)CC1.
What is the InChIKey of ethyl 4-(13-cyano-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidine-1-carboxylate?
The InChIKey is GANAVTAKIFLBJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O2/c1-2-28-23(27)26-12-9-17(10-13-26)21-20-8-5-16(15-24)14-19(20)7-6-18-4-3-11-25-22(18)21/h3-5,8,11,14H,2,6-7,9-10,12-13H2,1H3.
What are the key properties of ethyl 4-(13-cyano-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidine-1-carboxylate?
ethyl 4-(13-cyano-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidine-1-carboxylate has a molecular weight of 373.46 g/mol, XLogP of 4.11, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(13-cyano-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidine-1-carboxylate is sourced from PubChem (CID 19747296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).