ethyl 4-(4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-ylidene)piperidine-1-carboxylate

C22H24N2O2 — CID 12884174

IUPACethyl 4-(4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-ylidene)piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(=C2c3ccccc3CCc3cccnc32)CC1
InChIInChI=1S/C22H24N2O2/c1-2-26-22(25)24-14-11-17(12-15-24)20-19-8-4-3-6-16(19)9-10-18-7-5-13-23-21(18)20/h3-8,13H,2,9-12,14-15H2,1H3
InChIKeyYVMQUVFVYIFGLY-UHFFFAOYSA-N
MW348.45 g/mol
LogP4.23
Rot. Bonds1

About ethyl 4-(4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-ylidene)piperidine-1-carboxylate

ethyl 4-(4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-ylidene)piperidine-1-carboxylate (PubChem CID 12884174) has the molecular formula C22H24N2O2 and a molecular weight of 348.45 g/mol. Its IUPAC name is ethyl 4-(4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-ylidene)piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-ylidene)piperidine-1-carboxylate
PubChem CID12884174
Molecular FormulaC22H24N2O2
Molecular Weight348.45 g/mol
Exact Mass348.18
IUPAC Nameethyl 4-(4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-ylidene)piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(=C2c3ccccc3CCc3cccnc32)CC1
InChIInChI=1S/C22H24N2O2/c1-2-26-22(25)24-14-11-17(12-15-24)20-19-8-4-3-6-16(19)9-10-18-7-5-13-23-21(18)20/h3-8,13H,2,9-12,14-15H2,1H3
InChIKeyYVMQUVFVYIFGLY-UHFFFAOYSA-N
XLogP4.23
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze ethyl 4-(4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-ylidene)piperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-ylidene)piperidine-1-carboxylate?
The IUPAC name of ethyl 4-(4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-ylidene)piperidine-1-carboxylate (CID 12884174) is ethyl 4-(4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-ylidene)piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-(4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-ylidene)piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-(4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-ylidene)piperidine-1-carboxylate is CCOC(=O)N1CCC(=C2c3ccccc3CCc3cccnc32)CC1.
What is the InChIKey of ethyl 4-(4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-ylidene)piperidine-1-carboxylate?
The InChIKey is YVMQUVFVYIFGLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O2/c1-2-26-22(25)24-14-11-17(12-15-24)20-19-8-4-3-6-16(19)9-10-18-7-5-13-23-21(18)20/h3-8,13H,2,9-12,14-15H2,1H3.
What are the key properties of ethyl 4-(4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-ylidene)piperidine-1-carboxylate?
ethyl 4-(4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-ylidene)piperidine-1-carboxylate has a molecular weight of 348.45 g/mol, XLogP of 4.23, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-ylidene)piperidine-1-carboxylate is sourced from PubChem (CID 12884174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).