ethyl 4-(13,14-dichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-ylidene)piperidine-1-carboxylate

C22H22Cl2N2O2 — CID 14885603

IUPACethyl 4-(13,14-dichloro-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(=C2c3cc(Cl)c(Cl)cc3CCc3cccnc32)CC1
InChIInChI=1S/C22H22Cl2N2O2/c1-2-28-22(27)26-10-7-14(8-11-26)20-17-13-19(24)18(23)12-16(17)6-5-15-4-3-9-25-21(15)20/h3-4,9,12-13H,2,5-8,10-11H2,1H3
InChIKeyAPMQRQHXBCYEQZ-UHFFFAOYSA-N
MW417.34 g/mol
LogP5.54
Rot. Bonds1

About ethyl 4-(13,14-dichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-ylidene)piperidine-1-carboxylate

ethyl 4-(13,14-dichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-ylidene)piperidine-1-carboxylate (PubChem CID 14885603) has the molecular formula C22H22Cl2N2O2 and a molecular weight of 417.34 g/mol. Its IUPAC name is ethyl 4-(13,14-dichloro-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-(13,14-dichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-ylidene)piperidine-1-carboxylate
PubChem CID14885603
Molecular FormulaC22H22Cl2N2O2
Molecular Weight417.34 g/mol
Exact Mass416.11
IUPAC Nameethyl 4-(13,14-dichloro-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(=C2c3cc(Cl)c(Cl)cc3CCc3cccnc32)CC1
InChIInChI=1S/C22H22Cl2N2O2/c1-2-28-22(27)26-10-7-14(8-11-26)20-17-13-19(24)18(23)12-16(17)6-5-15-4-3-9-25-21(15)20/h3-4,9,12-13H,2,5-8,10-11H2,1H3
InChIKeyAPMQRQHXBCYEQZ-UHFFFAOYSA-N
XLogP5.54
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.34
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze ethyl 4-(13,14-dichloro-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-(13,14-dichloro-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-(13,14-dichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-ylidene)piperidine-1-carboxylate (CID 14885603) is ethyl 4-(13,14-dichloro-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-(13,14-dichloro-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-(13,14-dichloro-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(=C2c3cc(Cl)c(Cl)cc3CCc3cccnc32)CC1.
What is the InChIKey of ethyl 4-(13,14-dichloro-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 APMQRQHXBCYEQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22Cl2N2O2/c1-2-28-22(27)26-10-7-14(8-11-26)20-17-13-19(24)18(23)12-16(17)6-5-15-4-3-9-25-21(15)20/h3-4,9,12-13H,2,5-8,10-11H2,1H3.
What are the key properties of ethyl 4-(13,14-dichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-ylidene)piperidine-1-carboxylate?
ethyl 4-(13,14-dichloro-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 417.34 g/mol, XLogP of 5.54, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(13,14-dichloro-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 14885603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).