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

C22H22BrCl2N3O2 — CID 15452552

IUPACethyl 4-(14-amino-6-bromo-13,15-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(=C2c3ncc(Br)cc3CCc3cc(Cl)c(N)c(Cl)c32)CC1
InChIInChI=1S/C22H22BrCl2N3O2/c1-2-30-22(29)28-7-5-12(6-8-28)18-17-13(10-16(24)20(26)19(17)25)3-4-14-9-15(23)11-27-21(14)18/h9-11H,2-8,26H2,1H3
InChIKeySFCCLHQUONHQBZ-UHFFFAOYSA-N
MW511.25 g/mol
LogP5.89
Rot. Bonds1

About ethyl 4-(14-amino-6-bromo-13,15-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-(14-amino-6-bromo-13,15-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 15452552) has the molecular formula C22H22BrCl2N3O2 and a molecular weight of 511.25 g/mol. Its IUPAC name is ethyl 4-(14-amino-6-bromo-13,15-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-(14-amino-6-bromo-13,15-dichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-ylidene)piperidine-1-carboxylate
PubChem CID15452552
Molecular FormulaC22H22BrCl2N3O2
Molecular Weight511.25 g/mol
Exact Mass509.03
IUPAC Nameethyl 4-(14-amino-6-bromo-13,15-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(=C2c3ncc(Br)cc3CCc3cc(Cl)c(N)c(Cl)c32)CC1
InChIInChI=1S/C22H22BrCl2N3O2/c1-2-30-22(29)28-7-5-12(6-8-28)18-17-13(10-16(24)20(26)19(17)25)3-4-14-9-15(23)11-27-21(14)18/h9-11H,2-8,26H2,1H3
InChIKeySFCCLHQUONHQBZ-UHFFFAOYSA-N
XLogP5.89
TPSA68.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.25
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 4-(14-amino-6-bromo-13,15-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-(14-amino-6-bromo-13,15-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-(14-amino-6-bromo-13,15-dichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-ylidene)piperidine-1-carboxylate (CID 15452552) is ethyl 4-(14-amino-6-bromo-13,15-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-(14-amino-6-bromo-13,15-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-(14-amino-6-bromo-13,15-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(=C2c3ncc(Br)cc3CCc3cc(Cl)c(N)c(Cl)c32)CC1.
What is the InChIKey of ethyl 4-(14-amino-6-bromo-13,15-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 SFCCLHQUONHQBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrCl2N3O2/c1-2-30-22(29)28-7-5-12(6-8-28)18-17-13(10-16(24)20(26)19(17)25)3-4-14-9-15(23)11-27-21(14)18/h9-11H,2-8,26H2,1H3.
What are the key properties of ethyl 4-(14-amino-6-bromo-13,15-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-(14-amino-6-bromo-13,15-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 511.25 g/mol, XLogP of 5.89, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(14-amino-6-bromo-13,15-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 15452552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).