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

C26H23ClN2O2 — CID 18337327

IUPACphenyl 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidine-1-carboxylate
SMILESO=C(Oc1ccccc1)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1
InChIInChI=1S/C26H23ClN2O2/c27-21-10-11-23-20(17-21)9-8-19-5-4-14-28-25(19)24(23)18-12-15-29(16-13-18)26(30)31-22-6-2-1-3-7-22/h1-7,10-11,14,17H,8-9,12-13,15-16H2
InChIKeyDMMQCXMHHCHCSB-UHFFFAOYSA-N
MW430.94 g/mol
LogP5.93
Rot. Bonds1

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

phenyl 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidine-1-carboxylate (PubChem CID 18337327) has the molecular formula C26H23ClN2O2 and a molecular weight of 430.94 g/mol. Its IUPAC name is phenyl 4-(13-chloro-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 Namephenyl 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidine-1-carboxylate
PubChem CID18337327
Molecular FormulaC26H23ClN2O2
Molecular Weight430.94 g/mol
Exact Mass430.14
IUPAC Namephenyl 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidine-1-carboxylate
SMILESO=C(Oc1ccccc1)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1
InChIInChI=1S/C26H23ClN2O2/c27-21-10-11-23-20(17-21)9-8-19-5-4-14-28-25(19)24(23)18-12-15-29(16-13-18)26(30)31-22-6-2-1-3-7-22/h1-7,10-11,14,17H,8-9,12-13,15-16H2
InChIKeyDMMQCXMHHCHCSB-UHFFFAOYSA-N
XLogP5.93
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.94
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze phenyl 4-(13-chloro-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 phenyl 4-(13-chloro-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 phenyl 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidine-1-carboxylate (CID 18337327) is phenyl 4-(13-chloro-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 phenyl 4-(13-chloro-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 phenyl 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidine-1-carboxylate is O=C(Oc1ccccc1)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1.
What is the InChIKey of phenyl 4-(13-chloro-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 DMMQCXMHHCHCSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClN2O2/c27-21-10-11-23-20(17-21)9-8-19-5-4-14-28-25(19)24(23)18-12-15-29(16-13-18)26(30)31-22-6-2-1-3-7-22/h1-7,10-11,14,17H,8-9,12-13,15-16H2.
What are the key properties of phenyl 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidine-1-carboxylate?
phenyl 4-(13-chloro-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 430.94 g/mol, XLogP of 5.93, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 4-(13-chloro-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 18337327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).