1-[2-[[(2E)-2-(bromomethylidene)-6-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl]oxy]ethyl]piperidine

C23H26BrNO — CID 59770088

IUPAC1-[2-[[(2E)-2-(bromomethylidene)-6-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl]oxy]ethyl]piperidine
SMILESBr/C=C1\c2ccccc2CCc2cc(OCCN3CCCCC3)ccc21
InChIInChI=1S/C23H26BrNO/c24-17-23-21-7-3-2-6-18(21)8-9-19-16-20(10-11-22(19)23)26-15-14-25-12-4-1-5-13-25/h2-3,6-7,10-11,16-17H,1,4-5,8-9,12-15H2/b23-17+
InChIKeyDMVMDMMLENQGGD-HAVVHWLPSA-N
MW412.37 g/mol
LogP5.43
Rot. Bonds4

About 1-[2-[[(2E)-2-(bromomethylidene)-6-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl]oxy]ethyl]piperidine

1-[2-[[(2E)-2-(bromomethylidene)-6-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl]oxy]ethyl]piperidine (PubChem CID 59770088) has the molecular formula C23H26BrNO and a molecular weight of 412.37 g/mol. Its IUPAC name is 1-[2-[[(2E)-2-(bromomethylidene)-6-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl]oxy]ethyl]piperidine.

Molecular Properties

Compound Name1-[2-[[(2E)-2-(bromomethylidene)-6-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl]oxy]ethyl]piperidine
PubChem CID59770088
Molecular FormulaC23H26BrNO
Molecular Weight412.37 g/mol
Exact Mass411.12
IUPAC Name1-[2-[[(2E)-2-(bromomethylidene)-6-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl]oxy]ethyl]piperidine
SMILESBr/C=C1\c2ccccc2CCc2cc(OCCN3CCCCC3)ccc21
InChIInChI=1S/C23H26BrNO/c24-17-23-21-7-3-2-6-18(21)8-9-19-16-20(10-11-22(19)23)26-15-14-25-12-4-1-5-13-25/h2-3,6-7,10-11,16-17H,1,4-5,8-9,12-15H2/b23-17+
InChIKeyDMVMDMMLENQGGD-HAVVHWLPSA-N
XLogP5.43
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.37
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-[2-[[(2E)-2-(bromomethylidene)-6-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl]oxy]ethyl]piperidine with MolForge

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Related Compounds

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CID 59770363
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Frequently Asked Questions

What is the IUPAC name of 1-[2-[[(2E)-2-(bromomethylidene)-6-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl]oxy]ethyl]piperidine?
The IUPAC name of 1-[2-[[(2E)-2-(bromomethylidene)-6-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl]oxy]ethyl]piperidine (CID 59770088) is 1-[2-[[(2E)-2-(bromomethylidene)-6-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl]oxy]ethyl]piperidine.
What is the SMILES notation for 1-[2-[[(2E)-2-(bromomethylidene)-6-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl]oxy]ethyl]piperidine?
The canonical SMILES for 1-[2-[[(2E)-2-(bromomethylidene)-6-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl]oxy]ethyl]piperidine is Br/C=C1\c2ccccc2CCc2cc(OCCN3CCCCC3)ccc21.
What is the InChIKey of 1-[2-[[(2E)-2-(bromomethylidene)-6-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl]oxy]ethyl]piperidine?
The InChIKey is DMVMDMMLENQGGD-HAVVHWLPSA-N. The full InChI is InChI=1S/C23H26BrNO/c24-17-23-21-7-3-2-6-18(21)8-9-19-16-20(10-11-22(19)23)26-15-14-25-12-4-1-5-13-25/h2-3,6-7,10-11,16-17H,1,4-5,8-9,12-15H2/b23-17+.
What are the key properties of 1-[2-[[(2E)-2-(bromomethylidene)-6-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl]oxy]ethyl]piperidine?
1-[2-[[(2E)-2-(bromomethylidene)-6-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl]oxy]ethyl]piperidine has a molecular weight of 412.37 g/mol, XLogP of 5.43, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[(2E)-2-(bromomethylidene)-6-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl]oxy]ethyl]piperidine is sourced from PubChem (CID 59770088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).