4-(5-bromo-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl)-1-methylpiperidine

C21H22BrN — CID 13404245

IUPAC4-(5-bromo-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl)-1-methylpiperidine
SMILESCN1CCC(C2c3ccccc3C=Cc3ccc(Br)cc32)CC1
InChIInChI=1S/C21H22BrN/c1-23-12-10-17(11-13-23)21-19-5-3-2-4-15(19)6-7-16-8-9-18(22)14-20(16)21/h2-9,14,17,21H,10-13H2,1H3
InChIKeyPKRVXMILHLIRNC-UHFFFAOYSA-N
MW368.32 g/mol
LogP5.41
Rot. Bonds1

About 4-(5-bromo-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl)-1-methylpiperidine

4-(5-bromo-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl)-1-methylpiperidine (PubChem CID 13404245) has the molecular formula C21H22BrN and a molecular weight of 368.32 g/mol. Its IUPAC name is 4-(5-bromo-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl)-1-methylpiperidine.

Molecular Properties

Compound Name4-(5-bromo-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl)-1-methylpiperidine
PubChem CID13404245
Molecular FormulaC21H22BrN
Molecular Weight368.32 g/mol
Exact Mass367.09
IUPAC Name4-(5-bromo-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl)-1-methylpiperidine
SMILESCN1CCC(C2c3ccccc3C=Cc3ccc(Br)cc32)CC1
InChIInChI=1S/C21H22BrN/c1-23-12-10-17(11-13-23)21-19-5-3-2-4-15(19)6-7-16-8-9-18(22)14-20(16)21/h2-9,14,17,21H,10-13H2,1H3
InChIKeyPKRVXMILHLIRNC-UHFFFAOYSA-N
XLogP5.41
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.32
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(5-bromo-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl)-1-methylpiperidine?
The IUPAC name of 4-(5-bromo-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl)-1-methylpiperidine (CID 13404245) is 4-(5-bromo-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl)-1-methylpiperidine.
What is the SMILES notation for 4-(5-bromo-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl)-1-methylpiperidine?
The canonical SMILES for 4-(5-bromo-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl)-1-methylpiperidine is CN1CCC(C2c3ccccc3C=Cc3ccc(Br)cc32)CC1.
What is the InChIKey of 4-(5-bromo-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl)-1-methylpiperidine?
The InChIKey is PKRVXMILHLIRNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrN/c1-23-12-10-17(11-13-23)21-19-5-3-2-4-15(19)6-7-16-8-9-18(22)14-20(16)21/h2-9,14,17,21H,10-13H2,1H3.
What are the key properties of 4-(5-bromo-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl)-1-methylpiperidine?
4-(5-bromo-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl)-1-methylpiperidine has a molecular weight of 368.32 g/mol, XLogP of 5.41, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-bromo-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl)-1-methylpiperidine is sourced from PubChem (CID 13404245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).