4-(13-chloro-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,9,12,14-heptaenyl)-1-methylpiperidine

C21H22ClN — CID 13014681

IUPAC4-(13-chloro-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,9,12,14-heptaenyl)-1-methylpiperidine
SMILESCN1CCC(C2=Cc3cc(Cl)ccc3Cc3ccccc32)CC1
InChIInChI=1S/C21H22ClN/c1-23-10-8-15(9-11-23)21-14-18-13-19(22)7-6-16(18)12-17-4-2-3-5-20(17)21/h2-7,13-15H,8-12H2,1H3
InChIKeyZABVPBHKTKEJLW-UHFFFAOYSA-N
MW323.87 g/mol
LogP5.13
Rot. Bonds1

About 4-(13-chloro-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,9,12,14-heptaenyl)-1-methylpiperidine

4-(13-chloro-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,9,12,14-heptaenyl)-1-methylpiperidine (PubChem CID 13014681) has the molecular formula C21H22ClN and a molecular weight of 323.87 g/mol. Its IUPAC name is 4-(13-chloro-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,9,12,14-heptaenyl)-1-methylpiperidine.

Molecular Properties

Compound Name4-(13-chloro-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,9,12,14-heptaenyl)-1-methylpiperidine
PubChem CID13014681
Molecular FormulaC21H22ClN
Molecular Weight323.87 g/mol
Exact Mass323.14
IUPAC Name4-(13-chloro-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,9,12,14-heptaenyl)-1-methylpiperidine
SMILESCN1CCC(C2=Cc3cc(Cl)ccc3Cc3ccccc32)CC1
InChIInChI=1S/C21H22ClN/c1-23-10-8-15(9-11-23)21-14-18-13-19(22)7-6-16(18)12-17-4-2-3-5-20(17)21/h2-7,13-15H,8-12H2,1H3
InChIKeyZABVPBHKTKEJLW-UHFFFAOYSA-N
XLogP5.13
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.87
LogP ≤ 55.13
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-(13-chloro-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,9,12,14-heptaenyl)-1-methylpiperidine?
The IUPAC name of 4-(13-chloro-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,9,12,14-heptaenyl)-1-methylpiperidine (CID 13014681) is 4-(13-chloro-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,9,12,14-heptaenyl)-1-methylpiperidine.
What is the SMILES notation for 4-(13-chloro-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,9,12,14-heptaenyl)-1-methylpiperidine?
The canonical SMILES for 4-(13-chloro-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,9,12,14-heptaenyl)-1-methylpiperidine is CN1CCC(C2=Cc3cc(Cl)ccc3Cc3ccccc32)CC1.
What is the InChIKey of 4-(13-chloro-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,9,12,14-heptaenyl)-1-methylpiperidine?
The InChIKey is ZABVPBHKTKEJLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN/c1-23-10-8-15(9-11-23)21-14-18-13-19(22)7-6-16(18)12-17-4-2-3-5-20(17)21/h2-7,13-15H,8-12H2,1H3.
What are the key properties of 4-(13-chloro-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,9,12,14-heptaenyl)-1-methylpiperidine?
4-(13-chloro-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,9,12,14-heptaenyl)-1-methylpiperidine has a molecular weight of 323.87 g/mol, XLogP of 5.13, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(13-chloro-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,9,12,14-heptaenyl)-1-methylpiperidine is sourced from PubChem (CID 13014681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).