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

C21H22ClN — CID 13014683

IUPAC1-(13-chloro-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,9,12,14-heptaenyl)-4-methylpiperidine
SMILESCC1CCN(C2=Cc3cc(Cl)ccc3Cc3ccccc32)CC1
InChIInChI=1S/C21H22ClN/c1-15-8-10-23(11-9-15)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
InChIKeyAENACYRRZFSOSG-UHFFFAOYSA-N
MW323.87 g/mol
LogP5.47
Rot. Bonds1

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

1-(13-chloro-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,9,12,14-heptaenyl)-4-methylpiperidine (PubChem CID 13014683) has the molecular formula C21H22ClN and a molecular weight of 323.87 g/mol. Its IUPAC name is 1-(13-chloro-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,9,12,14-heptaenyl)-4-methylpiperidine.

Molecular Properties

Compound Name1-(13-chloro-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,9,12,14-heptaenyl)-4-methylpiperidine
PubChem CID13014683
Molecular FormulaC21H22ClN
Molecular Weight323.87 g/mol
Exact Mass323.14
IUPAC Name1-(13-chloro-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,9,12,14-heptaenyl)-4-methylpiperidine
SMILESCC1CCN(C2=Cc3cc(Cl)ccc3Cc3ccccc32)CC1
InChIInChI=1S/C21H22ClN/c1-15-8-10-23(11-9-15)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
InChIKeyAENACYRRZFSOSG-UHFFFAOYSA-N
XLogP5.47
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 ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

Chlorcyclizine
CID 2710
Chlorcyclizine Hydrochloride
CID 62413
Zicronapine
CID 11465618
A 31472
CID 3038603
A 23887
CID 3039881
Zicronapine-D8
CID 71498955
Chlorcyclizine, (R)-
CID 688438
1-(8-Chloro-5H-dibenzo[a,d]cyclohepten-10-yl)-4-methyl-piperazine
CID 13014692
(6S,10bR)-9-chloro-6-phenyl-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline;hydrobromide
CID 13903120
Chlorcyclizine, (S)-
CID 688437
1-(Bis(4-chlorophenyl)methyl)-4-methylpiperazine
CID 3065515
4-(4-chlorophenyl)-2,7-dimethyl-3,4-dihydro-1H-isoquinoline
CID 9795462

Frequently Asked Questions

What is the IUPAC name of 1-(13-chloro-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,9,12,14-heptaenyl)-4-methylpiperidine?
The IUPAC name of 1-(13-chloro-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,9,12,14-heptaenyl)-4-methylpiperidine (CID 13014683) is 1-(13-chloro-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,9,12,14-heptaenyl)-4-methylpiperidine.
What is the SMILES notation for 1-(13-chloro-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,9,12,14-heptaenyl)-4-methylpiperidine?
The canonical SMILES for 1-(13-chloro-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,9,12,14-heptaenyl)-4-methylpiperidine is CC1CCN(C2=Cc3cc(Cl)ccc3Cc3ccccc32)CC1.
What is the InChIKey of 1-(13-chloro-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,9,12,14-heptaenyl)-4-methylpiperidine?
The InChIKey is AENACYRRZFSOSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN/c1-15-8-10-23(11-9-15)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 1-(13-chloro-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,9,12,14-heptaenyl)-4-methylpiperidine?
1-(13-chloro-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,9,12,14-heptaenyl)-4-methylpiperidine has a molecular weight of 323.87 g/mol, XLogP of 5.47, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(13-chloro-9-tricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,9,12,14-heptaenyl)-4-methylpiperidine is sourced from PubChem (CID 13014683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).