1-(9-methyl-8-oxatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-yl)piperidine;hydrochloride

C18H26ClNO — CID 12875866

IUPAC1-(9-methyl-8-oxatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-yl)piperidine;hydrochloride
SMILESCC12CC(CC(N3CCCCC3)C1)c1ccccc1O2.Cl
InChIInChI=1S/C18H25NO.ClH/c1-18-12-14(16-7-3-4-8-17(16)20-18)11-15(13-18)19-9-5-2-6-10-19;/h3-4,7-8,14-15H,2,5-6,9-13H2,1H3;1H
InChIKeyTWJABGPGSKRWPQ-UHFFFAOYSA-N
MW307.86 g/mol
LogP4.38
Rot. Bonds1

About 1-(9-methyl-8-oxatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-yl)piperidine;hydrochloride

1-(9-methyl-8-oxatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-yl)piperidine;hydrochloride (PubChem CID 12875866) has the molecular formula C18H26ClNO and a molecular weight of 307.86 g/mol. Its IUPAC name is 1-(9-methyl-8-oxatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-yl)piperidine;hydrochloride.

Molecular Properties

Compound Name1-(9-methyl-8-oxatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-yl)piperidine;hydrochloride
PubChem CID12875866
Molecular FormulaC18H26ClNO
Molecular Weight307.86 g/mol
Exact Mass307.17
IUPAC Name1-(9-methyl-8-oxatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-yl)piperidine;hydrochloride
SMILESCC12CC(CC(N3CCCCC3)C1)c1ccccc1O2.Cl
InChIInChI=1S/C18H25NO.ClH/c1-18-12-14(16-7-3-4-8-17(16)20-18)11-15(13-18)19-9-5-2-6-10-19;/h3-4,7-8,14-15H,2,5-6,9-13H2,1H3;1H
InChIKeyTWJABGPGSKRWPQ-UHFFFAOYSA-N
XLogP4.38
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.86
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(9-methyl-8-oxatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-yl)piperidine;hydrochloride?
The IUPAC name of 1-(9-methyl-8-oxatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-yl)piperidine;hydrochloride (CID 12875866) is 1-(9-methyl-8-oxatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-yl)piperidine;hydrochloride.
What is the SMILES notation for 1-(9-methyl-8-oxatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-yl)piperidine;hydrochloride?
The canonical SMILES for 1-(9-methyl-8-oxatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-yl)piperidine;hydrochloride is CC12CC(CC(N3CCCCC3)C1)c1ccccc1O2.Cl.
What is the InChIKey of 1-(9-methyl-8-oxatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-yl)piperidine;hydrochloride?
The InChIKey is TWJABGPGSKRWPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO.ClH/c1-18-12-14(16-7-3-4-8-17(16)20-18)11-15(13-18)19-9-5-2-6-10-19;/h3-4,7-8,14-15H,2,5-6,9-13H2,1H3;1H.
What are the key properties of 1-(9-methyl-8-oxatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-yl)piperidine;hydrochloride?
1-(9-methyl-8-oxatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-yl)piperidine;hydrochloride has a molecular weight of 307.86 g/mol, XLogP of 4.38, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(9-methyl-8-oxatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-yl)piperidine;hydrochloride is sourced from PubChem (CID 12875866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).