6,12-dimethyl-17-oxa-14-azahexacyclo[10.6.3.15,8.01,11.02,8.014,18]docosan-7-one;hydrochloride

C22H34ClNO2 — CID 3048845

IUPAC6,12-dimethyl-17-oxa-14-azahexacyclo[10.6.3.15,8.01,11.02,8.014,18]docosan-7-one;hydrochloride
SMILESCC1C(=O)C23CCC4C5(C)CCCC4(C4OCCN4C5)C2CCC1C3.Cl
InChIInChI=1S/C22H33NO2.ClH/c1-14-15-4-5-17-21(12-15,18(14)24)9-6-16-20(2)7-3-8-22(16,17)19-23(13-20)10-11-25-19;/h14-17,19H,3-13H2,1-2H3;1H
InChIKeyHIJLYZDXOXSVIY-UHFFFAOYSA-N
MW379.97 g/mol
LogP4.29
Rot. Bonds

About 6,12-dimethyl-17-oxa-14-azahexacyclo[10.6.3.15,8.01,11.02,8.014,18]docosan-7-one;hydrochloride

6,12-dimethyl-17-oxa-14-azahexacyclo[10.6.3.15,8.01,11.02,8.014,18]docosan-7-one;hydrochloride (PubChem CID 3048845) has the molecular formula C22H34ClNO2 and a molecular weight of 379.97 g/mol. Its IUPAC name is 6,12-dimethyl-17-oxa-14-azahexacyclo[10.6.3.15,8.01,11.02,8.014,18]docosan-7-one;hydrochloride.

Molecular Properties

Compound Name6,12-dimethyl-17-oxa-14-azahexacyclo[10.6.3.15,8.01,11.02,8.014,18]docosan-7-one;hydrochloride
PubChem CID3048845
Molecular FormulaC22H34ClNO2
Molecular Weight379.97 g/mol
Exact Mass379.23
IUPAC Name6,12-dimethyl-17-oxa-14-azahexacyclo[10.6.3.15,8.01,11.02,8.014,18]docosan-7-one;hydrochloride
SMILESCC1C(=O)C23CCC4C5(C)CCCC4(C4OCCN4C5)C2CCC1C3.Cl
InChIInChI=1S/C22H33NO2.ClH/c1-14-15-4-5-17-21(12-15,18(14)24)9-6-16-20(2)7-3-8-22(16,17)19-23(13-20)10-11-25-19;/h14-17,19H,3-13H2,1-2H3;1H
InChIKeyHIJLYZDXOXSVIY-UHFFFAOYSA-N
XLogP4.29
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.97
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6,12-dimethyl-17-oxa-14-azahexacyclo[10.6.3.15,8.01,11.02,8.014,18]docosan-7-one;hydrochloride?
The IUPAC name of 6,12-dimethyl-17-oxa-14-azahexacyclo[10.6.3.15,8.01,11.02,8.014,18]docosan-7-one;hydrochloride (CID 3048845) is 6,12-dimethyl-17-oxa-14-azahexacyclo[10.6.3.15,8.01,11.02,8.014,18]docosan-7-one;hydrochloride.
What is the SMILES notation for 6,12-dimethyl-17-oxa-14-azahexacyclo[10.6.3.15,8.01,11.02,8.014,18]docosan-7-one;hydrochloride?
The canonical SMILES for 6,12-dimethyl-17-oxa-14-azahexacyclo[10.6.3.15,8.01,11.02,8.014,18]docosan-7-one;hydrochloride is CC1C(=O)C23CCC4C5(C)CCCC4(C4OCCN4C5)C2CCC1C3.Cl.
What is the InChIKey of 6,12-dimethyl-17-oxa-14-azahexacyclo[10.6.3.15,8.01,11.02,8.014,18]docosan-7-one;hydrochloride?
The InChIKey is HIJLYZDXOXSVIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33NO2.ClH/c1-14-15-4-5-17-21(12-15,18(14)24)9-6-16-20(2)7-3-8-22(16,17)19-23(13-20)10-11-25-19;/h14-17,19H,3-13H2,1-2H3;1H.
What are the key properties of 6,12-dimethyl-17-oxa-14-azahexacyclo[10.6.3.15,8.01,11.02,8.014,18]docosan-7-one;hydrochloride?
6,12-dimethyl-17-oxa-14-azahexacyclo[10.6.3.15,8.01,11.02,8.014,18]docosan-7-one;hydrochloride has a molecular weight of 379.97 g/mol, XLogP of 4.29, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,12-dimethyl-17-oxa-14-azahexacyclo[10.6.3.15,8.01,11.02,8.014,18]docosan-7-one;hydrochloride is sourced from PubChem (CID 3048845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).