6-(1-azabicyclo[2.2.2]octan-3-yl)-6-azatricyclo[6.3.1.04,12]dodeca-1(12),4,8,10-tetraen-7-one;hydrochloride

C18H21ClN2O — CID 19769710

IUPAC6-(1-azabicyclo[2.2.2]octan-3-yl)-6-azatricyclo[6.3.1.04,12]dodeca-1(12),4,8,10-tetraen-7-one;hydrochloride
SMILESCl.O=c1c2cccc3c2c(cn1C1CN2CCC1CC2)CC3
InChIInChI=1S/C18H20N2O.ClH/c21-18-15-3-1-2-13-4-5-14(17(13)15)10-20(18)16-11-19-8-6-12(16)7-9-19;/h1-3,10,12,16H,4-9,11H2;1H
InChIKeyMSNXTOLVOKVGHL-UHFFFAOYSA-N
MW316.83 g/mol
LogP2.79
Rot. Bonds1

About 6-(1-azabicyclo[2.2.2]octan-3-yl)-6-azatricyclo[6.3.1.04,12]dodeca-1(12),4,8,10-tetraen-7-one;hydrochloride

6-(1-azabicyclo[2.2.2]octan-3-yl)-6-azatricyclo[6.3.1.04,12]dodeca-1(12),4,8,10-tetraen-7-one;hydrochloride (PubChem CID 19769710) has the molecular formula C18H21ClN2O and a molecular weight of 316.83 g/mol. Its IUPAC name is 6-(1-azabicyclo[2.2.2]octan-3-yl)-6-azatricyclo[6.3.1.04,12]dodeca-1(12),4,8,10-tetraen-7-one;hydrochloride.

Molecular Properties

Compound Name6-(1-azabicyclo[2.2.2]octan-3-yl)-6-azatricyclo[6.3.1.04,12]dodeca-1(12),4,8,10-tetraen-7-one;hydrochloride
PubChem CID19769710
Molecular FormulaC18H21ClN2O
Molecular Weight316.83 g/mol
Exact Mass316.13
IUPAC Name6-(1-azabicyclo[2.2.2]octan-3-yl)-6-azatricyclo[6.3.1.04,12]dodeca-1(12),4,8,10-tetraen-7-one;hydrochloride
SMILESCl.O=c1c2cccc3c2c(cn1C1CN2CCC1CC2)CC3
InChIInChI=1S/C18H20N2O.ClH/c21-18-15-3-1-2-13-4-5-14(17(13)15)10-20(18)16-11-19-8-6-12(16)7-9-19;/h1-3,10,12,16H,4-9,11H2;1H
InChIKeyMSNXTOLVOKVGHL-UHFFFAOYSA-N
XLogP2.79
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.83
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 6-(1-azabicyclo[2.2.2]octan-3-yl)-6-azatricyclo[6.3.1.04,12]dodeca-1(12),4,8,10-tetraen-7-one;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(1-azabicyclo[2.2.2]octan-3-yl)-6-azatricyclo[6.3.1.04,12]dodeca-1(12),4,8,10-tetraen-7-one;hydrochloride?
The IUPAC name of 6-(1-azabicyclo[2.2.2]octan-3-yl)-6-azatricyclo[6.3.1.04,12]dodeca-1(12),4,8,10-tetraen-7-one;hydrochloride (CID 19769710) is 6-(1-azabicyclo[2.2.2]octan-3-yl)-6-azatricyclo[6.3.1.04,12]dodeca-1(12),4,8,10-tetraen-7-one;hydrochloride.
What is the SMILES notation for 6-(1-azabicyclo[2.2.2]octan-3-yl)-6-azatricyclo[6.3.1.04,12]dodeca-1(12),4,8,10-tetraen-7-one;hydrochloride?
The canonical SMILES for 6-(1-azabicyclo[2.2.2]octan-3-yl)-6-azatricyclo[6.3.1.04,12]dodeca-1(12),4,8,10-tetraen-7-one;hydrochloride is Cl.O=c1c2cccc3c2c(cn1C1CN2CCC1CC2)CC3.
What is the InChIKey of 6-(1-azabicyclo[2.2.2]octan-3-yl)-6-azatricyclo[6.3.1.04,12]dodeca-1(12),4,8,10-tetraen-7-one;hydrochloride?
The InChIKey is MSNXTOLVOKVGHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O.ClH/c21-18-15-3-1-2-13-4-5-14(17(13)15)10-20(18)16-11-19-8-6-12(16)7-9-19;/h1-3,10,12,16H,4-9,11H2;1H.
What are the key properties of 6-(1-azabicyclo[2.2.2]octan-3-yl)-6-azatricyclo[6.3.1.04,12]dodeca-1(12),4,8,10-tetraen-7-one;hydrochloride?
6-(1-azabicyclo[2.2.2]octan-3-yl)-6-azatricyclo[6.3.1.04,12]dodeca-1(12),4,8,10-tetraen-7-one;hydrochloride has a molecular weight of 316.83 g/mol, XLogP of 2.79, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-azabicyclo[2.2.2]octan-3-yl)-6-azatricyclo[6.3.1.04,12]dodeca-1(12),4,8,10-tetraen-7-one;hydrochloride is sourced from PubChem (CID 19769710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).