1-azabicyclo[2.2.2]octane;2-(2-methylpropyl)-2,3,6-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-7-one

C20H28N4O — CID 143915193

IUPAC1-azabicyclo[2.2.2]octane;2-(2-methylpropyl)-2,3,6-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-7-one
SMILESC1CN2CCC1CC2.CC(C)Cn1nc2c3c(cccc31)C(=O)NC2
InChIInChI=1S/C13H15N3O.C7H13N/c1-8(2)7-16-11-5-3-4-9-12(11)10(15-16)6-14-13(9)17;1-4-8-5-2-7(1)3-6-8/h3-5,8H,6-7H2,1-2H3,(H,14,17);7H,1-6H2
InChIKeyAVAQJDXIJSPWAC-UHFFFAOYSA-N
MW340.47 g/mol
LogP3.04
Rot. Bonds2

About 1-azabicyclo[2.2.2]octane;2-(2-methylpropyl)-2,3,6-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-7-one

1-azabicyclo[2.2.2]octane;2-(2-methylpropyl)-2,3,6-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-7-one (PubChem CID 143915193) has the molecular formula C20H28N4O and a molecular weight of 340.47 g/mol. Its IUPAC name is 1-azabicyclo[2.2.2]octane;2-(2-methylpropyl)-2,3,6-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-7-one.

Molecular Properties

Compound Name1-azabicyclo[2.2.2]octane;2-(2-methylpropyl)-2,3,6-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-7-one
PubChem CID143915193
Molecular FormulaC20H28N4O
Molecular Weight340.47 g/mol
Exact Mass340.23
IUPAC Name1-azabicyclo[2.2.2]octane;2-(2-methylpropyl)-2,3,6-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-7-one
SMILESC1CN2CCC1CC2.CC(C)Cn1nc2c3c(cccc31)C(=O)NC2
InChIInChI=1S/C13H15N3O.C7H13N/c1-8(2)7-16-11-5-3-4-9-12(11)10(15-16)6-14-13(9)17;1-4-8-5-2-7(1)3-6-8/h3-5,8H,6-7H2,1-2H3,(H,14,17);7H,1-6H2
InChIKeyAVAQJDXIJSPWAC-UHFFFAOYSA-N
XLogP3.04
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.47
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-azabicyclo[2.2.2]octane;2-(2-methylpropyl)-2,3,6-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-azabicyclo[2.2.2]octane;2-(2-methylpropyl)-2,3,6-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-7-one?
The IUPAC name of 1-azabicyclo[2.2.2]octane;2-(2-methylpropyl)-2,3,6-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-7-one (CID 143915193) is 1-azabicyclo[2.2.2]octane;2-(2-methylpropyl)-2,3,6-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-7-one.
What is the SMILES notation for 1-azabicyclo[2.2.2]octane;2-(2-methylpropyl)-2,3,6-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-7-one?
The canonical SMILES for 1-azabicyclo[2.2.2]octane;2-(2-methylpropyl)-2,3,6-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-7-one is C1CN2CCC1CC2.CC(C)Cn1nc2c3c(cccc31)C(=O)NC2.
What is the InChIKey of 1-azabicyclo[2.2.2]octane;2-(2-methylpropyl)-2,3,6-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-7-one?
The InChIKey is AVAQJDXIJSPWAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O.C7H13N/c1-8(2)7-16-11-5-3-4-9-12(11)10(15-16)6-14-13(9)17;1-4-8-5-2-7(1)3-6-8/h3-5,8H,6-7H2,1-2H3,(H,14,17);7H,1-6H2.
What are the key properties of 1-azabicyclo[2.2.2]octane;2-(2-methylpropyl)-2,3,6-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-7-one?
1-azabicyclo[2.2.2]octane;2-(2-methylpropyl)-2,3,6-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-7-one has a molecular weight of 340.47 g/mol, XLogP of 3.04, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azabicyclo[2.2.2]octane;2-(2-methylpropyl)-2,3,6-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-7-one is sourced from PubChem (CID 143915193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).