6-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2-methyl-2,3,6-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-7-one

C17H20N4O — CID 53324551

IUPAC6-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2-methyl-2,3,6-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-7-one
SMILESCn1nc2c3c(cccc31)C(=O)N([C@@H]1CN3CCC1CC3)C2
InChIInChI=1S/C17H20N4O/c1-19-14-4-2-3-12-16(14)13(18-19)9-21(17(12)22)15-10-20-7-5-11(15)6-8-20/h2-4,11,15H,5-10H2,1H3/t15-/m1/s1
InChIKeyFDKJLUOOFWBTDY-OAHLLOKOSA-N
MW296.37 g/mol
LogP1.62
Rot. Bonds1

About 6-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2-methyl-2,3,6-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-7-one

6-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2-methyl-2,3,6-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-7-one (PubChem CID 53324551) has the molecular formula C17H20N4O and a molecular weight of 296.37 g/mol. Its IUPAC name is 6-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2-methyl-2,3,6-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-7-one.

Molecular Properties

Compound Name6-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2-methyl-2,3,6-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-7-one
PubChem CID53324551
Molecular FormulaC17H20N4O
Molecular Weight296.37 g/mol
Exact Mass296.16
IUPAC Name6-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2-methyl-2,3,6-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-7-one
SMILESCn1nc2c3c(cccc31)C(=O)N([C@@H]1CN3CCC1CC3)C2
InChIInChI=1S/C17H20N4O/c1-19-14-4-2-3-12-16(14)13(18-19)9-21(17(12)22)15-10-20-7-5-11(15)6-8-20/h2-4,11,15H,5-10H2,1H3/t15-/m1/s1
InChIKeyFDKJLUOOFWBTDY-OAHLLOKOSA-N
XLogP1.62
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 6-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2-methyl-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 6-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2-methyl-2,3,6-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-7-one?
The IUPAC name of 6-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2-methyl-2,3,6-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-7-one (CID 53324551) is 6-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2-methyl-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 6-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2-methyl-2,3,6-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-7-one?
The canonical SMILES for 6-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2-methyl-2,3,6-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-7-one is Cn1nc2c3c(cccc31)C(=O)N([C@@H]1CN3CCC1CC3)C2.
What is the InChIKey of 6-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2-methyl-2,3,6-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-7-one?
The InChIKey is FDKJLUOOFWBTDY-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H20N4O/c1-19-14-4-2-3-12-16(14)13(18-19)9-21(17(12)22)15-10-20-7-5-11(15)6-8-20/h2-4,11,15H,5-10H2,1H3/t15-/m1/s1.
What are the key properties of 6-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2-methyl-2,3,6-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-7-one?
6-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2-methyl-2,3,6-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-7-one has a molecular weight of 296.37 g/mol, XLogP of 1.62, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2-methyl-2,3,6-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-7-one is sourced from PubChem (CID 53324551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).