6-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2,3,6-triazatricyclo[6.3.1.04,12]dodeca-1,4(12),8,10-tetraen-7-one

C16H18N4O — CID 53323198

IUPAC6-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2,3,6-triazatricyclo[6.3.1.04,12]dodeca-1,4(12),8,10-tetraen-7-one
SMILESO=C1c2cccc3n[nH]c(c23)CN1[C@@H]1CN2CCC1CC2
InChIInChI=1S/C16H18N4O/c21-16-11-2-1-3-12-15(11)13(18-17-12)8-20(16)14-9-19-6-4-10(14)5-7-19/h1-3,10,14H,4-9H2,(H,17,18)/t14-/m1/s1
InChIKeyPPGYKWQFGNLYIY-CQSZACIVSA-N
MW282.35 g/mol
LogP1.61
Rot. Bonds1

About 6-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2,3,6-triazatricyclo[6.3.1.04,12]dodeca-1,4(12),8,10-tetraen-7-one

6-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2,3,6-triazatricyclo[6.3.1.04,12]dodeca-1,4(12),8,10-tetraen-7-one (PubChem CID 53323198) has the molecular formula C16H18N4O and a molecular weight of 282.35 g/mol. Its IUPAC name is 6-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2,3,6-triazatricyclo[6.3.1.04,12]dodeca-1,4(12),8,10-tetraen-7-one.

Molecular Properties

Compound Name6-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2,3,6-triazatricyclo[6.3.1.04,12]dodeca-1,4(12),8,10-tetraen-7-one
PubChem CID53323198
Molecular FormulaC16H18N4O
Molecular Weight282.35 g/mol
Exact Mass282.15
IUPAC Name6-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2,3,6-triazatricyclo[6.3.1.04,12]dodeca-1,4(12),8,10-tetraen-7-one
SMILESO=C1c2cccc3n[nH]c(c23)CN1[C@@H]1CN2CCC1CC2
InChIInChI=1S/C16H18N4O/c21-16-11-2-1-3-12-15(11)13(18-17-12)8-20(16)14-9-19-6-4-10(14)5-7-19/h1-3,10,14H,4-9H2,(H,17,18)/t14-/m1/s1
InChIKeyPPGYKWQFGNLYIY-CQSZACIVSA-N
XLogP1.61
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.35
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 6-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2,3,6-triazatricyclo[6.3.1.04,12]dodeca-1,4(12),8,10-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]-2,3,6-triazatricyclo[6.3.1.04,12]dodeca-1,4(12),8,10-tetraen-7-one?
The IUPAC name of 6-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2,3,6-triazatricyclo[6.3.1.04,12]dodeca-1,4(12),8,10-tetraen-7-one (CID 53323198) is 6-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2,3,6-triazatricyclo[6.3.1.04,12]dodeca-1,4(12),8,10-tetraen-7-one.
What is the SMILES notation for 6-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2,3,6-triazatricyclo[6.3.1.04,12]dodeca-1,4(12),8,10-tetraen-7-one?
The canonical SMILES for 6-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2,3,6-triazatricyclo[6.3.1.04,12]dodeca-1,4(12),8,10-tetraen-7-one is O=C1c2cccc3n[nH]c(c23)CN1[C@@H]1CN2CCC1CC2.
What is the InChIKey of 6-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2,3,6-triazatricyclo[6.3.1.04,12]dodeca-1,4(12),8,10-tetraen-7-one?
The InChIKey is PPGYKWQFGNLYIY-CQSZACIVSA-N. The full InChI is InChI=1S/C16H18N4O/c21-16-11-2-1-3-12-15(11)13(18-17-12)8-20(16)14-9-19-6-4-10(14)5-7-19/h1-3,10,14H,4-9H2,(H,17,18)/t14-/m1/s1.
What are the key properties of 6-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2,3,6-triazatricyclo[6.3.1.04,12]dodeca-1,4(12),8,10-tetraen-7-one?
6-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2,3,6-triazatricyclo[6.3.1.04,12]dodeca-1,4(12),8,10-tetraen-7-one has a molecular weight of 282.35 g/mol, XLogP of 1.61, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2,3,6-triazatricyclo[6.3.1.04,12]dodeca-1,4(12),8,10-tetraen-7-one is sourced from PubChem (CID 53323198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).