10-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one

C17H20N4O — CID 70896232

IUPAC10-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
SMILESO=C1c2cccc3ncn(c23)CCN1[C@@H]1CN2CCC1CC2
InChIInChI=1S/C17H20N4O/c22-17-13-2-1-3-14-16(13)20(11-18-14)8-9-21(17)15-10-19-6-4-12(15)5-7-19/h1-3,11-12,15H,4-10H2/t15-/m1/s1
InChIKeyYLPZXKURYOEIQJ-OAHLLOKOSA-N
MW296.37 g/mol
LogP1.59
Rot. Bonds1

About 10-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one

10-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one (PubChem CID 70896232) has the molecular formula C17H20N4O and a molecular weight of 296.37 g/mol. Its IUPAC name is 10-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one.

Molecular Properties

Compound Name10-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
PubChem CID70896232
Molecular FormulaC17H20N4O
Molecular Weight296.37 g/mol
Exact Mass296.16
IUPAC Name10-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
SMILESO=C1c2cccc3ncn(c23)CCN1[C@@H]1CN2CCC1CC2
InChIInChI=1S/C17H20N4O/c22-17-13-2-1-3-14-16(13)20(11-18-14)8-9-21(17)15-10-19-6-4-12(15)5-7-19/h1-3,11-12,15H,4-10H2/t15-/m1/s1
InChIKeyYLPZXKURYOEIQJ-OAHLLOKOSA-N
XLogP1.59
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 ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 10-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?
The IUPAC name of 10-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one (CID 70896232) is 10-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one.
What is the SMILES notation for 10-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?
The canonical SMILES for 10-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one is O=C1c2cccc3ncn(c23)CCN1[C@@H]1CN2CCC1CC2.
What is the InChIKey of 10-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?
The InChIKey is YLPZXKURYOEIQJ-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H20N4O/c22-17-13-2-1-3-14-16(13)20(11-18-14)8-9-21(17)15-10-19-6-4-12(15)5-7-19/h1-3,11-12,15H,4-10H2/t15-/m1/s1.
What are the key properties of 10-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?
10-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one has a molecular weight of 296.37 g/mol, XLogP of 1.59, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one is sourced from PubChem (CID 70896232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).