10-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-hydroxy-1,2,10-triazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-9-one;hydrochloride

C17H21ClN4O2 — CID 70896236

IUPAC10-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-hydroxy-1,2,10-triazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-9-one;hydrochloride
SMILESCl.O=C1c2cc(O)cc3cnn(c23)CCN1[C@@H]1CN2CCC1CC2
InChIInChI=1S/C17H20N4O2.ClH/c22-13-7-12-9-18-21-6-5-20(17(23)14(8-13)16(12)21)15-10-19-3-1-11(15)2-4-19;/h7-9,11,15,22H,1-6,10H2;1H/t15-;/m1./s1
InChIKeyHDPVUBZLIVEVHV-XFULWGLBSA-N
MW348.83 g/mol
LogP1.71
Rot. Bonds1

About 10-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-hydroxy-1,2,10-triazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-9-one;hydrochloride

10-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-hydroxy-1,2,10-triazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-9-one;hydrochloride (PubChem CID 70896236) has the molecular formula C17H21ClN4O2 and a molecular weight of 348.83 g/mol. Its IUPAC name is 10-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-hydroxy-1,2,10-triazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-9-one;hydrochloride.

Molecular Properties

Compound Name10-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-hydroxy-1,2,10-triazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-9-one;hydrochloride
PubChem CID70896236
Molecular FormulaC17H21ClN4O2
Molecular Weight348.83 g/mol
Exact Mass348.14
IUPAC Name10-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-hydroxy-1,2,10-triazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-9-one;hydrochloride
SMILESCl.O=C1c2cc(O)cc3cnn(c23)CCN1[C@@H]1CN2CCC1CC2
InChIInChI=1S/C17H20N4O2.ClH/c22-13-7-12-9-18-21-6-5-20(17(23)14(8-13)16(12)21)15-10-19-3-1-11(15)2-4-19;/h7-9,11,15,22H,1-6,10H2;1H/t15-;/m1./s1
InChIKeyHDPVUBZLIVEVHV-XFULWGLBSA-N
XLogP1.71
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.83
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 10-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-hydroxy-1,2,10-triazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-9-one;hydrochloride with MolForge

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Related Compounds

10-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-methoxy-1,2,10-triazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-9-one
CID 66898172
10-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1,2,10-triazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-9-one;hydrochloride
CID 70896242
10-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-chloro-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
CID 70935792
2-(1-azabicyclo[2.2.2]octan-3-yl)-3,4-dihydroisoquinolin-1-one;hydrochloride
CID 45264684
2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3H-benzo[de]isoquinolin-1-one
CID 11779116
2-(1-azabicyclo[2.2.2]octan-3-yl)-6-pyridin-3-yl-3H-isoindol-1-one
CID 68905863
2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]isoindole-1,3-dione
CID 18645244
5-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2-pyridin-4-yl-6H-furo[2,3-c]pyrrol-4-one
CID 11688146
2-(1-azabicyclo[2.2.2]octan-3-yl)-5,6-dihydro-3H-benzo[de]isoquinolin-1-one
CID 163212941
2-(1-azabicyclo[2.2.2]octan-3-yl)-6,8-dimethyl-1H-imidazo[1,5-a]indol-3-one
CID 70094189
2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-methoxy-3,4-dihydroisoquinolin-1-one
CID 70093454
2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3a,4,5,6-tetrahydro-3H-benzo[de]isoquinolin-1-one;hydrochloride
CID 91903011

Frequently Asked Questions

What is the IUPAC name of 10-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-hydroxy-1,2,10-triazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-9-one;hydrochloride?
The IUPAC name of 10-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-hydroxy-1,2,10-triazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-9-one;hydrochloride (CID 70896236) is 10-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-hydroxy-1,2,10-triazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-9-one;hydrochloride.
What is the SMILES notation for 10-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-hydroxy-1,2,10-triazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-9-one;hydrochloride?
The canonical SMILES for 10-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-hydroxy-1,2,10-triazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-9-one;hydrochloride is Cl.O=C1c2cc(O)cc3cnn(c23)CCN1[C@@H]1CN2CCC1CC2.
What is the InChIKey of 10-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-hydroxy-1,2,10-triazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-9-one;hydrochloride?
The InChIKey is HDPVUBZLIVEVHV-XFULWGLBSA-N. The full InChI is InChI=1S/C17H20N4O2.ClH/c22-13-7-12-9-18-21-6-5-20(17(23)14(8-13)16(12)21)15-10-19-3-1-11(15)2-4-19;/h7-9,11,15,22H,1-6,10H2;1H/t15-;/m1./s1.
What are the key properties of 10-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-hydroxy-1,2,10-triazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-9-one;hydrochloride?
10-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-hydroxy-1,2,10-triazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-9-one;hydrochloride has a molecular weight of 348.83 g/mol, XLogP of 1.71, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-hydroxy-1,2,10-triazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-9-one;hydrochloride is sourced from PubChem (CID 70896236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).