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

C17H21ClN4O — CID 70896242

IUPAC10-[(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
SMILESCl.O=C1c2cccc3cnn(c23)CCN1[C@@H]1CN2CCC1CC2
InChIInChI=1S/C17H20N4O.ClH/c22-17-14-3-1-2-13-10-18-21(16(13)14)9-8-20(17)15-11-19-6-4-12(15)5-7-19;/h1-3,10,12,15H,4-9,11H2;1H/t15-;/m1./s1
InChIKeyFRAQEGWDASCZKA-XFULWGLBSA-N
MW332.84 g/mol
LogP2.01
Rot. Bonds1

About 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

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 (PubChem CID 70896242) has the molecular formula C17H21ClN4O and a molecular weight of 332.84 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name10-[(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
PubChem CID70896242
Molecular FormulaC17H21ClN4O
Molecular Weight332.84 g/mol
Exact Mass332.14
IUPAC Name10-[(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
SMILESCl.O=C1c2cccc3cnn(c23)CCN1[C@@H]1CN2CCC1CC2
InChIInChI=1S/C17H20N4O.ClH/c22-17-14-3-1-2-13-10-18-21(16(13)14)9-8-20(17)15-11-19-6-4-12(15)5-7-19;/h1-3,10,12,15H,4-9,11H2;1H/t15-;/m1./s1
InChIKeyFRAQEGWDASCZKA-XFULWGLBSA-N
XLogP2.01
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.84
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

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
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
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)-3,4-dihydroisoquinolin-1-one;hydrochloride
CID 45264684
2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]isoindole-1,3-dione
CID 18645244
2-(1-azabicyclo[2.2.2]octan-3-yl)-5,6-dihydro-3H-benzo[de]isoquinolin-1-one
CID 163212941
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
6-(1-azabicyclo[2.2.2]octan-3-yl)-2-(4-chlorophenyl)-2,3,6-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-7-one
CID 44539638
(3aS)-2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3a,4,5,6-tetrahydro-3H-benzo[de]isoquinolin-1-one
CID 6337614
6-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2-ethyl-2,3,6-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-7-one
CID 53317927
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cl.O=C1c2cccc3cnn(c23)CCN1[C@@H]1CN2CCC1CC2.
What is the InChIKey of 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?
The InChIKey is FRAQEGWDASCZKA-XFULWGLBSA-N. The full InChI is InChI=1S/C17H20N4O.ClH/c22-17-14-3-1-2-13-10-18-21(16(13)14)9-8-20(17)15-11-19-6-4-12(15)5-7-19;/h1-3,10,12,15H,4-9,11H2;1H/t15-;/m1./s1.
What are the key properties of 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?
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 has a molecular weight of 332.84 g/mol, XLogP of 2.01, 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]-1,2,10-triazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-9-one;hydrochloride is sourced from PubChem (CID 70896242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).