7-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1,7-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,9(16),10,12,14-pentaen-8-one;hydrochloride

C21H24ClN3O — CID 67900843

IUPAC7-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1,7-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,9(16),10,12,14-pentaen-8-one;hydrochloride
SMILESCl.O=c1c2c3ccccc3n3c2c(cn1[C@@H]1CN2CCC1CC2)CCC3
InChIInChI=1S/C21H23N3O.ClH/c25-21-19-16-5-1-2-6-17(16)23-9-3-4-15(20(19)23)12-24(21)18-13-22-10-7-14(18)8-11-22;/h1-2,5-6,12,14,18H,3-4,7-11,13H2;1H/t18-;/m1./s1
InChIKeyUHSIVBYHHFSUIX-GMUIIQOCSA-N
MW369.90 g/mol
LogP3.59
Rot. Bonds1

About 7-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1,7-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,9(16),10,12,14-pentaen-8-one;hydrochloride

7-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1,7-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,9(16),10,12,14-pentaen-8-one;hydrochloride (PubChem CID 67900843) has the molecular formula C21H24ClN3O and a molecular weight of 369.90 g/mol. Its IUPAC name is 7-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1,7-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,9(16),10,12,14-pentaen-8-one;hydrochloride.

Molecular Properties

Compound Name7-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1,7-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,9(16),10,12,14-pentaen-8-one;hydrochloride
PubChem CID67900843
Molecular FormulaC21H24ClN3O
Molecular Weight369.90 g/mol
Exact Mass369.16
IUPAC Name7-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1,7-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,9(16),10,12,14-pentaen-8-one;hydrochloride
SMILESCl.O=c1c2c3ccccc3n3c2c(cn1[C@@H]1CN2CCC1CC2)CCC3
InChIInChI=1S/C21H23N3O.ClH/c25-21-19-16-5-1-2-6-17(16)23-9-3-4-15(20(19)23)12-24(21)18-13-22-10-7-14(18)8-11-22;/h1-2,5-6,12,14,18H,3-4,7-11,13H2;1H/t18-;/m1./s1
InChIKeyUHSIVBYHHFSUIX-GMUIIQOCSA-N
XLogP3.59
TPSA30.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.90
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 7-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1,7-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,9(16),10,12,14-pentaen-8-one;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1,7-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,9(16),10,12,14-pentaen-8-one;hydrochloride?
The IUPAC name of 7-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1,7-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,9(16),10,12,14-pentaen-8-one;hydrochloride (CID 67900843) is 7-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1,7-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,9(16),10,12,14-pentaen-8-one;hydrochloride.
What is the SMILES notation for 7-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1,7-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,9(16),10,12,14-pentaen-8-one;hydrochloride?
The canonical SMILES for 7-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1,7-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,9(16),10,12,14-pentaen-8-one;hydrochloride is Cl.O=c1c2c3ccccc3n3c2c(cn1[C@@H]1CN2CCC1CC2)CCC3.
What is the InChIKey of 7-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1,7-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,9(16),10,12,14-pentaen-8-one;hydrochloride?
The InChIKey is UHSIVBYHHFSUIX-GMUIIQOCSA-N. The full InChI is InChI=1S/C21H23N3O.ClH/c25-21-19-16-5-1-2-6-17(16)23-9-3-4-15(20(19)23)12-24(21)18-13-22-10-7-14(18)8-11-22;/h1-2,5-6,12,14,18H,3-4,7-11,13H2;1H/t18-;/m1./s1.
What are the key properties of 7-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1,7-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,9(16),10,12,14-pentaen-8-one;hydrochloride?
7-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1,7-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,9(16),10,12,14-pentaen-8-one;hydrochloride has a molecular weight of 369.90 g/mol, XLogP of 3.59, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1,7-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,9(16),10,12,14-pentaen-8-one;hydrochloride is sourced from PubChem (CID 67900843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).