(6R)-2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-hydroxy-5,6-dihydro-4H-benzo[de]isoquinolin-1-one;hydrochloride

C19H23ClN2O2 — CID 22858916

IUPAC(6R)-2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-hydroxy-5,6-dihydro-4H-benzo[de]isoquinolin-1-one;hydrochloride
SMILESCl.O=c1c2cccc3c2c(cn1[C@@H]1CN2CCC1CC2)CC[C@H]3O
InChIInChI=1S/C19H22N2O2.ClH/c22-17-5-4-13-10-21(16-11-20-8-6-12(16)7-9-20)19(23)15-3-1-2-14(17)18(13)15;/h1-3,10,12,16-17,22H,4-9,11H2;1H/t16-,17-;/m1./s1
InChIKeyYJONDEIAXXAJBI-GBNZRNLASA-N
MW346.86 g/mol
LogP2.67
Rot. Bonds1

About (6R)-2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-hydroxy-5,6-dihydro-4H-benzo[de]isoquinolin-1-one;hydrochloride

(6R)-2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-hydroxy-5,6-dihydro-4H-benzo[de]isoquinolin-1-one;hydrochloride (PubChem CID 22858916) has the molecular formula C19H23ClN2O2 and a molecular weight of 346.86 g/mol. Its IUPAC name is (6R)-2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-hydroxy-5,6-dihydro-4H-benzo[de]isoquinolin-1-one;hydrochloride.

Molecular Properties

Compound Name(6R)-2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-hydroxy-5,6-dihydro-4H-benzo[de]isoquinolin-1-one;hydrochloride
PubChem CID22858916
Molecular FormulaC19H23ClN2O2
Molecular Weight346.86 g/mol
Exact Mass346.14
IUPAC Name(6R)-2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-hydroxy-5,6-dihydro-4H-benzo[de]isoquinolin-1-one;hydrochloride
SMILESCl.O=c1c2cccc3c2c(cn1[C@@H]1CN2CCC1CC2)CC[C@H]3O
InChIInChI=1S/C19H22N2O2.ClH/c22-17-5-4-13-10-21(16-11-20-8-6-12(16)7-9-20)19(23)15-3-1-2-14(17)18(13)15;/h1-3,10,12,16-17,22H,4-9,11H2;1H/t16-,17-;/m1./s1
InChIKeyYJONDEIAXXAJBI-GBNZRNLASA-N
XLogP2.67
TPSA45.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.86
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (6R)-2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-hydroxy-5,6-dihydro-4H-benzo[de]isoquinolin-1-one;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6R)-2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-hydroxy-5,6-dihydro-4H-benzo[de]isoquinolin-1-one;hydrochloride?
The IUPAC name of (6R)-2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-hydroxy-5,6-dihydro-4H-benzo[de]isoquinolin-1-one;hydrochloride (CID 22858916) is (6R)-2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-hydroxy-5,6-dihydro-4H-benzo[de]isoquinolin-1-one;hydrochloride.
What is the SMILES notation for (6R)-2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-hydroxy-5,6-dihydro-4H-benzo[de]isoquinolin-1-one;hydrochloride?
The canonical SMILES for (6R)-2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-hydroxy-5,6-dihydro-4H-benzo[de]isoquinolin-1-one;hydrochloride is Cl.O=c1c2cccc3c2c(cn1[C@@H]1CN2CCC1CC2)CC[C@H]3O.
What is the InChIKey of (6R)-2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-hydroxy-5,6-dihydro-4H-benzo[de]isoquinolin-1-one;hydrochloride?
The InChIKey is YJONDEIAXXAJBI-GBNZRNLASA-N. The full InChI is InChI=1S/C19H22N2O2.ClH/c22-17-5-4-13-10-21(16-11-20-8-6-12(16)7-9-20)19(23)15-3-1-2-14(17)18(13)15;/h1-3,10,12,16-17,22H,4-9,11H2;1H/t16-,17-;/m1./s1.
What are the key properties of (6R)-2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-hydroxy-5,6-dihydro-4H-benzo[de]isoquinolin-1-one;hydrochloride?
(6R)-2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-hydroxy-5,6-dihydro-4H-benzo[de]isoquinolin-1-one;hydrochloride has a molecular weight of 346.86 g/mol, XLogP of 2.67, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-hydroxy-5,6-dihydro-4H-benzo[de]isoquinolin-1-one;hydrochloride is sourced from PubChem (CID 22858916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).