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

C19H22N2O2 — CID 18987130

IUPAC2-(1-azabicyclo[2.2.2]octan-3-yl)-6-hydroxy-5,6-dihydro-4H-benzo[de]isoquinolin-1-one
SMILESO=c1c2cccc3c2c(cn1C1CN2CCC1CC2)CCC3O
InChIInChI=1S/C19H22N2O2/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
InChIKeyIWQUMWIKFYDJCP-UHFFFAOYSA-N
MW310.40 g/mol
LogP2.25
Rot. Bonds1

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

2-(1-azabicyclo[2.2.2]octan-3-yl)-6-hydroxy-5,6-dihydro-4H-benzo[de]isoquinolin-1-one (PubChem CID 18987130) has the molecular formula C19H22N2O2 and a molecular weight of 310.40 g/mol. Its IUPAC name is 2-(1-azabicyclo[2.2.2]octan-3-yl)-6-hydroxy-5,6-dihydro-4H-benzo[de]isoquinolin-1-one.

Molecular Properties

Compound Name2-(1-azabicyclo[2.2.2]octan-3-yl)-6-hydroxy-5,6-dihydro-4H-benzo[de]isoquinolin-1-one
PubChem CID18987130
Molecular FormulaC19H22N2O2
Molecular Weight310.40 g/mol
Exact Mass310.17
IUPAC Name2-(1-azabicyclo[2.2.2]octan-3-yl)-6-hydroxy-5,6-dihydro-4H-benzo[de]isoquinolin-1-one
SMILESO=c1c2cccc3c2c(cn1C1CN2CCC1CC2)CCC3O
InChIInChI=1S/C19H22N2O2/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
InChIKeyIWQUMWIKFYDJCP-UHFFFAOYSA-N
XLogP2.25
TPSA45.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

2-[2-[4-(4-fluorophenyl)piperidin-1-yl]ethyl]-3-hydroxy-3H-benzo[de]isoquinolin-1-one
CID 20364568
2-[2-[4-[2-(4-fluorophenyl)ethyl]piperidin-1-yl]ethyl]-3-hydroxy-3H-benzo[de]isoquinolin-1-one
CID 20364589
(6S)-Hydroxy (S,S)-Palonosetron
CID 22858927
2-(2-hydroxy-2-phenylethyl)-6-methyl-N,N-di(propan-2-yl)benzamide
CID 177850464
8-[(1R)-1-hydroxypentyl]-N,N-di(propan-2-yl)naphthalene-1-carboxamide
CID 15883299
8-[(1S)-1-hydroxyethyl]-N,N-di(propan-2-yl)naphthalene-1-carboxamide
CID 100940435
(6R)-Hydroxy (S,S)-Palonosetron
CID 9904881
2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3-hydroxy-3a,4,5,6-tetrahydro-3H-benzo[de]isoquinolin-1-one
CID 11012417
(3S)-2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3-hydroxy-3a,4,5,6-tetrahydro-3H-benzo[de]isoquinolin-1-one
CID 11066941
2-(1-azabicyclo[2.2.2]octan-3-yl)-6-hydroxy-3a,4,5,6-tetrahydro-3H-benzo[de]isoquinolin-1-one
CID 18987128
N-(1-azabicyclo[2.2.2]octan-3-yl)-5-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene-4-carboxamide;hydrochloride
CID 19769691
N-(1-azabicyclo[2.2.2]octan-3-yl)-5-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene-4-carboxamide
CID 19769692

Frequently Asked Questions

What is the IUPAC name of 2-(1-azabicyclo[2.2.2]octan-3-yl)-6-hydroxy-5,6-dihydro-4H-benzo[de]isoquinolin-1-one?
The IUPAC name of 2-(1-azabicyclo[2.2.2]octan-3-yl)-6-hydroxy-5,6-dihydro-4H-benzo[de]isoquinolin-1-one (CID 18987130) is 2-(1-azabicyclo[2.2.2]octan-3-yl)-6-hydroxy-5,6-dihydro-4H-benzo[de]isoquinolin-1-one.
What is the SMILES notation for 2-(1-azabicyclo[2.2.2]octan-3-yl)-6-hydroxy-5,6-dihydro-4H-benzo[de]isoquinolin-1-one?
The canonical SMILES for 2-(1-azabicyclo[2.2.2]octan-3-yl)-6-hydroxy-5,6-dihydro-4H-benzo[de]isoquinolin-1-one is O=c1c2cccc3c2c(cn1C1CN2CCC1CC2)CCC3O.
What is the InChIKey of 2-(1-azabicyclo[2.2.2]octan-3-yl)-6-hydroxy-5,6-dihydro-4H-benzo[de]isoquinolin-1-one?
The InChIKey is IWQUMWIKFYDJCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O2/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.
What are the key properties of 2-(1-azabicyclo[2.2.2]octan-3-yl)-6-hydroxy-5,6-dihydro-4H-benzo[de]isoquinolin-1-one?
2-(1-azabicyclo[2.2.2]octan-3-yl)-6-hydroxy-5,6-dihydro-4H-benzo[de]isoquinolin-1-one has a molecular weight of 310.40 g/mol, XLogP of 2.25, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-azabicyclo[2.2.2]octan-3-yl)-6-hydroxy-5,6-dihydro-4H-benzo[de]isoquinolin-1-one is sourced from PubChem (CID 18987130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).