2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-[(1S)-1-pyridin-4-yl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone

C23H27N3O — CID 162108851

IUPAC2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-[(1S)-1-pyridin-4-yl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
SMILESO=C(C[C@@H]1CN2CCC1CC2)N1CCc2ccccc2[C@@H]1c1ccncc1
InChIInChI=1S/C23H27N3O/c27-22(15-20-16-25-12-7-17(20)8-13-25)26-14-9-18-3-1-2-4-21(18)23(26)19-5-10-24-11-6-19/h1-6,10-11,17,20,23H,7-9,12-16H2/t20-,23+/m1/s1
InChIKeyZFWMTCGMKDQWPC-OFNKIYASSA-N
MW361.49 g/mol
LogP3.29
Rot. Bonds3

About 2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-[(1S)-1-pyridin-4-yl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone

2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-[(1S)-1-pyridin-4-yl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone (PubChem CID 162108851) has the molecular formula C23H27N3O and a molecular weight of 361.49 g/mol. Its IUPAC name is 2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-[(1S)-1-pyridin-4-yl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone.

Molecular Properties

Compound Name2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-[(1S)-1-pyridin-4-yl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
PubChem CID162108851
Molecular FormulaC23H27N3O
Molecular Weight361.49 g/mol
Exact Mass361.22
IUPAC Name2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-[(1S)-1-pyridin-4-yl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
SMILESO=C(C[C@@H]1CN2CCC1CC2)N1CCc2ccccc2[C@@H]1c1ccncc1
InChIInChI=1S/C23H27N3O/c27-22(15-20-16-25-12-7-17(20)8-13-25)26-14-9-18-3-1-2-4-21(18)23(26)19-5-10-24-11-6-19/h1-6,10-11,17,20,23H,7-9,12-16H2/t20-,23+/m1/s1
InChIKeyZFWMTCGMKDQWPC-OFNKIYASSA-N
XLogP3.29
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.49
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-[(1S)-1-pyridin-4-yl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone with MolForge

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Related Compounds

2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-[(1S)-1-imidazo[1,5-a]pyridin-6-yl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 160883227
2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-[8-(4-chlorophenyl)-6,8-dihydro-5H-1,7-naphthyridin-7-yl]ethanone
CID 138690020
(3S)-1-azabicyclo[2.2.2]octan-3-amine;2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-[(1S)-1-(4-methylsulfonylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone;1-(4-methylsulfonylphenyl)-1,2,3,4-tetrahydroisoquinoline
CID 161484220
2-methyl-1-(1-pyridin-4-yl-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 110400609
cyclobutyl-(1-pyridin-4-yl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 110400666
4-phenoxy-1-(1-pyridin-4-yl-3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one
CID 110400639
(1R)-2-[2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]acetyl]-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-7-carbonitrile
CID 167583870
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] (1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 11567493
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] (1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate;[(3R)-1-azabicyclo[2.2.2]octan-3-yl] (1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 161156024
2-(4-amino-2-bicyclo[2.1.1]hexanyl)-1-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 156525395
(1S)-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 138717888
2-[(3R)-1-azabicyclo[2.2.1]heptan-3-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 163432564

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-[(1S)-1-pyridin-4-yl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The IUPAC name of 2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-[(1S)-1-pyridin-4-yl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone (CID 162108851) is 2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-[(1S)-1-pyridin-4-yl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone.
What is the SMILES notation for 2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-[(1S)-1-pyridin-4-yl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The canonical SMILES for 2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-[(1S)-1-pyridin-4-yl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone is O=C(C[C@@H]1CN2CCC1CC2)N1CCc2ccccc2[C@@H]1c1ccncc1.
What is the InChIKey of 2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-[(1S)-1-pyridin-4-yl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The InChIKey is ZFWMTCGMKDQWPC-OFNKIYASSA-N. The full InChI is InChI=1S/C23H27N3O/c27-22(15-20-16-25-12-7-17(20)8-13-25)26-14-9-18-3-1-2-4-21(18)23(26)19-5-10-24-11-6-19/h1-6,10-11,17,20,23H,7-9,12-16H2/t20-,23+/m1/s1.
What are the key properties of 2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-[(1S)-1-pyridin-4-yl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-[(1S)-1-pyridin-4-yl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone has a molecular weight of 361.49 g/mol, XLogP of 3.29, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-[(1S)-1-pyridin-4-yl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone is sourced from PubChem (CID 162108851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).