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

C25H28N4O — CID 160883227

IUPAC2-[(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
SMILESO=C(C[C@@H]1CN2CCC1CC2)N1CCc2ccccc2[C@H]1c1ccc2cncn2c1
InChIInChI=1S/C25H28N4O/c30-24(13-21-15-27-10-7-18(21)8-11-27)29-12-9-19-3-1-2-4-23(19)25(29)20-5-6-22-14-26-17-28(22)16-20/h1-6,14,16-18,21,25H,7-13,15H2/t21-,25-/m1/s1
InChIKeySNHLCMRTUDRBLO-PXDATVDWSA-N
MW400.53 g/mol
LogP3.54
Rot. Bonds3

About 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

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 (PubChem CID 160883227) has the molecular formula C25H28N4O and a molecular weight of 400.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID160883227
Molecular FormulaC25H28N4O
Molecular Weight400.53 g/mol
Exact Mass400.23
IUPAC Name2-[(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
SMILESO=C(C[C@@H]1CN2CCC1CC2)N1CCc2ccccc2[C@H]1c1ccc2cncn2c1
InChIInChI=1S/C25H28N4O/c30-24(13-21-15-27-10-7-18(21)8-11-27)29-12-9-19-3-1-2-4-23(19)25(29)20-5-6-22-14-26-17-28(22)16-20/h1-6,14,16-18,21,25H,7-13,15H2/t21-,25-/m1/s1
InChIKeySNHLCMRTUDRBLO-PXDATVDWSA-N
XLogP3.54
TPSA40.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.53
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

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
(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-[(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
(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
2-[(3R)-1-azabicyclo[2.2.1]heptan-3-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 163432564
2-(4-amino-2-bicyclo[2.1.1]hexanyl)-1-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 156525395
[(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
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] (1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 11567493
2-[(3S)-1-azabicyclo[2.2.1]heptan-3-yl]ethyl (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 155397583
(1S)-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 138717888
1-azabicyclo[2.2.2]octan-3-yl (1S)-1-(4-chlorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 164614693
(1S)-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-(4-methylsulfonylphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 138717910

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(C[C@@H]1CN2CCC1CC2)N1CCc2ccccc2[C@H]1c1ccc2cncn2c1.
What is the InChIKey of 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?
The InChIKey is SNHLCMRTUDRBLO-PXDATVDWSA-N. The full InChI is InChI=1S/C25H28N4O/c30-24(13-21-15-27-10-7-18(21)8-11-27)29-12-9-19-3-1-2-4-23(19)25(29)20-5-6-22-14-26-17-28(22)16-20/h1-6,14,16-18,21,25H,7-13,15H2/t21-,25-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 400.53 g/mol, XLogP of 3.54, 3 rotatable bonds, 0 hydrogen bond donors, and 4 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-imidazo[1,5-a]pyridin-6-yl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone is sourced from PubChem (CID 160883227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).