2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-[8-(4-chlorophenyl)-6,8-dihydro-5H-1,7-naphthyridin-7-yl]ethanone

C23H26ClN3O — CID 138690020

IUPAC2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-[8-(4-chlorophenyl)-6,8-dihydro-5H-1,7-naphthyridin-7-yl]ethanone
SMILESO=C(C[C@@H]1CN2CCC1CC2)N1CCc2cccnc2C1c1ccc(Cl)cc1
InChIInChI=1S/C23H26ClN3O/c24-20-5-3-18(4-6-20)23-22-17(2-1-10-25-22)9-13-27(23)21(28)14-19-15-26-11-7-16(19)8-12-26/h1-6,10,16,19,23H,7-9,11-15H2/t19-,23?/m1/s1
InChIKeyCSYUHHGXSPDASV-HWYAHNCWSA-N
MW395.93 g/mol
LogP3.94
Rot. Bonds3

About 2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-[8-(4-chlorophenyl)-6,8-dihydro-5H-1,7-naphthyridin-7-yl]ethanone

2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-[8-(4-chlorophenyl)-6,8-dihydro-5H-1,7-naphthyridin-7-yl]ethanone (PubChem CID 138690020) has the molecular formula C23H26ClN3O and a molecular weight of 395.93 g/mol. Its IUPAC name is 2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-[8-(4-chlorophenyl)-6,8-dihydro-5H-1,7-naphthyridin-7-yl]ethanone.

Molecular Properties

Compound Name2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-[8-(4-chlorophenyl)-6,8-dihydro-5H-1,7-naphthyridin-7-yl]ethanone
PubChem CID138690020
Molecular FormulaC23H26ClN3O
Molecular Weight395.93 g/mol
Exact Mass395.18
IUPAC Name2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-[8-(4-chlorophenyl)-6,8-dihydro-5H-1,7-naphthyridin-7-yl]ethanone
SMILESO=C(C[C@@H]1CN2CCC1CC2)N1CCc2cccnc2C1c1ccc(Cl)cc1
InChIInChI=1S/C23H26ClN3O/c24-20-5-3-18(4-6-20)23-22-17(2-1-10-25-22)9-13-27(23)21(28)14-19-15-26-11-7-16(19)8-12-26/h1-6,10,16,19,23H,7-9,11-15H2/t19-,23?/m1/s1
InChIKeyCSYUHHGXSPDASV-HWYAHNCWSA-N
XLogP3.94
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.93
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-[8-(4-chlorophenyl)-6,8-dihydro-5H-1,7-naphthyridin-7-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-yl] (8S)-8-(4-fluorophenyl)-6,8-dihydro-5H-1,7-naphthyridine-7-carboxylate
CID 155397543
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
(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
1-azabicyclo[2.2.2]octan-3-yl (1S)-1-(4-chlorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 164614693
(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-[(3R)-1-azabicyclo[2.2.1]heptan-3-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 163432564
N-(3-fluorophenyl)-8-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-1,7-naphthyridine-7-carboxamide
CID 68900549
(4-chlorophenyl)-(6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl)methanone
CID 79746175
[4-[2-[4-[1-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-4-yl]piperidin-1-yl]-2-oxoethyl]piperidin-1-yl]-methylborinic acid
CID 23577600
1-(4-chlorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 21266277
1-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-2-(1-methylpiperidin-4-yl)ethanone
CID 10366632

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-[8-(4-chlorophenyl)-6,8-dihydro-5H-1,7-naphthyridin-7-yl]ethanone?
The IUPAC name of 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) is 2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-[8-(4-chlorophenyl)-6,8-dihydro-5H-1,7-naphthyridin-7-yl]ethanone.
What is the SMILES notation for 2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-[8-(4-chlorophenyl)-6,8-dihydro-5H-1,7-naphthyridin-7-yl]ethanone?
The canonical SMILES for 2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-[8-(4-chlorophenyl)-6,8-dihydro-5H-1,7-naphthyridin-7-yl]ethanone is O=C(C[C@@H]1CN2CCC1CC2)N1CCc2cccnc2C1c1ccc(Cl)cc1.
What is the InChIKey of 2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-[8-(4-chlorophenyl)-6,8-dihydro-5H-1,7-naphthyridin-7-yl]ethanone?
The InChIKey is CSYUHHGXSPDASV-HWYAHNCWSA-N. The full InChI is InChI=1S/C23H26ClN3O/c24-20-5-3-18(4-6-20)23-22-17(2-1-10-25-22)9-13-27(23)21(28)14-19-15-26-11-7-16(19)8-12-26/h1-6,10,16,19,23H,7-9,11-15H2/t19-,23?/m1/s1.
What are the key properties of 2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-[8-(4-chlorophenyl)-6,8-dihydro-5H-1,7-naphthyridin-7-yl]ethanone?
2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-[8-(4-chlorophenyl)-6,8-dihydro-5H-1,7-naphthyridin-7-yl]ethanone has a molecular weight of 395.93 g/mol, XLogP of 3.94, 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-[8-(4-chlorophenyl)-6,8-dihydro-5H-1,7-naphthyridin-7-yl]ethanone is sourced from PubChem (CID 138690020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).