N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide

C17H23N3O — CID 138717990

IUPACN-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESO=C(N[C@@H]1CN2CCC1CC2)N1CCc2ccccc2C1
InChIInChI=1S/C17H23N3O/c21-17(18-16-12-19-8-5-14(16)6-9-19)20-10-7-13-3-1-2-4-15(13)11-20/h1-4,14,16H,5-12H2,(H,18,21)/t16-/m1/s1
InChIKeyBBJNNMCLKNOCCS-MRXNPFEDSA-N
MW285.39 g/mol
LogP1.85
Rot. Bonds1

About N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide

N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 138717990) has the molecular formula C17H23N3O and a molecular weight of 285.39 g/mol. Its IUPAC name is N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

Compound NameN-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
PubChem CID138717990
Molecular FormulaC17H23N3O
Molecular Weight285.39 g/mol
Exact Mass285.18
IUPAC NameN-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESO=C(N[C@@H]1CN2CCC1CC2)N1CCc2ccccc2C1
InChIInChI=1S/C17H23N3O/c21-17(18-16-12-19-8-5-14(16)6-9-19)20-10-7-13-3-1-2-4-15(13)11-20/h1-4,14,16H,5-12H2,(H,18,21)/t16-/m1/s1
InChIKeyBBJNNMCLKNOCCS-MRXNPFEDSA-N
XLogP1.85
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide with MolForge

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Related Compounds

[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate;benzene
CID 170615715
2-[(3R)-1-azabicyclo[2.2.1]heptan-3-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 163432564
N-[(3R)-1-(ethylcarbamoyl)pyrrolidin-3-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 97099923
N-[(3R)-5-oxo-1-phenylpyrrolidin-3-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 7209012
N-(5-oxo-1-propan-2-ylpyrrolidin-3-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 108876913
N-(1-azabicyclo[2.2.2]octan-3-yl)-2-hydroxybenzamide
CID 15020109
N-tert-butyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 2942390
N-(3,5-dihydroxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 108895492
N-(4-chlorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 846926
N-(1-pyridin-2-ylpiperidin-4-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 47048730
N-[(1S,2R,3S,4R)-3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 10568303
N-cyclopentyl-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoacetamide
CID 108505977

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The IUPAC name of N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 138717990) is N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide.
What is the SMILES notation for N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The canonical SMILES for N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide is O=C(N[C@@H]1CN2CCC1CC2)N1CCc2ccccc2C1.
What is the InChIKey of N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The InChIKey is BBJNNMCLKNOCCS-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H23N3O/c21-17(18-16-12-19-8-5-14(16)6-9-19)20-10-7-13-3-1-2-4-15(13)11-20/h1-4,14,16H,5-12H2,(H,18,21)/t16-/m1/s1.
What are the key properties of N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide has a molecular weight of 285.39 g/mol, XLogP of 1.85, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 138717990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).