2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]acetamide;dihydrochloride

C21H33Cl2N3O — CID 119868130

IUPAC2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]acetamide;dihydrochloride
SMILESCC(CNC(=O)CC1CC2CCC(C1)N2)N1CCc2ccccc2C1.Cl.Cl
InChIInChI=1S/C21H31N3O.2ClH/c1-15(24-9-8-17-4-2-3-5-18(17)14-24)13-22-21(25)12-16-10-19-6-7-20(11-16)23-19;;/h2-5,15-16,19-20,23H,6-14H2,1H3,(H,22,25);2*1H
InChIKeyUPMINUSFVHKVIU-UHFFFAOYSA-N
MW414.42 g/mol
LogP3.31
Rot. Bonds5

About 2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]acetamide;dihydrochloride

2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]acetamide;dihydrochloride (PubChem CID 119868130) has the molecular formula C21H33Cl2N3O and a molecular weight of 414.42 g/mol. Its IUPAC name is 2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]acetamide;dihydrochloride.

Molecular Properties

Compound Name2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]acetamide;dihydrochloride
PubChem CID119868130
Molecular FormulaC21H33Cl2N3O
Molecular Weight414.42 g/mol
Exact Mass413.20
IUPAC Name2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]acetamide;dihydrochloride
SMILESCC(CNC(=O)CC1CC2CCC(C1)N2)N1CCc2ccccc2C1.Cl.Cl
InChIInChI=1S/C21H31N3O.2ClH/c1-15(24-9-8-17-4-2-3-5-18(17)14-24)13-22-21(25)12-16-10-19-6-7-20(11-16)23-19;;/h2-5,15-16,19-20,23H,6-14H2,1H3,(H,22,25);2*1H
InChIKeyUPMINUSFVHKVIU-UHFFFAOYSA-N
XLogP3.31
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.42
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]cyclopropanecarboxamide
CID 47163209
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-thiomorpholin-3-ylacetamide;dihydrochloride
CID 119941703
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-methylpropanamide
CID 47163208
N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3,3,3-trifluoropropanamide
CID 94054122
2-(8-azabicyclo[3.2.1]octan-3-yl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone;hydrochloride
CID 119669639
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-(2-methoxyethylamino)acetamide
CID 119868155
2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]acetamide;hydrochloride
CID 119769061
N-[3-[[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]amino]-3-oxopropyl]-3-methylbutanamide
CID 96508429
N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-4-fluorobenzamide
CID 32923012
2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[2-(2,6-dichlorophenyl)propyl]acetamide;hydrochloride
CID 119768757
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-4-(1-hydroxyethyl)piperidine-1-carboxamide
CID 111438280
2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[2-hydroxy-2-(2-methoxyphenyl)ethyl]acetamide
CID 119730495

Frequently Asked Questions

What is the IUPAC name of 2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]acetamide;dihydrochloride?
The IUPAC name of 2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]acetamide;dihydrochloride (CID 119868130) is 2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]acetamide;dihydrochloride.
What is the SMILES notation for 2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]acetamide;dihydrochloride?
The canonical SMILES for 2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]acetamide;dihydrochloride is CC(CNC(=O)CC1CC2CCC(C1)N2)N1CCc2ccccc2C1.Cl.Cl.
What is the InChIKey of 2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]acetamide;dihydrochloride?
The InChIKey is UPMINUSFVHKVIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O.2ClH/c1-15(24-9-8-17-4-2-3-5-18(17)14-24)13-22-21(25)12-16-10-19-6-7-20(11-16)23-19;;/h2-5,15-16,19-20,23H,6-14H2,1H3,(H,22,25);2*1H.
What are the key properties of 2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]acetamide;dihydrochloride?
2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]acetamide;dihydrochloride has a molecular weight of 414.42 g/mol, XLogP of 3.31, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]acetamide;dihydrochloride is sourced from PubChem (CID 119868130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).