2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-4-propylisoquinolin-1-one;hydrochloride

C19H25ClN2O — CID 45261076

IUPAC2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-4-propylisoquinolin-1-one;hydrochloride
SMILESCCCc1cn([C@@H]2CN3CCC2CC3)c(=O)c2ccccc12.Cl
InChIInChI=1S/C19H24N2O.ClH/c1-2-5-15-12-21(18-13-20-10-8-14(18)9-11-20)19(22)17-7-4-3-6-16(15)17;/h3-4,6-7,12,14,18H,2,5,8-11,13H2,1H3;1H/t18-;/m1./s1
InChIKeyNHPRTVCKMRRXKN-GMUIIQOCSA-N
MW332.88 g/mol
LogP3.64
Rot. Bonds3

About 2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-4-propylisoquinolin-1-one;hydrochloride

2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-4-propylisoquinolin-1-one;hydrochloride (PubChem CID 45261076) has the molecular formula C19H25ClN2O and a molecular weight of 332.88 g/mol. Its IUPAC name is 2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-4-propylisoquinolin-1-one;hydrochloride.

Molecular Properties

Compound Name2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-4-propylisoquinolin-1-one;hydrochloride
PubChem CID45261076
Molecular FormulaC19H25ClN2O
Molecular Weight332.88 g/mol
Exact Mass332.17
IUPAC Name2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-4-propylisoquinolin-1-one;hydrochloride
SMILESCCCc1cn([C@@H]2CN3CCC2CC3)c(=O)c2ccccc12.Cl
InChIInChI=1S/C19H24N2O.ClH/c1-2-5-15-12-21(18-13-20-10-8-14(18)9-11-20)19(22)17-7-4-3-6-16(15)17;/h3-4,6-7,12,14,18H,2,5,8-11,13H2,1H3;1H/t18-;/m1./s1
InChIKeyNHPRTVCKMRRXKN-GMUIIQOCSA-N
XLogP3.64
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.88
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-4-propylisoquinolin-1-one;hydrochloride?
The IUPAC name of 2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-4-propylisoquinolin-1-one;hydrochloride (CID 45261076) is 2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-4-propylisoquinolin-1-one;hydrochloride.
What is the SMILES notation for 2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-4-propylisoquinolin-1-one;hydrochloride?
The canonical SMILES for 2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-4-propylisoquinolin-1-one;hydrochloride is CCCc1cn([C@@H]2CN3CCC2CC3)c(=O)c2ccccc12.Cl.
What is the InChIKey of 2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-4-propylisoquinolin-1-one;hydrochloride?
The InChIKey is NHPRTVCKMRRXKN-GMUIIQOCSA-N. The full InChI is InChI=1S/C19H24N2O.ClH/c1-2-5-15-12-21(18-13-20-10-8-14(18)9-11-20)19(22)17-7-4-3-6-16(15)17;/h3-4,6-7,12,14,18H,2,5,8-11,13H2,1H3;1H/t18-;/m1./s1.
What are the key properties of 2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-4-propylisoquinolin-1-one;hydrochloride?
2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-4-propylisoquinolin-1-one;hydrochloride has a molecular weight of 332.88 g/mol, XLogP of 3.64, 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]-4-propylisoquinolin-1-one;hydrochloride is sourced from PubChem (CID 45261076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).