(3S)-N-isoquinolin-3-yl-1-oxidospiro[1-azoniabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine

C18H20N4O2 — CID 54576071

IUPAC(3S)-N-isoquinolin-3-yl-1-oxidospiro[1-azoniabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine
SMILES[O-][N+]12CCC(CC1)[C@]1(CN=C(Nc3cc4ccccc4cn3)O1)C2
InChIInChI=1S/C18H20N4O2/c23-22-7-5-15(6-8-22)18(12-22)11-20-17(24-18)21-16-9-13-3-1-2-4-14(13)10-19-16/h1-4,9-10,15H,5-8,11-12H2,(H,19,20,21)/t15?,18-,22?/m0/s1
InChIKeyRNRPIIMYEDZXPX-TUAABQIMSA-N
MW324.38 g/mol
LogP2.51
Rot. Bonds1

About (3S)-N-isoquinolin-3-yl-1-oxidospiro[1-azoniabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine

(3S)-N-isoquinolin-3-yl-1-oxidospiro[1-azoniabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine (PubChem CID 54576071) has the molecular formula C18H20N4O2 and a molecular weight of 324.38 g/mol. Its IUPAC name is (3S)-N-isoquinolin-3-yl-1-oxidospiro[1-azoniabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine.

Molecular Properties

Compound Name(3S)-N-isoquinolin-3-yl-1-oxidospiro[1-azoniabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine
PubChem CID54576071
Molecular FormulaC18H20N4O2
Molecular Weight324.38 g/mol
Exact Mass324.16
IUPAC Name(3S)-N-isoquinolin-3-yl-1-oxidospiro[1-azoniabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine
SMILES[O-][N+]12CCC(CC1)[C@]1(CN=C(Nc3cc4ccccc4cn3)O1)C2
InChIInChI=1S/C18H20N4O2/c23-22-7-5-15(6-8-22)18(12-22)11-20-17(24-18)21-16-9-13-3-1-2-4-14(13)10-19-16/h1-4,9-10,15H,5-8,11-12H2,(H,19,20,21)/t15?,18-,22?/m0/s1
InChIKeyRNRPIIMYEDZXPX-TUAABQIMSA-N
XLogP2.51
TPSA69.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

(3S)-1-oxido-N-quinoxalin-2-ylspiro[1-azoniabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine
CID 54588458
(3S)-N-(6-methoxypyrimidin-4-yl)-1-oxidospiro[1-azoniabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine
CID 54588558
(5R,6R)-N-isoquinolin-3-ylspiro[1-azabicyclo[3.2.1]octane-6,5'-4H-1,3-oxazole]-2'-amine
CID 58497605
(3S)-N-(5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrazin-2-yl)-1-oxidospiro[1-azoniabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine
CID 54588755
(3R)-N-(6-methylisoquinolin-3-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine
CID 58088264
(3S)-2'-(5-chloro-4-methyl-2-pyridinyl)-1-oxidospiro[1-azoniabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]
CID 87424964
N-(6,8-dimethylisoquinolin-3-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine
CID 76663400
CID 58088290
CID 58088290
CID 58088189
CID 58088189
(3R)-N-[4-(5-chloro-3-pyridinyl)-2-pyridinyl]spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine
CID 59286675
[2'-[[6-[tert-butyl(dimethyl)silyl]oxy-1,3-benzothiazol-2-yl]amino]spiro[1-azoniabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-1-yl]boranuide
CID 137329712
(3R)-N-(5-phenyl-3-pyridinyl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine
CID 58088139

Frequently Asked Questions

What is the IUPAC name of (3S)-N-isoquinolin-3-yl-1-oxidospiro[1-azoniabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine?
The IUPAC name of (3S)-N-isoquinolin-3-yl-1-oxidospiro[1-azoniabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine (CID 54576071) is (3S)-N-isoquinolin-3-yl-1-oxidospiro[1-azoniabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine.
What is the SMILES notation for (3S)-N-isoquinolin-3-yl-1-oxidospiro[1-azoniabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine?
The canonical SMILES for (3S)-N-isoquinolin-3-yl-1-oxidospiro[1-azoniabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine is [O-][N+]12CCC(CC1)[C@]1(CN=C(Nc3cc4ccccc4cn3)O1)C2.
What is the InChIKey of (3S)-N-isoquinolin-3-yl-1-oxidospiro[1-azoniabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine?
The InChIKey is RNRPIIMYEDZXPX-TUAABQIMSA-N. The full InChI is InChI=1S/C18H20N4O2/c23-22-7-5-15(6-8-22)18(12-22)11-20-17(24-18)21-16-9-13-3-1-2-4-14(13)10-19-16/h1-4,9-10,15H,5-8,11-12H2,(H,19,20,21)/t15?,18-,22?/m0/s1.
What are the key properties of (3S)-N-isoquinolin-3-yl-1-oxidospiro[1-azoniabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine?
(3S)-N-isoquinolin-3-yl-1-oxidospiro[1-azoniabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine has a molecular weight of 324.38 g/mol, XLogP of 2.51, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-isoquinolin-3-yl-1-oxidospiro[1-azoniabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine is sourced from PubChem (CID 54576071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).