(3R)-N-(6-chloro-1-methylisoquinolin-3-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine

C19H21ClN4O — CID 59286586

IUPAC(3R)-N-(6-chloro-1-methylisoquinolin-3-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine
SMILESCc1nc(NC2=NC[C@@]3(CN4CCC3CC4)O2)cc2cc(Cl)ccc12
InChIInChI=1S/C19H21ClN4O/c1-12-16-3-2-15(20)8-13(16)9-17(22-12)23-18-21-10-19(25-18)11-24-6-4-14(19)5-7-24/h2-3,8-9,14H,4-7,10-11H2,1H3,(H,21,22,23)/t19-/m0/s1
InChIKeyFPSWJGVRCHKOKL-IBGZPJMESA-N
MW356.86 g/mol
LogP3.46
Rot. Bonds1

About (3R)-N-(6-chloro-1-methylisoquinolin-3-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine

(3R)-N-(6-chloro-1-methylisoquinolin-3-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine (PubChem CID 59286586) has the molecular formula C19H21ClN4O and a molecular weight of 356.86 g/mol. Its IUPAC name is (3R)-N-(6-chloro-1-methylisoquinolin-3-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine.

Molecular Properties

Compound Name(3R)-N-(6-chloro-1-methylisoquinolin-3-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine
PubChem CID59286586
Molecular FormulaC19H21ClN4O
Molecular Weight356.86 g/mol
Exact Mass356.14
IUPAC Name(3R)-N-(6-chloro-1-methylisoquinolin-3-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine
SMILESCc1nc(NC2=NC[C@@]3(CN4CCC3CC4)O2)cc2cc(Cl)ccc12
InChIInChI=1S/C19H21ClN4O/c1-12-16-3-2-15(20)8-13(16)9-17(22-12)23-18-21-10-19(25-18)11-24-6-4-14(19)5-7-24/h2-3,8-9,14H,4-7,10-11H2,1H3,(H,21,22,23)/t19-/m0/s1
InChIKeyFPSWJGVRCHKOKL-IBGZPJMESA-N
XLogP3.46
TPSA49.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.86
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3R)-N-(6-chloro-1-methylisoquinolin-3-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine with MolForge

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Related Compounds

3-(6-chloro-1-methylisoquinolin-3-yl)spiro[1,3-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-2-amine
CID 66724721
N-(5-bromo-6-chloropyrazin-2-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine
CID 75954292
(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
N-(6-chloropyridazin-3-yl)spiro[1-azabicyclo[2.2.2]octane-3,6'-4,5-dihydro-1,3-oxazine]-2'-amine
CID 72709934
N-(5-pyridin-3-ylpyrazin-2-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine
CID 76663413
(3R)-N-(5-phenyl-3-pyridinyl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine
CID 58088139
N-(4-methoxy-1,3-benzothiazol-2-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine
CID 134155582
3-(1-methylisoquinolin-3-yl)spiro[1,3-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-2-amine
CID 66724664
N-(5-methyl-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)spiro[1-azabicyclo[2.2.2]octane-3,6'-4,5-dihydro-1,3-oxazine]-2'-amine
CID 123764481
CID 58088189
CID 58088189
3-[6-(4-chlorophenyl)pyrimidin-4-yl]spiro[1,3-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-2-amine
CID 66724782
1-methyl-3-spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-ylindol-5-ol;hydrate;trihydrochloride
CID 70373578

Frequently Asked Questions

What is the IUPAC name of (3R)-N-(6-chloro-1-methylisoquinolin-3-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine?
The IUPAC name of (3R)-N-(6-chloro-1-methylisoquinolin-3-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine (CID 59286586) is (3R)-N-(6-chloro-1-methylisoquinolin-3-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine.
What is the SMILES notation for (3R)-N-(6-chloro-1-methylisoquinolin-3-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine?
The canonical SMILES for (3R)-N-(6-chloro-1-methylisoquinolin-3-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine is Cc1nc(NC2=NC[C@@]3(CN4CCC3CC4)O2)cc2cc(Cl)ccc12.
What is the InChIKey of (3R)-N-(6-chloro-1-methylisoquinolin-3-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine?
The InChIKey is FPSWJGVRCHKOKL-IBGZPJMESA-N. The full InChI is InChI=1S/C19H21ClN4O/c1-12-16-3-2-15(20)8-13(16)9-17(22-12)23-18-21-10-19(25-18)11-24-6-4-14(19)5-7-24/h2-3,8-9,14H,4-7,10-11H2,1H3,(H,21,22,23)/t19-/m0/s1.
What are the key properties of (3R)-N-(6-chloro-1-methylisoquinolin-3-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine?
(3R)-N-(6-chloro-1-methylisoquinolin-3-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine has a molecular weight of 356.86 g/mol, XLogP of 3.46, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-(6-chloro-1-methylisoquinolin-3-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine is sourced from PubChem (CID 59286586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).