(5R,6R)-N-isoquinolin-3-ylspiro[1-azabicyclo[3.2.1]octane-6,5'-4H-1,3-oxazole]-2'-amine

C18H20N4O — CID 58497605

IUPAC(5R,6R)-N-isoquinolin-3-ylspiro[1-azabicyclo[3.2.1]octane-6,5'-4H-1,3-oxazole]-2'-amine
SMILESc1ccc2cc(NC3=NC[C@@]4(CN5CCC[C@@H]4C5)O3)ncc2c1
InChIInChI=1S/C18H20N4O/c1-2-5-14-9-19-16(8-13(14)4-1)21-17-20-11-18(23-17)12-22-7-3-6-15(18)10-22/h1-2,4-5,8-9,15H,3,6-7,10-12H2,(H,19,20,21)/t15-,18+/m1/s1
InChIKeyINZMPMXFZHRBMS-QAPCUYQASA-N
MW308.38 g/mol
LogP2.50
Rot. Bonds1

About (5R,6R)-N-isoquinolin-3-ylspiro[1-azabicyclo[3.2.1]octane-6,5'-4H-1,3-oxazole]-2'-amine

(5R,6R)-N-isoquinolin-3-ylspiro[1-azabicyclo[3.2.1]octane-6,5'-4H-1,3-oxazole]-2'-amine (PubChem CID 58497605) has the molecular formula C18H20N4O and a molecular weight of 308.38 g/mol. Its IUPAC name is (5R,6R)-N-isoquinolin-3-ylspiro[1-azabicyclo[3.2.1]octane-6,5'-4H-1,3-oxazole]-2'-amine.

Molecular Properties

Compound Name(5R,6R)-N-isoquinolin-3-ylspiro[1-azabicyclo[3.2.1]octane-6,5'-4H-1,3-oxazole]-2'-amine
PubChem CID58497605
Molecular FormulaC18H20N4O
Molecular Weight308.38 g/mol
Exact Mass308.16
IUPAC Name(5R,6R)-N-isoquinolin-3-ylspiro[1-azabicyclo[3.2.1]octane-6,5'-4H-1,3-oxazole]-2'-amine
SMILESc1ccc2cc(NC3=NC[C@@]4(CN5CCC[C@@H]4C5)O3)ncc2c1
InChIInChI=1S/C18H20N4O/c1-2-5-14-9-19-16(8-13(14)4-1)21-17-20-11-18(23-17)12-22-7-3-6-15(18)10-22/h1-2,4-5,8-9,15H,3,6-7,10-12H2,(H,19,20,21)/t15-,18+/m1/s1
InChIKeyINZMPMXFZHRBMS-QAPCUYQASA-N
XLogP2.50
TPSA49.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-N-(6-methylisoquinolin-3-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine
CID 58088264
(3S)-N-isoquinolin-3-yl-1-oxidospiro[1-azoniabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine
CID 54576071
(3R,4S)-N-pyrrolo[2,1-f][1,2,4]triazin-4-ylspiro[1-azabicyclo[2.2.1]heptane-3,5'-4H-1,3-oxazole]-2'-amine
CID 52934900
(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-(5-bromo-6-chloropyrazin-2-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine
CID 75954292
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-(6-chloro-1-methylisoquinolin-3-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine
CID 59286586
(3R)-N-(5-phenyl-3-pyridinyl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine
CID 58088139
N-([1,3]oxazolo[4,5-b]pyridin-2-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine
CID 76663423
(3R)-N-([1,3]oxazolo[4,5-b]pyridin-2-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]-2'-amine
CID 58088141
(2R)-N-isoquinolin-3-ylspiro[bicyclo[2.2.2]octane-2,5'-oxadiazolidine]-3'-amine
CID 129056744
N-(2,3,4,5,6-pentafluorophenyl)isoquinolin-3-amine
CID 137471576

Frequently Asked Questions

What is the IUPAC name of (5R,6R)-N-isoquinolin-3-ylspiro[1-azabicyclo[3.2.1]octane-6,5'-4H-1,3-oxazole]-2'-amine?
The IUPAC name of (5R,6R)-N-isoquinolin-3-ylspiro[1-azabicyclo[3.2.1]octane-6,5'-4H-1,3-oxazole]-2'-amine (CID 58497605) is (5R,6R)-N-isoquinolin-3-ylspiro[1-azabicyclo[3.2.1]octane-6,5'-4H-1,3-oxazole]-2'-amine.
What is the SMILES notation for (5R,6R)-N-isoquinolin-3-ylspiro[1-azabicyclo[3.2.1]octane-6,5'-4H-1,3-oxazole]-2'-amine?
The canonical SMILES for (5R,6R)-N-isoquinolin-3-ylspiro[1-azabicyclo[3.2.1]octane-6,5'-4H-1,3-oxazole]-2'-amine is c1ccc2cc(NC3=NC[C@@]4(CN5CCC[C@@H]4C5)O3)ncc2c1.
What is the InChIKey of (5R,6R)-N-isoquinolin-3-ylspiro[1-azabicyclo[3.2.1]octane-6,5'-4H-1,3-oxazole]-2'-amine?
The InChIKey is INZMPMXFZHRBMS-QAPCUYQASA-N. The full InChI is InChI=1S/C18H20N4O/c1-2-5-14-9-19-16(8-13(14)4-1)21-17-20-11-18(23-17)12-22-7-3-6-15(18)10-22/h1-2,4-5,8-9,15H,3,6-7,10-12H2,(H,19,20,21)/t15-,18+/m1/s1.
What are the key properties of (5R,6R)-N-isoquinolin-3-ylspiro[1-azabicyclo[3.2.1]octane-6,5'-4H-1,3-oxazole]-2'-amine?
(5R,6R)-N-isoquinolin-3-ylspiro[1-azabicyclo[3.2.1]octane-6,5'-4H-1,3-oxazole]-2'-amine has a molecular weight of 308.38 g/mol, XLogP of 2.50, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6R)-N-isoquinolin-3-ylspiro[1-azabicyclo[3.2.1]octane-6,5'-4H-1,3-oxazole]-2'-amine is sourced from PubChem (CID 58497605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).