(2R)-N-isoquinolin-3-ylspiro[bicyclo[2.2.2]octane-2,5'-oxadiazolidine]-3'-amine

C18H22N4O — CID 129056744

IUPAC(2R)-N-isoquinolin-3-ylspiro[bicyclo[2.2.2]octane-2,5'-oxadiazolidine]-3'-amine
SMILESc1ccc2cc(NN3C[C@]4(CC5CCC4CC5)ON3)ncc2c1
InChIInChI=1S/C18H22N4O/c1-2-4-15-11-19-17(9-14(15)3-1)20-22-12-18(23-21-22)10-13-5-7-16(18)8-6-13/h1-4,9,11,13,16,21H,5-8,10,12H2,(H,19,20)/t13?,16?,18-/m0/s1
InChIKeyYHECROQYXPVFGD-AUCFXJAVSA-N
MW310.40 g/mol
LogP3.26
Rot. Bonds2

About (2R)-N-isoquinolin-3-ylspiro[bicyclo[2.2.2]octane-2,5'-oxadiazolidine]-3'-amine

(2R)-N-isoquinolin-3-ylspiro[bicyclo[2.2.2]octane-2,5'-oxadiazolidine]-3'-amine (PubChem CID 129056744) has the molecular formula C18H22N4O and a molecular weight of 310.40 g/mol. Its IUPAC name is (2R)-N-isoquinolin-3-ylspiro[bicyclo[2.2.2]octane-2,5'-oxadiazolidine]-3'-amine.

Molecular Properties

Compound Name(2R)-N-isoquinolin-3-ylspiro[bicyclo[2.2.2]octane-2,5'-oxadiazolidine]-3'-amine
PubChem CID129056744
Molecular FormulaC18H22N4O
Molecular Weight310.40 g/mol
Exact Mass310.18
IUPAC Name(2R)-N-isoquinolin-3-ylspiro[bicyclo[2.2.2]octane-2,5'-oxadiazolidine]-3'-amine
SMILESc1ccc2cc(NN3C[C@]4(CC5CCC4CC5)ON3)ncc2c1
InChIInChI=1S/C18H22N4O/c1-2-4-15-11-19-17(9-14(15)3-1)20-22-12-18(23-21-22)10-13-5-7-16(18)8-6-13/h1-4,9,11,13,16,21H,5-8,10,12H2,(H,19,20)/t13?,16?,18-/m0/s1
InChIKeyYHECROQYXPVFGD-AUCFXJAVSA-N
XLogP3.26
TPSA49.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-isoquinolin-3-ylspiro[bicyclo[2.2.2]octane-2,5'-oxadiazolidine]-3'-amine?
The IUPAC name of (2R)-N-isoquinolin-3-ylspiro[bicyclo[2.2.2]octane-2,5'-oxadiazolidine]-3'-amine (CID 129056744) is (2R)-N-isoquinolin-3-ylspiro[bicyclo[2.2.2]octane-2,5'-oxadiazolidine]-3'-amine.
What is the SMILES notation for (2R)-N-isoquinolin-3-ylspiro[bicyclo[2.2.2]octane-2,5'-oxadiazolidine]-3'-amine?
The canonical SMILES for (2R)-N-isoquinolin-3-ylspiro[bicyclo[2.2.2]octane-2,5'-oxadiazolidine]-3'-amine is c1ccc2cc(NN3C[C@]4(CC5CCC4CC5)ON3)ncc2c1.
What is the InChIKey of (2R)-N-isoquinolin-3-ylspiro[bicyclo[2.2.2]octane-2,5'-oxadiazolidine]-3'-amine?
The InChIKey is YHECROQYXPVFGD-AUCFXJAVSA-N. The full InChI is InChI=1S/C18H22N4O/c1-2-4-15-11-19-17(9-14(15)3-1)20-22-12-18(23-21-22)10-13-5-7-16(18)8-6-13/h1-4,9,11,13,16,21H,5-8,10,12H2,(H,19,20)/t13?,16?,18-/m0/s1.
What are the key properties of (2R)-N-isoquinolin-3-ylspiro[bicyclo[2.2.2]octane-2,5'-oxadiazolidine]-3'-amine?
(2R)-N-isoquinolin-3-ylspiro[bicyclo[2.2.2]octane-2,5'-oxadiazolidine]-3'-amine has a molecular weight of 310.40 g/mol, XLogP of 3.26, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-isoquinolin-3-ylspiro[bicyclo[2.2.2]octane-2,5'-oxadiazolidine]-3'-amine is sourced from PubChem (CID 129056744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).