(5R,10aR)-5-[(5R,10aR)-3-oxo-1,5,10,10a-tetrahydro-[1,3]oxazolo[3,4-b]isoquinolin-5-yl]-1,5,10,10a-tetrahydro-[1,3]oxazolo[3,4-b]isoquinolin-3-one

C22H20N2O4 — CID 155328439

IUPAC(5R,10aR)-5-[(5R,10aR)-3-oxo-1,5,10,10a-tetrahydro-[1,3]oxazolo[3,4-b]isoquinolin-5-yl]-1,5,10,10a-tetrahydro-[1,3]oxazolo[3,4-b]isoquinolin-3-one
SMILESO=C1OC[C@H]2Cc3ccccc3[C@H]([C@H]3c4ccccc4C[C@@H]4COC(=O)N43)N12
InChIInChI=1S/C22H20N2O4/c25-21-23-15(11-27-21)9-13-5-1-3-7-17(13)19(23)20-18-8-4-2-6-14(18)10-16-12-28-22(26)24(16)20/h1-8,15-16,19-20H,9-12H2/t15-,16-,19-,20-/m1/s1
InChIKeyPETGNSFTKCXKGV-XNFNUYLZSA-N
MW376.41 g/mol
LogP3.22
Rot. Bonds1

About (5R,10aR)-5-[(5R,10aR)-3-oxo-1,5,10,10a-tetrahydro-[1,3]oxazolo[3,4-b]isoquinolin-5-yl]-1,5,10,10a-tetrahydro-[1,3]oxazolo[3,4-b]isoquinolin-3-one

(5R,10aR)-5-[(5R,10aR)-3-oxo-1,5,10,10a-tetrahydro-[1,3]oxazolo[3,4-b]isoquinolin-5-yl]-1,5,10,10a-tetrahydro-[1,3]oxazolo[3,4-b]isoquinolin-3-one (PubChem CID 155328439) has the molecular formula C22H20N2O4 and a molecular weight of 376.41 g/mol. Its IUPAC name is (5R,10aR)-5-[(5R,10aR)-3-oxo-1,5,10,10a-tetrahydro-[1,3]oxazolo[3,4-b]isoquinolin-5-yl]-1,5,10,10a-tetrahydro-[1,3]oxazolo[3,4-b]isoquinolin-3-one.

Molecular Properties

Compound Name(5R,10aR)-5-[(5R,10aR)-3-oxo-1,5,10,10a-tetrahydro-[1,3]oxazolo[3,4-b]isoquinolin-5-yl]-1,5,10,10a-tetrahydro-[1,3]oxazolo[3,4-b]isoquinolin-3-one
PubChem CID155328439
Molecular FormulaC22H20N2O4
Molecular Weight376.41 g/mol
Exact Mass376.14
IUPAC Name(5R,10aR)-5-[(5R,10aR)-3-oxo-1,5,10,10a-tetrahydro-[1,3]oxazolo[3,4-b]isoquinolin-5-yl]-1,5,10,10a-tetrahydro-[1,3]oxazolo[3,4-b]isoquinolin-3-one
SMILESO=C1OC[C@H]2Cc3ccccc3[C@H]([C@H]3c4ccccc4C[C@@H]4COC(=O)N43)N12
InChIInChI=1S/C22H20N2O4/c25-21-23-15(11-27-21)9-13-5-1-3-7-17(13)19(23)20-18-8-4-2-6-14(18)10-16-12-28-22(26)24(16)20/h1-8,15-16,19-20H,9-12H2/t15-,16-,19-,20-/m1/s1
InChIKeyPETGNSFTKCXKGV-XNFNUYLZSA-N
XLogP3.22
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.41
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (5R,10aR)-5-[(5R,10aR)-3-oxo-1,5,10,10a-tetrahydro-[1,3]oxazolo[3,4-b]isoquinolin-5-yl]-1,5,10,10a-tetrahydro-[1,3]oxazolo[3,4-b]isoquinolin-3-one with MolForge

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Launch Full Analysis

Related Compounds

(5S,10aS)-5-(methoxymethyl)-1,5,10,10a-tetrahydro-[1,3]oxazolo[3,4-b]isoquinolin-3-one
CID 11458939
(5R,10aS)-5-undecyl-1,5,10,10a-tetrahydro-[1,3]oxazolo[3,4-b]isoquinolin-3-one
CID 44889799
(10R)-10-phenyl-13-oxa-8,11-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-12-one
CID 25055883
1-[1-(2-methylsulfonylacetyl)piperidin-4-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one
CID 3675018
1-amino-1,2,5,9b-tetrahydropyrrolo[2,1-a]isoindol-3-one
CID 83817792
(1S,9R)-12-phenyl-12-azatricyclo[7.2.1.02,7]dodeca-2,4,6-triene
CID 46904866
(1S)-1,5-dimethyl-1,5,10,10a-tetrahydro-[1,3]oxazolo[3,4-b]isoquinolin-3-one
CID 163388945
10-pyridin-2-yl-13-oxa-8,11-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-12-one
CID 25055350
17-hydroxy-17-azatetracyclo[7.7.1.02,7.011,16]heptadeca-2,4,6,11,13,15-hexaene
CID 15580929
9-bromo-1,5,10,10a-tetrahydro-[1,3]oxazolo[3,4-b]isoquinolin-3-one
CID 163283035
(10aR)-5,9,10,10a-tetrahydro-1H-[1,3]oxazolo[3,4-b]isoquinolin-9-id-3-one;yttrium
CID 164848305
(3aS,8bR)-1-[1-(3-methylsulfanylpropanoyl)piperidin-4-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one
CID 23959923

Frequently Asked Questions

What is the IUPAC name of (5R,10aR)-5-[(5R,10aR)-3-oxo-1,5,10,10a-tetrahydro-[1,3]oxazolo[3,4-b]isoquinolin-5-yl]-1,5,10,10a-tetrahydro-[1,3]oxazolo[3,4-b]isoquinolin-3-one?
The IUPAC name of (5R,10aR)-5-[(5R,10aR)-3-oxo-1,5,10,10a-tetrahydro-[1,3]oxazolo[3,4-b]isoquinolin-5-yl]-1,5,10,10a-tetrahydro-[1,3]oxazolo[3,4-b]isoquinolin-3-one (CID 155328439) is (5R,10aR)-5-[(5R,10aR)-3-oxo-1,5,10,10a-tetrahydro-[1,3]oxazolo[3,4-b]isoquinolin-5-yl]-1,5,10,10a-tetrahydro-[1,3]oxazolo[3,4-b]isoquinolin-3-one.
What is the SMILES notation for (5R,10aR)-5-[(5R,10aR)-3-oxo-1,5,10,10a-tetrahydro-[1,3]oxazolo[3,4-b]isoquinolin-5-yl]-1,5,10,10a-tetrahydro-[1,3]oxazolo[3,4-b]isoquinolin-3-one?
The canonical SMILES for (5R,10aR)-5-[(5R,10aR)-3-oxo-1,5,10,10a-tetrahydro-[1,3]oxazolo[3,4-b]isoquinolin-5-yl]-1,5,10,10a-tetrahydro-[1,3]oxazolo[3,4-b]isoquinolin-3-one is O=C1OC[C@H]2Cc3ccccc3[C@H]([C@H]3c4ccccc4C[C@@H]4COC(=O)N43)N12.
What is the InChIKey of (5R,10aR)-5-[(5R,10aR)-3-oxo-1,5,10,10a-tetrahydro-[1,3]oxazolo[3,4-b]isoquinolin-5-yl]-1,5,10,10a-tetrahydro-[1,3]oxazolo[3,4-b]isoquinolin-3-one?
The InChIKey is PETGNSFTKCXKGV-XNFNUYLZSA-N. The full InChI is InChI=1S/C22H20N2O4/c25-21-23-15(11-27-21)9-13-5-1-3-7-17(13)19(23)20-18-8-4-2-6-14(18)10-16-12-28-22(26)24(16)20/h1-8,15-16,19-20H,9-12H2/t15-,16-,19-,20-/m1/s1.
What are the key properties of (5R,10aR)-5-[(5R,10aR)-3-oxo-1,5,10,10a-tetrahydro-[1,3]oxazolo[3,4-b]isoquinolin-5-yl]-1,5,10,10a-tetrahydro-[1,3]oxazolo[3,4-b]isoquinolin-3-one?
(5R,10aR)-5-[(5R,10aR)-3-oxo-1,5,10,10a-tetrahydro-[1,3]oxazolo[3,4-b]isoquinolin-5-yl]-1,5,10,10a-tetrahydro-[1,3]oxazolo[3,4-b]isoquinolin-3-one has a molecular weight of 376.41 g/mol, XLogP of 3.22, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,10aR)-5-[(5R,10aR)-3-oxo-1,5,10,10a-tetrahydro-[1,3]oxazolo[3,4-b]isoquinolin-5-yl]-1,5,10,10a-tetrahydro-[1,3]oxazolo[3,4-b]isoquinolin-3-one is sourced from PubChem (CID 155328439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).