(5R,10aS)-5-undecyl-1,5,10,10a-tetrahydro-[1,3]oxazolo[3,4-b]isoquinolin-3-one

C22H33NO2 — CID 44889799

IUPAC(5R,10aS)-5-undecyl-1,5,10,10a-tetrahydro-[1,3]oxazolo[3,4-b]isoquinolin-3-one
SMILESCCCCCCCCCCC[C@@H]1c2ccccc2C[C@H]2COC(=O)N21
InChIInChI=1S/C22H33NO2/c1-2-3-4-5-6-7-8-9-10-15-21-20-14-12-11-13-18(20)16-19-17-25-22(24)23(19)21/h11-14,19,21H,2-10,15-17H2,1H3/t19-,21+/m0/s1
InChIKeyDRVUEJLEHWMDMC-PZJWPPBQSA-N
MW343.51 g/mol
LogP6.03
Rot. Bonds10

About (5R,10aS)-5-undecyl-1,5,10,10a-tetrahydro-[1,3]oxazolo[3,4-b]isoquinolin-3-one

(5R,10aS)-5-undecyl-1,5,10,10a-tetrahydro-[1,3]oxazolo[3,4-b]isoquinolin-3-one (PubChem CID 44889799) has the molecular formula C22H33NO2 and a molecular weight of 343.51 g/mol. Its IUPAC name is (5R,10aS)-5-undecyl-1,5,10,10a-tetrahydro-[1,3]oxazolo[3,4-b]isoquinolin-3-one.

Molecular Properties

Compound Name(5R,10aS)-5-undecyl-1,5,10,10a-tetrahydro-[1,3]oxazolo[3,4-b]isoquinolin-3-one
PubChem CID44889799
Molecular FormulaC22H33NO2
Molecular Weight343.51 g/mol
Exact Mass343.25
IUPAC Name(5R,10aS)-5-undecyl-1,5,10,10a-tetrahydro-[1,3]oxazolo[3,4-b]isoquinolin-3-one
SMILESCCCCCCCCCCC[C@@H]1c2ccccc2C[C@H]2COC(=O)N21
InChIInChI=1S/C22H33NO2/c1-2-3-4-5-6-7-8-9-10-15-21-20-14-12-11-13-18(20)16-19-17-25-22(24)23(19)21/h11-14,19,21H,2-10,15-17H2,1H3/t19-,21+/m0/s1
InChIKeyDRVUEJLEHWMDMC-PZJWPPBQSA-N
XLogP6.03
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.51
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5R,10aS)-5-undecyl-1,5,10,10a-tetrahydro-[1,3]oxazolo[3,4-b]isoquinolin-3-one?
The IUPAC name of (5R,10aS)-5-undecyl-1,5,10,10a-tetrahydro-[1,3]oxazolo[3,4-b]isoquinolin-3-one (CID 44889799) is (5R,10aS)-5-undecyl-1,5,10,10a-tetrahydro-[1,3]oxazolo[3,4-b]isoquinolin-3-one.
What is the SMILES notation for (5R,10aS)-5-undecyl-1,5,10,10a-tetrahydro-[1,3]oxazolo[3,4-b]isoquinolin-3-one?
The canonical SMILES for (5R,10aS)-5-undecyl-1,5,10,10a-tetrahydro-[1,3]oxazolo[3,4-b]isoquinolin-3-one is CCCCCCCCCCC[C@@H]1c2ccccc2C[C@H]2COC(=O)N21.
What is the InChIKey of (5R,10aS)-5-undecyl-1,5,10,10a-tetrahydro-[1,3]oxazolo[3,4-b]isoquinolin-3-one?
The InChIKey is DRVUEJLEHWMDMC-PZJWPPBQSA-N. The full InChI is InChI=1S/C22H33NO2/c1-2-3-4-5-6-7-8-9-10-15-21-20-14-12-11-13-18(20)16-19-17-25-22(24)23(19)21/h11-14,19,21H,2-10,15-17H2,1H3/t19-,21+/m0/s1.
What are the key properties of (5R,10aS)-5-undecyl-1,5,10,10a-tetrahydro-[1,3]oxazolo[3,4-b]isoquinolin-3-one?
(5R,10aS)-5-undecyl-1,5,10,10a-tetrahydro-[1,3]oxazolo[3,4-b]isoquinolin-3-one has a molecular weight of 343.51 g/mol, XLogP of 6.03, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,10aS)-5-undecyl-1,5,10,10a-tetrahydro-[1,3]oxazolo[3,4-b]isoquinolin-3-one is sourced from PubChem (CID 44889799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).