[3-(3-methyl-2-oxo-6-propyl-7,8-dihydro-5H-[1,3]oxazolo[5,4-g]isoquinolin-5-yl)phenyl] benzoate

C27H26N2O4 — CID 46225926

IUPAC[3-(3-methyl-2-oxo-6-propyl-7,8-dihydro-5H-[1,3]oxazolo[5,4-g]isoquinolin-5-yl)phenyl] benzoate
SMILESCCCN1CCc2cc3oc(=O)n(C)c3cc2C1c1cccc(OC(=O)c2ccccc2)c1
InChIInChI=1S/C27H26N2O4/c1-3-13-29-14-12-19-16-24-23(28(2)27(31)33-24)17-22(19)25(29)20-10-7-11-21(15-20)32-26(30)18-8-5-4-6-9-18/h4-11,15-17,25H,3,12-14H2,1-2H3
InChIKeyFJOZJJCQRQWGHS-UHFFFAOYSA-N
MW442.52 g/mol
LogP4.71
Rot. Bonds5

About [3-(3-methyl-2-oxo-6-propyl-7,8-dihydro-5H-[1,3]oxazolo[5,4-g]isoquinolin-5-yl)phenyl] benzoate

[3-(3-methyl-2-oxo-6-propyl-7,8-dihydro-5H-[1,3]oxazolo[5,4-g]isoquinolin-5-yl)phenyl] benzoate (PubChem CID 46225926) has the molecular formula C27H26N2O4 and a molecular weight of 442.52 g/mol. Its IUPAC name is [3-(3-methyl-2-oxo-6-propyl-7,8-dihydro-5H-[1,3]oxazolo[5,4-g]isoquinolin-5-yl)phenyl] benzoate.

Molecular Properties

Compound Name[3-(3-methyl-2-oxo-6-propyl-7,8-dihydro-5H-[1,3]oxazolo[5,4-g]isoquinolin-5-yl)phenyl] benzoate
PubChem CID46225926
Molecular FormulaC27H26N2O4
Molecular Weight442.52 g/mol
Exact Mass442.19
IUPAC Name[3-(3-methyl-2-oxo-6-propyl-7,8-dihydro-5H-[1,3]oxazolo[5,4-g]isoquinolin-5-yl)phenyl] benzoate
SMILESCCCN1CCc2cc3oc(=O)n(C)c3cc2C1c1cccc(OC(=O)c2ccccc2)c1
InChIInChI=1S/C27H26N2O4/c1-3-13-29-14-12-19-16-24-23(28(2)27(31)33-24)17-22(19)25(29)20-10-7-11-21(15-20)32-26(30)18-8-5-4-6-9-18/h4-11,15-17,25H,3,12-14H2,1-2H3
InChIKeyFJOZJJCQRQWGHS-UHFFFAOYSA-N
XLogP4.71
TPSA64.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-(3-methyl-2-oxo-6-propyl-7,8-dihydro-5H-[1,3]oxazolo[5,4-g]isoquinolin-5-yl)phenyl] benzoate?
The IUPAC name of [3-(3-methyl-2-oxo-6-propyl-7,8-dihydro-5H-[1,3]oxazolo[5,4-g]isoquinolin-5-yl)phenyl] benzoate (CID 46225926) is [3-(3-methyl-2-oxo-6-propyl-7,8-dihydro-5H-[1,3]oxazolo[5,4-g]isoquinolin-5-yl)phenyl] benzoate.
What is the SMILES notation for [3-(3-methyl-2-oxo-6-propyl-7,8-dihydro-5H-[1,3]oxazolo[5,4-g]isoquinolin-5-yl)phenyl] benzoate?
The canonical SMILES for [3-(3-methyl-2-oxo-6-propyl-7,8-dihydro-5H-[1,3]oxazolo[5,4-g]isoquinolin-5-yl)phenyl] benzoate is CCCN1CCc2cc3oc(=O)n(C)c3cc2C1c1cccc(OC(=O)c2ccccc2)c1.
What is the InChIKey of [3-(3-methyl-2-oxo-6-propyl-7,8-dihydro-5H-[1,3]oxazolo[5,4-g]isoquinolin-5-yl)phenyl] benzoate?
The InChIKey is FJOZJJCQRQWGHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O4/c1-3-13-29-14-12-19-16-24-23(28(2)27(31)33-24)17-22(19)25(29)20-10-7-11-21(15-20)32-26(30)18-8-5-4-6-9-18/h4-11,15-17,25H,3,12-14H2,1-2H3.
What are the key properties of [3-(3-methyl-2-oxo-6-propyl-7,8-dihydro-5H-[1,3]oxazolo[5,4-g]isoquinolin-5-yl)phenyl] benzoate?
[3-(3-methyl-2-oxo-6-propyl-7,8-dihydro-5H-[1,3]oxazolo[5,4-g]isoquinolin-5-yl)phenyl] benzoate has a molecular weight of 442.52 g/mol, XLogP of 4.71, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-methyl-2-oxo-6-propyl-7,8-dihydro-5H-[1,3]oxazolo[5,4-g]isoquinolin-5-yl)phenyl] benzoate is sourced from PubChem (CID 46225926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).