7-Hydroxy-6-propyl-2,3-dihydro-1H,5H-pyrido[3,2,1-ij]quinolin-5-one|4-hydroxy-3-propyl-1-azatricyclo[7.3.1.0^{5,13}]trideca-3,5,7,9(13)-tetraen-2-one|4-hydroxy-3-propyl-1-azatricyclo[7.3.1.0^{5,13}]...

General Information

Structure

Molecular Formula

C₁₅H₁₇NO₂

Molecular Mass

243.30098

Exact Mass

243.12592879

Charge

InChI

InChI=1S/C15H17NO2/c1-2-5-12-14(17)11-8-3-6-10-7-4-9-16(13(10)11)15(12)18/h3,6,8,17H,2,4-5,7,9H2,1H3

InChIKey

YNKWZUUUFSSUCU-UHFFFAOYSA-N

Canonic Smiles

CCCc1c(O)c2cccc3c2n(c1=O)CCC3

Isomeric Smiles

n12c(=O)c(c(c3c1c(CCC2)ccc3)O)CCC

Calculated Properties

JChem

Acid pKa

7.3479958

H Acceptors

H Donor

LogD (pH = 5.5)

2.470685

LogD (pH = 7.4)

2.1497104

Log P

2.4768064

Molar Refractivity

71.7571

Polarizability

27.077509

Polar Surface Area

40.54

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

Synonyms

7-Hydroxy-6-propyl-2,3-dihydro-1H,5H-pyrido[3,2,1-ij]quinolin-5-one

IUPAC name

4-hydroxy-3-propyl-1-azatricyclo[7.3.1.0^{5,13}]trideca-3,5,7,9(13)-tetraen-2-one 4-hydroxy-3-propyl-1-azatricyclo[7.3.1.0?,??]trideca-3,5,7,9(13)-tetraen-2-one

IUPAC Traditional name

4-hydroxy-3-propyl-1-azatricyclo[7.3.1.0^{5,13}]trideca-3,5,7,9(13)-tetraen-2-one 4-hydroxy-3-propyl-1-azatricyclo[7.3.1.0?,??]trideca-3,5,7,9(13)-tetraen-2-one

Names and Identifiers

Registration numbers

MDL Number

MFCD03791142

PubChem CID

54678795

PubChem SID

161003133

Registration numbers

Properties

Safety Information

MSDS Link