CAS 115662-09-4|8-hydroxy-1,1,7,7-tetramethyl-2,3,6,7-tetrahydro-1H,5H-pyrido[3,2,1-ij]quinoline-9-carboxaldehyde|6-hydroxy-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.0^{5,13}]trideca-5,7,9(13)-trien...

General Information

Structure

Molecular Formula

C₁₇H₂₃NO₂

Molecular Mass

273.37002

Exact Mass

273.17287898

Charge

InChI

InChI=1S/C17H23NO2/c1-16(2)5-7-18-8-6-17(3,4)13-14(18)12(16)9-11(10-19)15(13)20/h9-10,20H,5-8H2,1-4H3

InChIKey

ZBVWJSQPIHQKQJ-UHFFFAOYSA-N

Canonic Smiles

O=Cc1cc2c3c(c1O)C(C)(C)CCN3CCC2(C)C

Isomeric Smiles

N12c3c(cc(c(c3C(C)(C)CC1)O)C=O)C(C)(C)CC2

Calculated Properties

JChem

Acid pKa

9.390662

H Acceptors

H Donor

LogD (pH = 5.5)

4.282648

LogD (pH = 7.4)

4.27888

Log P

4.2832737

Molar Refractivity

82.9201

Polarizability

30.764334

Polar Surface Area

40.54

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Academic Data

Commercial Catalog

Data Source

Names and Identifiers

Synonyms

8-hydroxy-1,1,7,7-tetramethyl-2,3,6,7-tetrahydro-1H,5H-pyrido[3,2,1-ij]quinoline-9-carboxaldehyde8-Hydroxy-1,1,7,7-tetramethyljulolidine-9-carboxaldehyde

IUPAC Traditional name

6-hydroxy-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.0^{5,13}]trideca-5,7,9(13)-triene-7-carbaldehyde 8-hydroxy-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.0⁵,¹³]trideca-5,7,9(13)-triene-7-carbaldehyde

IUPAC name

Names and Identifiers

Registration numbers

CAS Number

MDL Number

PubChem SID

PubChem CID

Registration numbers