4-hydroxy-N-{2-[(2-hydroxyethyl)amino]ethyl}-2-oxo-1-azatricyclo[7.3.1.0^{5,13}]trideca-3,5,7,9(13)-tetraene-3-carboxamide hydrochloride|4-hydroxy-N-{2-[(2-hydroxyethyl)amino]ethyl}-2-oxo-1-azatricy...

General Information

Structure

Molecular Formula

C₁₇H₂₂ClN₃O₄

Molecular Mass

367.82728

Exact Mass

367.12988388

Charge

InChI

InChI=1S/C17H21N3O4.ClH/c21-10-8-18-6-7-19-16(23)13-15(22)12-5-1-3-11-4-2-9-20(14(11)12)17(13)24;/h1,3,5,18,21-22H,2,4,6-10H2,(H,19,23);1H

InChIKey

DEDMCTLTMRFQDN-UHFFFAOYSA-N

Canonic Smiles

Oc1c(C(=O)NCCNCCO)c(=O)n2c3c1cccc3CCC2.Cl

Isomeric Smiles

c1(c(=O)n2c3c(c1O)cccc3CCC2)C(=O)NCCNCCO.Cl

Calculated Properties

JChem

Acid pKa

6.3143363

H Acceptors

H Donor

LogD (pH = 5.5)

-3.3821087

LogD (pH = 7.4)

-2.6261027

Log P

-2.6273916

Molar Refractivity

90.0079

Polarizability

34.15004

Polar Surface Area

101.9

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC Traditional name

4-hydroxy-N-{2-[(2-hydroxyethyl)amino]ethyl}-2-oxo-1-azatricyclo[7.3.1.0^{5,13}]trideca-3,5,7,9(13)-tetraene-3-carboxamide hydrochloride 4-hydroxy-N-{2-[(2-hydroxyethyl)amino]ethyl}-2-oxo-1-azatricyclo[7.3.1.0⁵,¹³]trideca-3,5,7,9(13)-tetraene-3-carboxamide hydrochloride

IUPAC name

Synonyms

1-Hydroxy-3-oxo-6,7-dihydro-3H,5H-pyrido[3,2,1-ij] quinoline-2-carboxylic acid [2-(2-hydroxy-ethylami

Names and Identifiers

Registration numbers

PubChem SID

162055635

MDL Number

MFCD03933196

PubChem CID

54686758

Registration numbers