2-(4-Ethyl-piperazin-1-yl)-N-[4-(2-morpholin-4-yl-4-oxo-1,4-dihydro-quinolin-8-yl)-dibenzothiophen-1-yl]-acetamide|2-(4-ethylpiperazin-1-yl)-N-{6-[2-(morpholin-4-yl)-4-oxo-1,4-dihydroquinolin-8-yl]-...

General Information

Structure

Molecular Formula

C₃₃H₃₅N₅O₃S

Molecular Mass

581.7277

Exact Mass

581.24606101

Charge

InChI

InChI=1S/C33H35N5O3S/c1-2-36-12-14-37(15-13-36)21-30(40)34-26-11-10-23(33-31(26)25-6-3-4-9-28(25)42-33)22-7-5-8-24-27(39)20-29(35-32(22)24)38-16-18-41-19-17-38/h3-11,20H,2,12-19,21H2,1H3,(H,34,40)(H,35,39)

InChIKey

FKOYASIKYGJOEG-UHFFFAOYSA-N

Canonic Smiles

CCN1CCN(CC1)CC(=O)Nc1ccc(c2c1c1ccccc1s2)c1cccc2c1[nH]c(cc2=O)N1CCOCC1

Isomeric Smiles

C(=O)(CN1CCN(CC1)CC)Nc1c2c(sc3c2cccc3)c(cc1)c1cccc2c(=O)cc([nH]c12)N1CCOCC1

Calculated Properties

JChem

Acid pKa

11.795169

H Acceptors

H Donor

LogD (pH = 5.5)

2.5870953

LogD (pH = 7.4)

4.3918695

Log P

4.997828

Molar Refractivity

180.8998

Polarizability

67.47362

Polar Surface Area

77.15

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Academic Data

Commercial Catalog

Data Source

Names and Identifiers

IUPAC name

2-(4-ethylpiperazin-1-yl)-N-{6-[2-(morpholin-4-yl)-4-oxo-1,4-dihydroquinolin-8-yl]-8-thiatricyclo[7.4.0.0^{2,7}]trideca-1(13),2,4,6,9,11-hexaen-3-yl}acetamide

Synonyms

2-(4-Ethyl-piperazin-1-yl)-N-[4-(2-morpholin-4-yl-4-oxo-1,4-dihydro-quinolin-8-yl)-dibenzothiophen-1-yl]-acetamide

IUPAC Traditional name

2-(4-ethylpiperazin-1-yl)-N-{6-[2-(morpholin-4-yl)-4-oxo-1H-quinolin-8-yl]-8-thiatricyclo[7.4.0.0^{2,7}]trideca-1(13),2,4,6,9,11-hexaen-3-yl}acetamide

Names and Identifiers

Registration numbers

PubChem CID

49858248

PubChem SID

162103605

Registration numbers

Properties

Safety Information

MSDS Link

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Storage Warning