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34U : Summary

Code

34U

One-letter code

X

Molecule name

1-{2-[5-(2-methoxyethoxy)-1H-benzimidazol-1-yl]quinolin-8-yl}piperidin-4-amine

Systematic names

ProgramVersionName
ACDLabs 12.01 1-{2-[5-(2-methoxyethoxy)-1H-benzimidazol-1-yl]quinolin-8-yl}piperidin-4-amine
OpenEye OEToolkits 1.7.6 1-[2-[5-(2-methoxyethoxy)benzimidazol-1-yl]quinolin-8-yl]piperidin-4-amine

Formula

C24 H27 N5 O2

Formal charge

0

Molecular weight

417.503 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O(C)CCOc1cc2ncn(c2cc1)c4nc3c(cccc3cc4)N5CCC(N)CC5
SMILES CACTVS 3.385 COCCOc1ccc2n(cnc2c1)c3ccc4cccc(N5CCC(N)CC5)c4n3
SMILES OpenEye OEToolkits 1.7.6 COCCOc1ccc2c(c1)ncn2c3ccc4cccc(c4n3)N5CCC(CC5)N
Canonical SMILES CACTVS 3.385 COCCOc1ccc2n(cnc2c1)c3ccc4cccc(N5CCC(N)CC5)c4n3
Canonical SMILES OpenEye OEToolkits 1.7.6 COCCOc1ccc2c(c1)ncn2c3ccc4cccc(c4n3)N5CCC(CC5)N

IUPAC InChI

InChI=1S/C24H27N5O2/c1-30-13-14-31-19-6-7-21-20(15-19)26-16-29(21)23-8-5-17-3-2-4-22(24(17)27-23)28-11-9-18(25)10-12-28/h2-8,15-16,18H,9-14,25H2,1H3

IUPAC InChI key

DEEOXSOLTLIWMG-UHFFFAOYSA-N
34U

wwPDB Information

Atom count

58 (31 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-06-17

Last modified at

2015-06-26

Status

Released

Obsoleted

Not Assigned