65X
6-chloro-4-phenyl-2-(piperidin-1-yl)-3-(1H-tetrazol-5-yl)quinoline
Created: | 2016-02-02 |
Last modified: | 2017-01-25 |
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Chemical Details | |
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Formal Charge | 0 |
Atom Count | 47 |
Chiral Atom Count | 0 |
Bond Count | 51 |
Aromatic Bond Count | 22 |
Chemical Component Summary | |
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Name | 6-chloro-4-phenyl-2-(piperidin-1-yl)-3-(1H-tetrazol-5-yl)quinoline |
Systematic Name (OpenEye OEToolkits) | 6-chloranyl-4-phenyl-2-piperidin-1-yl-3-(1~{H}-1,2,3,4-tetrazol-5-yl)quinoline |
Formula | C21 H19 Cl N6 |
Molecular Weight | 390.869 |
Type | NON-POLYMER |
Chemical Descriptors | |||
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Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | c2(c(c1nnnn1)c(nc3ccc(cc23)Cl)N4CCCCC4)c5ccccc5 |
SMILES | CACTVS | 3.385 | Clc1ccc2nc(N3CCCCC3)c(c4[nH]nnn4)c(c5ccccc5)c2c1 |
SMILES | OpenEye OEToolkits | 2.0.4 | c1ccc(cc1)c2c3cc(ccc3nc(c2c4[nH]nnn4)N5CCCCC5)Cl |
Canonical SMILES | CACTVS | 3.385 | Clc1ccc2nc(N3CCCCC3)c(c4[nH]nnn4)c(c5ccccc5)c2c1 |
Canonical SMILES | OpenEye OEToolkits | 2.0.4 | c1ccc(cc1)c2c3cc(ccc3nc(c2c4[nH]nnn4)N5CCCCC5)Cl |
InChI | InChI | 1.03 | InChI=1S/C21H19ClN6/c22-15-9-10-17-16(13-15)18(14-7-3-1-4-8-14)19(20-24-26-27-25-20)21(23-17)28-11-5-2-6-12-28/h1,3-4,7-10,13H,2,5-6,11-12H2,(H,24,25,26,27) |
InChIKey | InChI | 1.03 | FXEKONNOBJEKPB-UHFFFAOYSA-N |
Related Resource References
Resource Name | Reference |
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Pharos | CHEMBL3959018 |
PubChem | 71556425 |
ChEMBL | CHEMBL3959018 |