XMG

4-[(6-CHLORO-2-NAPHTHALENYL)SULFONYL]-1-[[1-(4-PYRIDINYL)-4-PIPERIDINYL] METHYL]-2-PIPERAZINECARBOXYLIC ACID

Created:2001-07-25
Last modified:  2011-06-04

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Chemical Details

Formal Charge0
Atom Count65
Chiral Atom Count1
Bond Count69
Aromatic Bond Count17
2D diagram of XMG

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Chemical Component Summary

Name4-[(6-CHLORO-2-NAPHTHALENYL)SULFONYL]-1-[[1-(4-PYRIDINYL)-4-PIPERIDINYL] METHYL]-2-PIPERAZINECARBOXYLIC ACID
Systematic Name (OpenEye OEToolkits)(1R,2S,4R)-4-(6-chloronaphthalen-2-yl)sulfonyl-1-[(1-pyridin-4-ylpiperidin-4-yl)methyl]piperazine-2-carboxylic acid
FormulaC26 H29 Cl N4 O4 S
Molecular Weight529.051
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04Clc2ccc1cc(ccc1c2)S(=O)(=O)N5CC(C(=O)O)N(CC4CCN(c3ccncc3)CC4)CC5
SMILESCACTVS3.341OC(=O)[CH]1CN(CCN1CC2CCN(CC2)c3ccncc3)[S](=O)(=O)c4ccc5cc(Cl)ccc5c4
SMILESOpenEye OEToolkits1.5.0c1cc(cc2c1cc(cc2)Cl)S(=O)(=O)N3CCN(C(C3)C(=O)O)CC4CCN(CC4)c5ccncc5
Canonical SMILESCACTVS3.341 OC(=O)[C@@H]1CN(CCN1CC2CCN(CC2)c3ccncc3)[S](=O)(=O)c4ccc5cc(Cl)ccc5c4
Canonical SMILESOpenEye OEToolkits1.5.0 c1cc(cc2c1cc(cc2)Cl)S(=O)(=O)[N@@]3CC[N@]([C@@H](C3)C(=O)O)CC4CCN(CC4)c5ccncc5
InChIInChI1.03 InChI=1S/C26H29ClN4O4S/c27-22-3-1-21-16-24(4-2-20(21)15-22)36(34,35)31-14-13-30(25(18-31)26(32)33)17-19-7-11-29(12-8-19)23-5-9-28-10-6-23/h1-6,9-10,15-16,19,25H,7-8,11-14,17-18H2,(H,32,33)/t25-/m0/s1
InChIKeyInChI1.03 QLUPDKQDBWRPGQ-VWLOTQADSA-N

Related Resource References

Resource NameReference
PubChem 446342