NC5

3-[(2R)-2-ethylpiperidin-1-yl]-N-[6-({3-[(2S)-2-ethylpiperidin-1-yl]propanoyl}amino)acridin-3-yl]propanamide

Created:2008-10-13
Last modified:  2011-06-04

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Chemical Details

Formal Charge0
Atom Count85
Chiral Atom Count2
Bond Count89
Aromatic Bond Count16
2D diagram of NC5

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Chemical Component Summary

Name3-[(2R)-2-ethylpiperidin-1-yl]-N-[6-({3-[(2S)-2-ethylpiperidin-1-yl]propanoyl}amino)acridin-3-yl]propanamide
Systematic Name (OpenEye OEToolkits)3-[(1S,2S)-2-ethylpiperidin-1-yl]-N-[6-[3-[(1S,2S)-2-ethylpiperidin-1-yl]propanoylamino]acridin-3-yl]propanamide
FormulaC33 H45 N5 O2
Molecular Weight543.743
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04O=C(Nc3cc2nc1cc(ccc1cc2cc3)NC(=O)CCN4C(CCCC4)CC)CCN5C(CC)CCCC5
SMILESCACTVS3.341CC[CH]1CCCCN1CCC(=O)Nc2ccc3cc4ccc(NC(=O)CCN5CCCC[CH]5CC)cc4nc3c2
SMILESOpenEye OEToolkits1.5.0CCC1CCCCN1CCC(=O)Nc2ccc3cc4ccc(cc4nc3c2)NC(=O)CCN5CCCCC5CC
Canonical SMILESCACTVS3.341 CC[C@@H]1CCCCN1CCC(=O)Nc2ccc3cc4ccc(NC(=O)CCN5CCCC[C@@H]5CC)cc4nc3c2
Canonical SMILESOpenEye OEToolkits1.5.0 CC[C@@H]1CCCC[N@]1CCC(=O)Nc2ccc3cc4ccc(cc4nc3c2)NC(=O)CC[N@@]5CCCC[C@@H]5CC
InChIInChI1.03 InChI=1S/C33H45N5O2/c1-3-28-9-5-7-17-37(28)19-15-32(39)34-26-13-11-24-21-25-12-14-27(23-31(25)36-30(24)22-26)35-33(40)16-20-38-18-8-6-10-29(38)4-2/h11-14,21-23,28-29H,3-10,15-20H2,1-2H3,(H,34,39)(H,35,40)/t28-,29+
InChIKeyInChI1.03 ZWPUGYBFVBXUSX-ISILISOKSA-N

Related Resource References

Resource NameReference
PubChem 25113176