NCJ

3,6-Bis{3-[(2R)-2-methylpiperidino)]propionamido}acridine

Created:2008-10-06
Last modified:  2021-03-13

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Chemical Details

Formal Charge0
Atom Count79
Chiral Atom Count2
Bond Count83
Aromatic Bond Count16
2D diagram of NCJ

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Chemical Component Summary

Name3,6-Bis{3-[(2R)-2-methylpiperidino)]propionamido}acridine
SynonymsN,N'-acridine-3,6-diylbis{3-[(2R)-2-methylpiperidin-1-yl]propanamide}
Systematic Name (OpenEye OEToolkits)3-[(1S,2R)-2-methylpiperidin-1-yl]-N-[6-[3-[(1S,2R)-2-methylpiperidin-1-yl]propanoylamino]acridin-3-yl]propanamide
FormulaC31 H41 N5 O2
Molecular Weight515.69
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04O=C(Nc3cc2nc1cc(ccc1cc2cc3)NC(=O)CCN4C(CCCC4)C)CCN5C(C)CCCC5
SMILESCACTVS3.341C[CH]1CCCCN1CCC(=O)Nc2ccc3cc4ccc(NC(=O)CCN5CCCC[CH]5C)cc4nc3c2
SMILESOpenEye OEToolkits1.5.0CC1CCCCN1CCC(=O)Nc2ccc3cc4ccc(cc4nc3c2)NC(=O)CCN5CCCCC5C
Canonical SMILESCACTVS3.341 C[C@@H]1CCCCN1CCC(=O)Nc2ccc3cc4ccc(NC(=O)CCN5CCCC[C@H]5C)cc4nc3c2
Canonical SMILESOpenEye OEToolkits1.5.0 C[C@@H]1CCCC[N@]1CCC(=O)Nc2ccc3cc4ccc(cc4nc3c2)NC(=O)CC[N@@]5CCCC[C@H]5C
InChIInChI1.03 InChI=1S/C31H41N5O2/c1-22-7-3-5-15-35(22)17-13-30(37)32-26-11-9-24-19-25-10-12-27(21-29(25)34-28(24)20-26)33-31(38)14-18-36-16-6-4-8-23(36)2/h9-12,19-23H,3-8,13-18H2,1-2H3,(H,32,37)(H,33,38)/t22-,23-/m1/s1
InChIKeyInChI1.03 AFTOIBDEHJTNKF-DHIUTWEWSA-N

Related Resource References

Resource NameReference
PubChem 24963055