NCL
Summary
Name: | 3,6-Bis{3-(3-[(3R)-methylpiperidino)]propionamido}acridine |
Synonyms: | N,N'-acridine-3,6-diylbis{3-[(3R)-3-methylpiperidin-1-yl]propanamide} |
Formula: | C31 H41 N5 O2 |
Formal charge: | 0 |
Formula weight: | 515.69 Da |
Component type: | NON-POLYMER |
Chemical Identifiers
Program | Version | Name |
ACDLabs | 10.04 | N,N'-acridine-3,6-diylbis{3-[(3R)-3-methylpiperidin-1-yl]propanamide} |
OpenEye OEToolkits | 1.5.0 | 3-[(1R,3R)-3-methylpiperidin-1-yl]-N-[6-[3-[(1R,3R)-3-methylpiperidin-1-yl]propanoylamino]acridin-3-yl]propanamide |
Chemical Descriptors
Type | Program | Version | Descriptor |
SMILES | ACDLabs | 10.04 | O=C(Nc3cc2nc1cc(ccc1cc2cc3)NC(=O)CCN4CCCC(C4)C)CCN5CCCC(C)C5 |
SMILES_CANONICAL | CACTVS | 3.341 | C[C@@H]1CCCN(CCC(=O)Nc2ccc3cc4ccc(NC(=O)CCN5CCC[C@@H](C)C5)cc4nc3c2)C1 |
SMILES | CACTVS | 3.341 | C[CH]1CCCN(CCC(=O)Nc2ccc3cc4ccc(NC(=O)CCN5CCC[CH](C)C5)cc4nc3c2)C1 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | C[C@@H]1CCC[N@](C1)CCC(=O)Nc2ccc3cc4ccc(cc4nc3c2)NC(=O)CC[N@]5CCC[C@H](C5)C |
SMILES | OpenEye OEToolkits | 1.5.0 | CC1CCCN(C1)CCC(=O)Nc2ccc3cc4ccc(cc4nc3c2)NC(=O)CCN5CCCC(C5)C |
InChI | InChI | 1.03 | InChI=1S/C31H41N5O2/c1-22-5-3-13-35(20-22)15-11-30(37)32-26-9-7-24-17-25-8-10-27(19-29(25)34-28(24)18-26)33-31(38)12-16-36-14-4-6-23(2)21-36/h7-10,17-19,22-23H,3-6,11-16,20-21H2,1-2H3,(H,32,37)(H,33,38)/t22-,23-/m1/s1 |
InChIKey | InChI | 1.03 | JGEGKUSUCAFTEW-DHIUTWEWSA-N |