Structural Complex
Chemical ID: NCK
IUPAC Name: 3,6-Bis[3-(4-methylpiperidino)propionamido]acridine
Formal Charge: 0
Type: NON-POLYMER
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C(CCN1CCCCC1)Nc1ccc2cc3ccc(NC(=O)CCN4CCCCC4)cc3nc2c1
InChI: InChI=1S/C29H37N5O2/c35-28(11-17-33-13-3-1-4-14-33)30-24-9-7-22-19-23-8-10-25(21-27(23)32-26(22)20-24)31-29(36)12-18-34-15-5-2-6-16-34/h7-10,19-21H,1-6,11-18H2,(H,30,35)(H,31,36)
InChI Key: LOWHFCSBBFGECH-UHFFFAOYSA-N
Physiochemical Descriptor:
Formula: C31 H41 N5 O2
Molecular weight: 515.690
Hydrogen Bond Acceptor: 5
Hydrogen Bond Donor: 2
Rotatable Bonds: 10
Heavy Atoms: 38
Systematic name
Program Version Descriptor
ACDLabs 10.04 N,N'-acridine-3,6-diylbis[3-(4-methylpiperidin-1-yl)propanamide]
OpenEye OEToolkits 1.5.0 3-(4-methylpiperidin-1-yl)-N-[6-[3-(4-methylpiperidin-1-yl)propanoylamino]acridin-3-yl]propanamide
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 10.04 O=C(Nc3cc2nc1cc(ccc1cc2cc3)NC(=O)CCN4CCC(CC4)C)CCN5CCC(C)CC5
SMILES_CANONICAL CACTVS 3.341 CC1CCN(CC1)CCC(=O)Nc2ccc3cc4ccc(NC(=O)CCN5CCC(C)CC5)cc4nc3c2
SMILES CACTVS 3.341 CC1CCN(CC1)CCC(=O)Nc2ccc3cc4ccc(NC(=O)CCN5CCC(C)CC5)cc4nc3c2
SMILES_CANONICAL OpenEye OEToolkits 1.5.0 CC1CCN(CC1)CCC(=O)Nc2ccc3cc4ccc(cc4nc3c2)NC(=O)CCN5CCC(CC5)C
SMILES OpenEye OEToolkits 1.5.0 CC1CCN(CC1)CCC(=O)Nc2ccc3cc4ccc(cc4nc3c2)NC(=O)CCN5CCC(CC5)C
InChI InChI 1.03 InChI=1S/C31H41N5O2/c1-22-7-13-35(14-8-22)17-11-30(37)32-26-5-3-24-19-25-4-6-27(21-29(25)34-28(24)20-26)33-31(38)12-18-36-15-9-23(2)10-16-36/h3-6,19-23H,7-18H2,1-2H3,(H,32,37)(H,33,38)
InChIKey InChI 1.03 BQDBDQOPOGFTHF-UHFFFAOYSA-N
Chemical Database Mapping
Database Reference ID
PubChem 24963056
ZINC ZINC000026488967
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