Structural Complex
Chemical ID: NCJ
IUPAC Name: 3,6-Bis{3-[(2R)-2-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-[(2R)-2-methylpiperidin-1-yl]propanamide}
OpenEye OEToolkits 1.5.0 3-[(1S,2R)-2-methylpiperidin-1-yl]-N-[6-[3-[(1S,2R)-2-methylpiperidin-1-yl]propanoylamino]acridin-3-yl]propanamide
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 10.04 O=C(Nc3cc2nc1cc(ccc1cc2cc3)NC(=O)CCN4C(CCCC4)C)CCN5C(C)CCCC5
SMILES_CANONICAL CACTVS 3.341 C[C@@H]1CCCCN1CCC(=O)Nc2ccc3cc4ccc(NC(=O)CCN5CCCC[C@H]5C)cc4nc3c2
SMILES CACTVS 3.341 C[CH]1CCCCN1CCC(=O)Nc2ccc3cc4ccc(NC(=O)CCN5CCCC[CH]5C)cc4nc3c2
SMILES_CANONICAL OpenEye OEToolkits 1.5.0 C[C@@H]1CCCC[N@]1CCC(=O)Nc2ccc3cc4ccc(cc4nc3c2)NC(=O)CC[N@@]5CCCC[C@H]5C
SMILES OpenEye OEToolkits 1.5.0 CC1CCCCN1CCC(=O)Nc2ccc3cc4ccc(cc4nc3c2)NC(=O)CCN5CCCCC5C
InChI InChI 1.03 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
InChIKey InChI 1.03 AFTOIBDEHJTNKF-DHIUTWEWSA-N
Chemical Database Mapping
Database Reference ID
PubChem 24963055
ZINC ZINC000058649859
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