ISDA: 3KRL

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: KRL

IUPAC Name: 5-cyano-N-[4-(4-methylpiperazin-1-yl)-2-piperidin-1-ylphenyl]furan-2-carboxamide

Formal Charge: 0

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(Nc1ccc(N2CCNCC2)cc1N1CCCCC1)c1ccco1

InChI: InChI=1S/C20H26N4O2/c25-20(19-5-4-14-26-19)22-17-7-6-16(23-12-8-21-9-13-23)15-18(17)24-10-2-1-3-11-24/h4-7,14-15,21H,1-3,8-13H2,(H,22,25)

InChI Key: HLPNFLZUQFEXHZ-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C22 H27 N5 O2

Molecular weight: 393.482

Hydrogen Bond Acceptor: 6

Hydrogen Bond Donor: 1

Rotatable Bonds: 5

Heavy Atoms: 29

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	1.6.1	5-cyano-N-[4-(4-methylpiperazin-1-yl)-2-piperidin-1-yl-phenyl]furan-2-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES_CANONICAL	CACTVS	3.352	CN1CCN(CC1)c2ccc(NC(=O)c3oc(cc3)C#N)c(c2)N4CCCCC4
SMILES	CACTVS	3.352	CN1CCN(CC1)c2ccc(NC(=O)c3oc(cc3)C#N)c(c2)N4CCCCC4
SMILES_CANONICAL	OpenEye OEToolkits	1.7.0	CN1CCN(CC1)c2ccc(c(c2)N3CCCCC3)NC(=O)c4ccc(o4)C#N
SMILES	OpenEye OEToolkits	1.7.0	CN1CCN(CC1)c2ccc(c(c2)N3CCCCC3)NC(=O)c4ccc(o4)C#N
InChI	InChI	1.03	InChI=1S/C22H27N5O2/c1-25-11-13-26(14-12-25)17-5-7-19(20(15-17)27-9-3-2-4-10-27)24-22(28)21-8-6-18(16-23)29-21/h5-8,15H,2-4,9-14H2,1H3,(H,24,28)
InChIKey	InChI	1.03	UUPPIQKPNBIUKY-UHFFFAOYSA-N

Chemical Database Mapping