ISDA: 7BIY

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: TWE

IUPAC Name: 1-(4-methanoylphenyl)carbonylpiperidine-4-carbonitrile

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(c1ccccc1)N1CCCCC1

InChI: InChI=1S/C12H15NO/c14-12(11-7-3-1-4-8-11)13-9-5-2-6-10-13/h1,3-4,7-8H,2,5-6,9-10H2

InChI Key: YXTROGRGRSPWKL-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C14 H14 N2 O2

Molecular weight: 242.273

Hydrogen Bond Acceptor: 3

Hydrogen Bond Donor: 0

Rotatable Bonds: 2

Heavy Atoms: 18

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	1-(4-methanoylphenyl)carbonylpiperidine-4-carbonitrile

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C14H14N2O2/c15-9-11-5-7-16(8-6-11)14(18)13-3-1-12(10-17)2-4-13/h1-4,10-11H,5-8H2
InChIKey	InChI	1.03	JTXBUBGZUJFNLQ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	O=Cc1ccc(cc1)C(=O)N2CCC(CC2)C#N
SMILES	CACTVS	3.385	O=Cc1ccc(cc1)C(=O)N2CCC(CC2)C#N
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc(ccc1C=O)C(=O)N2CCC(CC2)C#N
SMILES	OpenEye OEToolkits	2.0.7	c1cc(ccc1C=O)C(=O)N2CCC(CC2)C#N

Chemical Database Mapping

Database	Reference ID
PubChem	156022777
SureChEMBL	SCHEMBL23884758