ISDA: 4IY5

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: CX5

IUPAC Name: piperidin-1-yl(quinoxalin-6-yl)methanone

Formal Charge: 0

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(c1ccc2nccnc2c1)N1CCCCC1

InChI: InChI=1S/C14H15N3O/c18-14(17-8-2-1-3-9-17)11-4-5-12-13(10-11)16-7-6-15-12/h4-7,10H,1-3,8-9H2

InChI Key: ANDGGVOPIJEHOF-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C14 H15 N3 O

Molecular weight: 241.288

Hydrogen Bond Acceptor: 3

Hydrogen Bond Donor: 0

Rotatable Bonds: 1

Heavy Atoms: 18

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	piperidin-1-yl(quinoxalin-6-yl)methanone
OpenEye OEToolkits	1.7.6	piperidin-1-yl(quinoxalin-6-yl)methanone

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(c2cc1nccnc1cc2)N3CCCCC3
InChI	InChI	1.03	InChI=1S/C14H15N3O/c18-14(17-8-2-1-3-9-17)11-4-5-12-13(10-11)16-7-6-15-12/h4-7,10H,1-3,8-9H2
InChIKey	InChI	1.03	ANDGGVOPIJEHOF-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.370	O=C(N1CCCCC1)c2ccc3nccnc3c2
SMILES	CACTVS	3.370	O=C(N1CCCCC1)c2ccc3nccnc3c2
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	c1cc2c(cc1C(=O)N3CCCCC3)nccn2
SMILES	OpenEye OEToolkits	1.7.6	c1cc2c(cc1C(=O)N3CCCCC3)nccn2

Chemical Database Mapping