ISDA: 9SUN

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1JP8

IUPAC Name: 1-(1-piperidin-4-ylindol-4-yl)-1,3-diazinane-2,4-dione

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C1CCN(c2cccc3c2ccn3C2CCNCC2)C(=O)N1

InChI: InChI=1S/C17H20N4O2/c22-16-7-11-21(17(23)19-16)15-3-1-2-14-13(15)6-10-20(14)12-4-8-18-9-5-12/h1-3,6,10,12,18H,4-5,7-9,11H2,(H,19,22,23)

InChI Key: IFLQHPDVTOECQZ-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C17 H20 N4 O2

Molecular weight: 312.366

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 2

Rotatable Bonds: 2

Heavy Atoms: 23

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	1-(1-piperidin-4-ylindol-4-yl)-1,3-diazinane-2,4-dione

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C17H20N4O2/c22-16-7-11-21(17(23)19-16)15-3-1-2-14-13(15)6-10-20(14)12-4-8-18-9-5-12/h1-3,6,10,12,18H,4-5,7-9,11H2,(H,19,22,23)
InChIKey	InChI	1.06	IFLQHPDVTOECQZ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	O=C1CCN(C(=O)N1)c2cccc3n(ccc23)C4CCNCC4
SMILES	CACTVS	3.385	O=C1CCN(C(=O)N1)c2cccc3n(ccc23)C4CCNCC4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc2c(ccn2C3CCNCC3)c(c1)N4CCC(=O)NC4=O
SMILES	OpenEye OEToolkits	2.0.7	c1cc2c(ccn2C3CCNCC3)c(c1)N4CCC(=O)NC4=O

Chemical Database Mapping

Database	Reference ID
PubChem	163231291
SureChEMBL	25427245,30449884