ISDA: 3ZO3

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: QNI

IUPAC Name: 6-(2,9-DIAZASPIRO[5.5]UNDECAN-2-YL)-9H-PURINE

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1nc(N2CCCC3(CCNCC3)C2)c2nc[nH]c2n1

InChI: InChI=1S/C14H20N6/c1-2-14(3-5-15-6-4-14)8-20(7-1)13-11-12(17-9-16-11)18-10-19-13/h9-10,15H,1-8H2,(H,16,17,18,19)

InChI Key: NQWBGODZSPAAMM-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C14 H20 N6

Molecular weight: 272.349

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 2

Rotatable Bonds: 1

Heavy Atoms: 20

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	2-(9H-purin-6-yl)-2,9-diazaspiro[5.5]undecane
OpenEye OEToolkits	1.9.2	2-(9H-purin-6-yl)-2,9-diazaspiro[5.5]undecane

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	n4c1c(ncnc1N3CCCC2(CCNCC2)C3)nc4
InChI	InChI	1.03	InChI=1S/C14H20N6/c1-2-14(3-5-15-6-4-14)8-20(7-1)13-11-12(17-9-16-11)18-10-19-13/h9-10,15H,1-8H2,(H,16,17,18,19)
InChIKey	InChI	1.03	NQWBGODZSPAAMM-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	C1CN(CC2(C1)CCNCC2)c3ncnc4[nH]cnc34
SMILES	CACTVS	3.385	C1CN(CC2(C1)CCNCC2)c3ncnc4[nH]cnc34
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	c1[nH]c2c(n1)c(ncn2)N3CCCC4(C3)CCNCC4
SMILES	OpenEye OEToolkits	1.9.2	c1[nH]c2c(n1)c(ncn2)N3CCCC4(C3)CCNCC4

Chemical Database Mapping

Database	Reference ID
PubChem	70789256
ZINC	ZINC000095920629