ISDA: 15OR

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1D4A

IUPAC Name: 1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-8-oxa-1-azaspiro[4.5]decane

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1nc(N2CCCC23CCOCC3)c2cc[nH]c2n1

InChI: InChI=1S/C14H18N4O/c1-3-14(4-8-19-9-5-14)18(7-1)13-11-2-6-15-12(11)16-10-17-13/h2,6,10H,1,3-5,7-9H2,(H,15,16,17)

InChI Key: BKLJNWOQCHNACS-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C14 H18 N4 O

Molecular weight: 258.319

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 1

Rotatable Bonds: 1

Heavy Atoms: 19

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-8-oxa-1-azaspiro[4.5]decane
OpenEye OEToolkits	3.1.0.0	1-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)-8-oxa-1-azaspiro[4.5]decane

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	C1CC2(CCCN2c2ncnc3[NH]ccc32)CCO1
InChI	InChI	1.06	InChI=1S/C14H18N4O/c1-3-14(4-8-19-9-5-14)18(7-1)13-11-2-6-15-12(11)16-10-17-13/h2,6,10H,1,3-5,7-9H2,(H,15,16,17)
InChIKey	InChI	1.06	BKLJNWOQCHNACS-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	C1CN(c2ncnc3[nH]ccc23)C4(C1)CCOCC4
SMILES	CACTVS	3.385	C1CN(c2ncnc3[nH]ccc23)C4(C1)CCOCC4
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	c1c[nH]c2c1c(ncn2)N3CCCC34CCOCC4
SMILES	OpenEye OEToolkits	3.1.0.0	c1c[nH]c2c1c(ncn2)N3CCCC34CCOCC4