ISDA: 6Z57

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: Q8W

IUPAC Name: 10-(2-morpholin-4-ylethyl)-7-oxa-10,13,17,18,21-pentazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaene

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: C1=C/N(CCN2CCOCC2)CCNc2ccn3ncc(c3n2)-c2cccc(c2)O/1

InChI: InChI=1S/C22H26N6O2/c1-2-18-16-19(3-1)30-15-12-26(8-9-27-10-13-29-14-11-27)7-5-23-21-4-6-28-22(25-21)20(18)17-24-28/h1-4,6,12,15-17H,5,7-11,13-14H2,(H,23,25)/b15-12+

InChI Key: BNIVJTOABGYPDF-NTCAYCPXSA-N

Physiochemical Descriptor:

Formula: C22 H26 N6 O2

Molecular weight: 406.481

Hydrogen Bond Acceptor: 8

Hydrogen Bond Donor: 1

Rotatable Bonds: 3

Heavy Atoms: 30

Systematic name

Program	Version	Descriptor

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C22H26N6O2/c1-2-18-16-19(3-1)30-15-12-26(8-9-27-10-13-29-14-11-27)7-5-23-21-4-6-28-22(25-21)20(18)17-24-28/h1-4,6,12,15-17H,5,7-11,13-14H2,(H,23,25)/b15-12+
InChIKey	InChI	1.03	BNIVJTOABGYPDF-NTCAYCPXSA-N
SMILES_CANONICAL	CACTVS	3.385	C1CN(CCN2CCOCC2)/C=C/Oc3cccc(c3)c4cnn5C=CC(=Nc45)N1
SMILES	CACTVS	3.385	C1CN(CCN2CCOCC2)C=COc3cccc(c3)c4cnn5C=CC(=Nc45)N1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc-2cc(c1)O/C=C/N(CCNc3ccn4c(c2cn4)n3)CCN5CCOCC5
SMILES	OpenEye OEToolkits	2.0.7	c1cc-2cc(c1)OC=CN(CCNc3ccn4c(c2cn4)n3)CCN5CCOCC5

Chemical Database Mapping

Database	Reference ID
PubChem	146048152

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