ISDA: 21GQ

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1E2K

IUPAC Name: 4-[1-[4-[[(2~{R})-2-methyl-3~{H}-imidazo[2,1-b][1,3]oxazol-2-yl]methoxy]phenyl]piperidin-4-yl]oxyphenol

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(OC2CCN(c3ccc(OCC4Cn5ccnc5O4)cc3)CC2)cc1

InChI: InChI=1S/C23H25N3O3/c1-2-4-20(5-3-1)28-21-10-13-25(14-11-21)18-6-8-19(9-7-18)27-17-22-16-26-15-12-24-23(26)29-22/h1-9,12,15,21-22H,10-11,13-14,16-17H2/t22-/m1/s1

InChI Key: ZFSOEIQFPKJZMQ-JOCHJYFZSA-N

Physiochemical Descriptor:

Formula: C24 H27 N3 O4

Molecular weight: 421.489

Hydrogen Bond Acceptor: 7

Hydrogen Bond Donor: 1

Rotatable Bonds: 8

Heavy Atoms: 31

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	4-[1-[4-[[(2~{R})-2-methyl-3~{H}-imidazo[2,1-b][1,3]oxazol-2-yl]methoxy]phenyl]piperidin-4-yl]oxyphenol

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C24H27N3O4/c1-24(16-27-15-12-25-23(27)31-24)17-29-20-6-2-18(3-7-20)26-13-10-22(11-14-26)30-21-8-4-19(28)5-9-21/h2-9,12,15,22,28H,10-11,13-14,16-17H2,1H3/t24-/m1/s1
InChIKey	InChI	1.06	RDPDFELMIDVTAR-XMMPIXPASA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@]1(COc2ccc(cc2)N3CCC(CC3)Oc4ccc(O)cc4)Cn5ccnc5O1
SMILES	CACTVS	3.385	C[C]1(COc2ccc(cc2)N3CCC(CC3)Oc4ccc(O)cc4)Cn5ccnc5O1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	C[C@@]1(Cn2ccnc2O1)COc3ccc(cc3)N4CCC(CC4)Oc5ccc(cc5)O
SMILES	OpenEye OEToolkits	2.0.7	CC1(Cn2ccnc2O1)COc3ccc(cc3)N4CCC(CC4)Oc5ccc(cc5)O

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