ISDA: 9QZI

A1JCE

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1JCE

IUPAC Name: ~{N}-[3-fluoranyl-5-[4-[(3~{S})-3-[2-(2-methoxyethoxy)ethyl]piperidin-1-yl]carbonyl-5-methyl-furan-2-yl]phenyl]-4,4-dimethyl-piperidine-1-carboximidamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: N=C(Nc1cccc(-c2cc(C(=O)N3CCCCC3)co2)c1)N1CCCCC1

InChI: InChI=1S/C22H28N4O2/c23-22(26-12-5-2-6-13-26)24-19-9-7-8-17(14-19)20-15-18(16-28-20)21(27)25-10-3-1-4-11-25/h7-9,14-16H,1-6,10-13H2,(H2,23,24)

InChI Key: QBWGUTPGYASJBQ-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C30 H43 F N4 O4

Molecular weight: 542.685

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 2

Rotatable Bonds: 13

Heavy Atoms: 39

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	~{N}-[3-fluoranyl-5-[4-[(3~{S})-3-[2-(2-methoxyethoxy)ethyl]piperidin-1-yl]carbonyl-5-methyl-furan-2-yl]phenyl]-4,4-dimethyl-piperidine-1-carboximidamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C30H43FN4O4/c1-21-26(28(36)35-10-5-6-22(20-35)7-13-38-15-14-37-4)19-27(39-21)23-16-24(31)18-25(17-23)33-29(32)34-11-8-30(2,3)9-12-34/h16-19,22H,5-15,20H2,1-4H3,(H2,32,33)/t22-/m0/s1
InChIKey	InChI	1.06	ZQIYBJHCDLDGPR-QFIPXVFZSA-N
SMILES_CANONICAL	CACTVS	3.385	COCCOCC[C@@H]1CCCN(C1)C(=O)c2cc(oc2C)c3cc(F)cc(NC(=N)N4CCC(C)(C)CC4)c3
SMILES	CACTVS	3.385	COCCOCC[CH]1CCCN(C1)C(=O)c2cc(oc2C)c3cc(F)cc(NC(=N)N4CCC(C)(C)CC4)c3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	[H]/N=C(\Nc1cc(cc(c1)F)c2cc(c(o2)C)C(=O)N3CCC[C@H](C3)CCOCCOC)/N4CCC(CC4)(C)C
SMILES	OpenEye OEToolkits	2.0.7	Cc1c(cc(o1)c2cc(cc(c2)F)NC(=N)N3CCC(CC3)(C)C)C(=O)N4CCCC(C4)CCOCCOC

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