ISDA: 9IH5

A1I4E

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1I4E

IUPAC Name: (3~{R})-~{N}-(cyclobutylmethyl)-1-[6-[3-[4-(5-methoxypyridin-3-yl)-1,2,3-triazol-1-yl]oxetan-3-yl]pyridin-3-yl]piperidin-3-amine

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1cncc(-c2cn(C3(c4ccc(N5CCC[C@@H](NCC6CCC6)C5)cn4)COC3)nn2)c1

InChI: InChI=1S/C25H31N7O/c1-4-19(5-1)12-27-21-7-3-11-31(15-21)22-8-9-24(28-14-22)25(17-33-18-25)32-16-23(29-30-32)20-6-2-10-26-13-20/h2,6,8-10,13-14,16,19,21,27H,1,3-5,7,11-12,15,17-18H2/t21-/m1/s1

InChI Key: QJPNUCSGDDVOQU-OAQYLSRUSA-N

Physiochemical Descriptor:

Formula: C26 H33 N7 O2

Molecular weight: 475.586

Hydrogen Bond Acceptor: 9

Hydrogen Bond Donor: 1

Rotatable Bonds: 9

Heavy Atoms: 35

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	(3~{R})-~{N}-(cyclobutylmethyl)-1-[6-[3-[4-(5-methoxypyridin-3-yl)-1,2,3-triazol-1-yl]oxetan-3-yl]pyridin-3-yl]piperidin-3-amine

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C26H33N7O2/c1-34-23-10-20(12-27-14-23)24-16-33(31-30-24)26(17-35-18-26)25-8-7-22(13-29-25)32-9-3-6-21(15-32)28-11-19-4-2-5-19/h7-8,10,12-14,16,19,21,28H,2-6,9,11,15,17-18H2,1H3/t21-/m1/s1
InChIKey	InChI	1.06	FJZJIETWMIFSNE-OAQYLSRUSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1cncc(c1)c2cn(nn2)C3(COC3)c4ccc(cn4)N5CCC[C@H](C5)NCC6CCC6
SMILES	CACTVS	3.385	COc1cncc(c1)c2cn(nn2)C3(COC3)c4ccc(cn4)N5CCC[CH](C5)NCC6CCC6
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	COc1cc(cnc1)c2cn(nn2)C3(COC3)c4ccc(cn4)N5CCC[C@H](C5)NCC6CCC6
SMILES	OpenEye OEToolkits	2.0.7	COc1cc(cnc1)c2cn(nn2)C3(COC3)c4ccc(cn4)N5CCCC(C5)NCC6CCC6

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