ISDA: 9I4W

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1I0F

IUPAC Name: [3-[(1~{S})-1-oxidanyl-2-piperidin-1-yl-ethyl]-5-piperidin-1-ylcarbonyloxy-phenyl] piperidine-1-carboxylate

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(Oc1cc(CCN2CCCCC2)cc(OC(=O)N2CCCCC2)c1)N1CCCCC1

InChI: InChI=1S/C25H37N3O4/c29-24(27-13-6-2-7-14-27)31-22-18-21(10-17-26-11-4-1-5-12-26)19-23(20-22)32-25(30)28-15-8-3-9-16-28/h18-20H,1-17H2

InChI Key: YFXOJSTXBGVHSK-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C25 H37 N3 O5

Molecular weight: 459.578

Hydrogen Bond Acceptor: 6

Hydrogen Bond Donor: 1

Rotatable Bonds: 6

Heavy Atoms: 33

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	[3-[(1~{S})-1-oxidanyl-2-piperidin-1-yl-ethyl]-5-piperidin-1-ylcarbonyloxy-phenyl] piperidine-1-carboxylate

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C25H37N3O5/c29-23(19-26-10-4-1-5-11-26)20-16-21(32-24(30)27-12-6-2-7-13-27)18-22(17-20)33-25(31)28-14-8-3-9-15-28/h16-18,23,29H,1-15,19H2
InChIKey	InChI	1.06	BWDDGVMFEKGIRS-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	O[C@H](CN1CCCCC1)c2cc(OC(=O)N3CCCCC3)cc(OC(=O)N4CCCCC4)c2
SMILES	CACTVS	3.385	O[CH](CN1CCCCC1)c2cc(OC(=O)N3CCCCC3)cc(OC(=O)N4CCCCC4)c2
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1c(cc(cc1OC(=O)N2CCCCC2)OC(=O)N3CCCCC3)[C@@H](CN4CCCCC4)O
SMILES	OpenEye OEToolkits	2.0.7	c1c(cc(cc1OC(=O)N2CCCCC2)OC(=O)N3CCCCC3)C(CN4CCCCC4)O

Chemical Database Mapping

Database	Reference ID
ChEMBL	CHEMBL5583940