ISDA: 9WQ4

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1EX3

IUPAC Name: 4-[(4-chlorophenyl)methyl]-1-furo[3,2-c]pyridin-4-yl-piperidin-4-amine

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(CC2CCN(c3nccc4occc34)CC2)cc1

InChI: InChI=1S/C19H20N2O/c1-2-4-15(5-3-1)14-16-7-11-21(12-8-16)19-17-9-13-22-18(17)6-10-20-19/h1-6,9-10,13,16H,7-8,11-12,14H2

InChI Key: OWZDTXLUGWDJHN-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C19 H20 Cl N3 O

Molecular weight: 341.835

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 1

Rotatable Bonds: 4

Heavy Atoms: 24

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	4-[(4-chlorophenyl)methyl]-1-furo[3,2-c]pyridin-4-yl-piperidin-4-amine

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C19H20ClN3O/c20-15-3-1-14(2-4-15)13-19(21)7-10-23(11-8-19)18-16-6-12-24-17(16)5-9-22-18/h1-6,9,12H,7-8,10-11,13,21H2
InChIKey	InChI	1.06	DQQMFSHVIYQQDC-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	NC1(CCN(CC1)c2nccc3occc23)Cc4ccc(Cl)cc4
SMILES	CACTVS	3.385	NC1(CCN(CC1)c2nccc3occc23)Cc4ccc(Cl)cc4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc(ccc1CC2(CCN(CC2)c3c4ccoc4ccn3)N)Cl
SMILES	OpenEye OEToolkits	2.0.7	c1cc(ccc1CC2(CCN(CC2)c3c4ccoc4ccn3)N)Cl