ISDA: 9WPX

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1EYI

IUPAC Name: 1-(1,2,3,6-tetrahydropyridin-5-yl)-6,7,8,9-tetrahydro-5~{H}-benzo[7]annulen-4-ol

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: C1=C(c2cccc3c2CCCCC3)CNCC1

InChI: InChI=1S/C16H21N/c1-2-6-13-7-4-10-16(15(13)9-3-1)14-8-5-11-17-12-14/h4,7-8,10,17H,1-3,5-6,9,11-12H2

InChI Key: ZLRHFQDGJRVVES-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C16 H21 N O

Molecular weight: 243.344

Hydrogen Bond Acceptor: 2

Hydrogen Bond Donor: 2

Rotatable Bonds: 2

Heavy Atoms: 18

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	1-(1,2,3,6-tetrahydropyridin-5-yl)-6,7,8,9-tetrahydro-5~{H}-benzo[7]annulen-4-ol

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C16H21NO/c18-16-9-8-13(12-5-4-10-17-11-12)14-6-2-1-3-7-15(14)16/h5,8-9,17-18H,1-4,6-7,10-11H2
InChIKey	InChI	1.06	LLPQBEZDPKTKOG-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Oc1ccc(C2=CCCNC2)c3CCCCCc13
SMILES	CACTVS	3.385	Oc1ccc(C2=CCCNC2)c3CCCCCc13
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc(c2c(c1C3=CCCNC3)CCCCC2)O
SMILES	OpenEye OEToolkits	2.0.7	c1cc(c2c(c1C3=CCCNC3)CCCCC2)O