ISDA: 9WQ6

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1EYE

IUPAC Name: 1-(1,2,3,6-tetrahydropyridin-4-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)CCNC1

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

InChI Key: QDMJVANPQYHFIZ-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-4-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/c18-16-7-6-13(12-8-10-17-11-9-12)14-4-2-1-3-5-15(14)16/h6-8,17-18H,1-5,9-11H2
InChIKey	InChI	1.06	ZGCNFQWWIAVUGL-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Oc1ccc(C2=CCNCC2)c3CCCCCc13
SMILES	CACTVS	3.385	Oc1ccc(C2=CCNCC2)c3CCCCCc13
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc(c2c(c1C3=CCNCC3)CCCCC2)O
SMILES	OpenEye OEToolkits	2.0.7	c1cc(c2c(c1C3=CCNCC3)CCCCC2)O