ISDA: 9SCM

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1JM9

IUPAC Name: 2-[(oxidanylamino)methyl]-6-[4-(quinolin-4-ylamino)butyl]pyridin-3-ol

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(CCCCNc2ccnc3ccccc23)nc1

InChI: InChI=1S/C18H19N3/c1-2-10-17-16(9-1)18(11-14-21-17)20-13-6-4-8-15-7-3-5-12-19-15/h1-3,5,7,9-12,14H,4,6,8,13H2,(H,20,21)

InChI Key: LCLGDUTZRZAGLL-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C19 H22 N4 O2

Molecular weight: 338.404

Hydrogen Bond Acceptor: 6

Hydrogen Bond Donor: 4

Rotatable Bonds: 10

Heavy Atoms: 25

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	2-[(oxidanylamino)methyl]-6-[4-(quinolin-4-ylamino)butyl]pyridin-3-ol

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C19H22N4O2/c24-19-9-8-14(23-18(19)13-22-25)5-3-4-11-20-17-10-12-21-16-7-2-1-6-15(16)17/h1-2,6-10,12,22,24-25H,3-5,11,13H2,(H,20,21)
InChIKey	InChI	1.06	LQIRKMYMXQWXDQ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	ONCc1nc(CCCCNc2ccnc3ccccc23)ccc1O
SMILES	CACTVS	3.385	ONCc1nc(CCCCNc2ccnc3ccccc23)ccc1O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccc2c(c1)c(ccn2)NCCCCc3ccc(c(n3)CNO)O
SMILES	OpenEye OEToolkits	2.0.7	c1ccc2c(c1)c(ccn2)NCCCCc3ccc(c(n3)CNO)O