ISDA: 9NMT

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1BY7

IUPAC Name: propan-2-yl {1-[(5-chloro-8-hydroxyquinolin-7-yl)methyl]piperidin-4-yl}carbamate

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1cnc2cc(CN3CCCCC3)ccc2c1

InChI: InChI=1S/C15H18N2/c1-2-9-17(10-3-1)12-13-6-7-14-5-4-8-16-15(14)11-13/h4-8,11H,1-3,9-10,12H2

InChI Key: AIYIKRHIAVCQFD-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C19 H24 Cl N3 O3

Molecular weight: 377.865

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 2

Rotatable Bonds: 7

Heavy Atoms: 26

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	propan-2-yl {1-[(5-chloro-8-hydroxyquinolin-7-yl)methyl]piperidin-4-yl}carbamate
OpenEye OEToolkits	3.1.0.0	propan-2-yl ~{N}-[1-[(5-chloranyl-8-oxidanyl-quinolin-7-yl)methyl]piperidin-4-yl]carbamate

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	CC(C)OC(=O)NC1CCN(Cc2cc(Cl)c3cccnc3c2O)CC1
InChI	InChI	1.06	InChI=1S/C19H24ClN3O3/c1-12(2)26-19(25)22-14-5-8-23(9-6-14)11-13-10-16(20)15-4-3-7-21-17(15)18(13)24/h3-4,7,10,12,14,24H,5-6,8-9,11H2,1-2H3,(H,22,25)
InChIKey	InChI	1.06	CWIXCQOSULUGBT-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)OC(=O)NC1CCN(CC1)Cc2cc(Cl)c3cccnc3c2O
SMILES	CACTVS	3.385	CC(C)OC(=O)NC1CCN(CC1)Cc2cc(Cl)c3cccnc3c2O
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	CC(C)OC(=O)NC1CCN(CC1)Cc2cc(c3cccnc3c2O)Cl
SMILES	OpenEye OEToolkits	3.1.0.0	CC(C)OC(=O)NC1CCN(CC1)Cc2cc(c3cccnc3c2O)Cl

Chemical Database Mapping

Database	Reference ID
PubChem	91667465