ISDA: 5QT9

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: PJ4

IUPAC Name: (1S)-3-chloro-1-(4-methylpiperazin-1-yl)-1,4-dihydroisoquinoline

Formal Charge: 0

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: C1=N[C@H](N2CCNCC2)c2ccccc2C1

InChI: InChI=1S/C13H17N3/c1-2-4-12-11(3-1)5-6-15-13(12)16-9-7-14-8-10-16/h1-4,6,13-14H,5,7-10H2/t13-/m1/s1

InChI Key: VMRBBRSCTTWFLA-CYBMUJFWSA-N

Physiochemical Descriptor:

Formula: C14 H18 Cl N3

Molecular weight: 263.766

Hydrogen Bond Acceptor: 3

Hydrogen Bond Donor: 0

Rotatable Bonds: 2

Heavy Atoms: 18

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	(1S)-3-chloro-1-(4-methylpiperazin-1-yl)-1,4-dihydroisoquinoline
OpenEye OEToolkits	2.0.6	3-chloranyl-1-(4-methylpiperazin-1-yl)-1,4-dihydroisoquinoline

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c12C(N=C(Cl)Cc1cccc2)N3CCN(CC3)C
InChI	InChI	1.03	InChI=1S/C14H18ClN3/c1-17-6-8-18(9-7-17)14-12-5-3-2-4-11(12)10-13(15)16-14/h2-5,14H,6-10H2,1H3
InChIKey	InChI	1.03	CNZUDFLBFGHIKZ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CN1CCN(CC1)[C@H]2N=C(Cl)Cc3ccccc23
SMILES	CACTVS	3.385	CN1CCN(CC1)[CH]2N=C(Cl)Cc3ccccc23
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	CN1CCN(CC1)C2c3ccccc3CC(=N2)Cl
SMILES	OpenEye OEToolkits	2.0.6	CN1CCN(CC1)C2c3ccccc3CC(=N2)Cl