ISDA: 9XZC

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: XM9

IUPAC Name: N-(3-{(1S)-1-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}phenyl)isoquinoline-3-carboxamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(Nc1cccc(CSc2nnc[nH]2)c1)c1cc2ccccc2cn1

InChI: InChI=1S/C19H15N5OS/c25-18(17-9-14-5-1-2-6-15(14)10-20-17)23-16-7-3-4-13(8-16)11-26-19-21-12-22-24-19/h1-10,12H,11H2,(H,23,25)(H,21,22,24)

InChI Key: UVGXNFXHPDWIOP-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C21 H19 N5 O S

Molecular weight: 389.473

Hydrogen Bond Acceptor: 6

Hydrogen Bond Donor: 1

Rotatable Bonds: 7

Heavy Atoms: 28

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	N-(3-{(1S)-1-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}phenyl)isoquinoline-3-carboxamide
OpenEye OEToolkits	2.0.7	~{N}-[3-[(1~{S})-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]isoquinoline-3-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CC(Sc1nncn1C)c1cccc(NC(=O)c2cc3ccccc3cn2)c1
InChI	InChI	1.06	InChI=1S/C21H19N5OS/c1-14(28-21-25-23-13-26(21)2)15-8-5-9-18(10-15)24-20(27)19-11-16-6-3-4-7-17(16)12-22-19/h3-14H,1-2H3,(H,24,27)/t14-/m0/s1
InChIKey	InChI	1.06	ISYOOTUPLKWBDU-AWEZNQCLSA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@H](Sc1nncn1C)c2cccc(NC(=O)c3cc4ccccc4cn3)c2
SMILES	CACTVS	3.385	C[CH](Sc1nncn1C)c2cccc(NC(=O)c3cc4ccccc4cn3)c2
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	C[C@@H](c1cccc(c1)NC(=O)c2cc3ccccc3cn2)Sc4nncn4C
SMILES	OpenEye OEToolkits	2.0.7	CC(c1cccc(c1)NC(=O)c2cc3ccccc3cn2)Sc4nncn4C

Chemical Database Mapping