ISDA: 4FUE

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: 7UP

IUPAC Name: 6-(1,2,3,4-tetrahydroisoquinolin-6-ylethynyl)naphthalene-2-carboximidamide

Formal Charge: 0

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: C(#Cc1ccc2ccccc2c1)c1ccc2c(c1)CCNC2

InChI: InChI=1S/C21H17N/c1-2-4-19-13-16(7-9-18(19)3-1)5-6-17-8-10-21-15-22-12-11-20(21)14-17/h1-4,7-10,13-14,22H,11-12,15H2

InChI Key: RBGKIPJAJSDTQJ-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C22 H19 N3

Molecular weight: 325.406

Hydrogen Bond Acceptor: 2

Hydrogen Bond Donor: 3

Rotatable Bonds: 1

Heavy Atoms: 25

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	6-(1,2,3,4-tetrahydroisoquinolin-6-ylethynyl)naphthalene-2-carboximidamide
OpenEye OEToolkits	1.7.6	6-[2-(1,2,3,4-tetrahydroisoquinolin-6-yl)ethynyl]naphthalene-2-carboximidamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	[N@H]=C(N)c4ccc3cc(C#Cc1ccc2c(c1)CCNC2)ccc3c4
InChI	InChI	1.03	InChI=1S/C22H19N3/c23-22(24)20-8-7-17-11-15(3-5-18(17)13-20)1-2-16-4-6-21-14-25-10-9-19(21)12-16/h3-8,11-13,25H,9-10,14H2,(H3,23,24)
InChIKey	InChI	1.03	ACKRFKIRNILEQJ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.370	NC(=N)c1ccc2cc(ccc2c1)C#Cc3ccc4CNCCc4c3
SMILES	CACTVS	3.370	NC(=N)c1ccc2cc(ccc2c1)C#Cc3ccc4CNCCc4c3
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	[H]/N=C(/c1ccc2cc(ccc2c1)C#Cc3ccc4c(c3)CCNC4)\N
SMILES	OpenEye OEToolkits	1.7.6	c1cc2cc(ccc2cc1C#Cc3ccc4c(c3)CCNC4)C(=N)N

Chemical Database Mapping