ISDA: 7H1U

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1AJR

IUPAC Name: 1,2,3,4-tetrahydro-1,5-naphthyridine

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1cnc2c(c1)NCCC2

InChI: InChI=1S/C8H10N2/c1-3-7-8(9-5-1)4-2-6-10-7/h1,3,5,10H,2,4,6H2

InChI Key: OALXTMWCXNPUKJ-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C8 H10 N2

Molecular weight: 134.178

Hydrogen Bond Acceptor: 2

Hydrogen Bond Donor: 1

Rotatable Bonds: 0

Heavy Atoms: 10

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	1,2,3,4-tetrahydro-1,5-naphthyridine
OpenEye OEToolkits	2.0.7	1,2,3,4-tetrahydro-1,5-naphthyridine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1ccnc2CCCNc12
InChI	InChI	1.06	InChI=1S/C8H10N2/c1-3-7-8(9-5-1)4-2-6-10-7/h1,3,5,10H,2,4,6H2
InChIKey	InChI	1.06	OALXTMWCXNPUKJ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	C1CNc2cccnc2C1
SMILES	CACTVS	3.385	C1CNc2cccnc2C1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc2c(nc1)CCCN2
SMILES	OpenEye OEToolkits	2.0.7	c1cc2c(nc1)CCCN2

Chemical Database Mapping

Database	Reference ID
PubChem	6917495
SureChEMBL	29620683,307955