ISDA: 6F5S

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: CQT

IUPAC Name: ~{N}-(3-morpholin-4-ylpropyl)-4-(2~{H}-1,2,3,4-tetrazol-5-yl)pyridine-2-carboxamide

Formal Charge: 0

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(NCCCN1CCOCC1)c1cc(-c2nn[nH]n2)ccn1

InChI: InChI=1S/C14H19N7O2/c22-14(16-3-1-5-21-6-8-23-9-7-21)12-10-11(2-4-15-12)13-17-19-20-18-13/h2,4,10H,1,3,5-9H2,(H,16,22)(H,17,18,19,20)

InChI Key: DTCDEBDILWHQER-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C14 H19 N7 O2

Molecular weight: 317.346

Hydrogen Bond Acceptor: 7

Hydrogen Bond Donor: 2

Rotatable Bonds: 6

Heavy Atoms: 23

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.6	~{N}-(3-morpholin-4-ylpropyl)-4-(2~{H}-1,2,3,4-tetrazol-5-yl)pyridine-2-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C14H19N7O2/c22-14(16-3-1-5-21-6-8-23-9-7-21)12-10-11(2-4-15-12)13-17-19-20-18-13/h2,4,10H,1,3,5-9H2,(H,16,22)(H,17,18,19,20)
InChIKey	InChI	1.03	DTCDEBDILWHQER-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	O=C(NCCCN1CCOCC1)c2cc(ccn2)c3n[nH]nn3
SMILES	CACTVS	3.385	O=C(NCCCN1CCOCC1)c2cc(ccn2)c3n[nH]nn3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	c1cnc(cc1c2n[nH]nn2)C(=O)NCCCN3CCOCC3
SMILES	OpenEye OEToolkits	2.0.6	c1cnc(cc1c2n[nH]nn2)C(=O)NCCCN3CCOCC3

Chemical Database Mapping

Database	Reference ID
PubChem	135121925