ISDA: 7HZS

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1BQ7

IUPAC Name: (3S)-1-(1H-pyrazolo[3,4-b]pyridine-4-carbonyl)piperidine-3-carboxamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(c1ccnc2[nH]ncc12)N1CCCCC1

InChI: InChI=1S/C12H14N4O/c17-12(16-6-2-1-3-7-16)9-4-5-13-11-10(9)8-14-15-11/h4-5,8H,1-3,6-7H2,(H,13,14,15)

InChI Key: PWXNKTQOGXSMDU-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C13 H15 N5 O2

Molecular weight: 273.291

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 2

Rotatable Bonds: 2

Heavy Atoms: 20

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	(3S)-1-(1H-pyrazolo[3,4-b]pyridine-4-carbonyl)piperidine-3-carboxamide
OpenEye OEToolkits	3.1.0.0	(3~{S})-1-(1~{H}-pyrazolo[3,4-b]pyridin-4-ylcarbonyl)piperidine-3-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	NC(=O)C1CCCN(C1)C(=O)c1ccnc2[NH]ncc12
InChI	InChI	1.06	InChI=1S/C13H15N5O2/c14-11(19)8-2-1-5-18(7-8)13(20)9-3-4-15-12-10(9)6-16-17-12/h3-4,6,8H,1-2,5,7H2,(H2,14,19)(H,15,16,17)/t8-/m0/s1
InChIKey	InChI	1.06	VGFDAVBEVLFUNW-QMMMGPOBSA-N
SMILES_CANONICAL	CACTVS	3.385	NC(=O)[C@H]1CCCN(C1)C(=O)c2ccnc3[nH]ncc23
SMILES	CACTVS	3.385	NC(=O)[CH]1CCCN(C1)C(=O)c2ccnc3[nH]ncc23
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	c1cnc2c(c1C(=O)N3CCC[C@@H](C3)C(=O)N)cn[nH]2
SMILES	OpenEye OEToolkits	3.1.0.0	c1cnc2c(c1C(=O)N3CCCC(C3)C(=O)N)cn[nH]2

Chemical Database Mapping

Database	Reference ID
PubChem	172653918