ISDA: 9Y9B

A1CTX
SO4

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1CTX

IUPAC Name: (1R,3r,5S)-3-hydroxy-N-[3-(pyridin-2-yl)-1H-pyrazol-4-yl]-8-azabicyclo[3.2.1]octane-8-carboxamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(Nc1c[nH]nc1-c1ccccn1)N1[C@@H]2CCC[C@H]1CC2

InChI: InChI=1S/C16H19N5O/c22-16(21-11-4-3-5-12(21)8-7-11)19-14-10-18-20-15(14)13-6-1-2-9-17-13/h1-2,6,9-12H,3-5,7-8H2,(H,18,20)(H,19,22)/t11-,12+

InChI Key: NQOOHGAXRXFPEH-TXEJJXNPSA-N

Physiochemical Descriptor:

Formula: C16 H19 N5 O2

Molecular weight: 313.354

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 3

Rotatable Bonds: 3

Heavy Atoms: 23

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	(1R,3r,5S)-3-hydroxy-N-[3-(pyridin-2-yl)-1H-pyrazol-4-yl]-8-azabicyclo[3.2.1]octane-8-carboxamide
OpenEye OEToolkits	3.1.0.0	(1~{R},5~{S})-3-oxidanyl-~{N}-(3-pyridin-2-yl-1~{H}-pyrazol-4-yl)-8-azabicyclo[3.2.1]octane-8-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	OC1CC2CCC(C1)N2C(=O)Nc1c[NH]nc1c1ncccc1
InChI	InChI	1.06	InChI=1S/C16H19N5O2/c22-12-7-10-4-5-11(8-12)21(10)16(23)19-14-9-18-20-15(14)13-3-1-2-6-17-13/h1-3,6,9-12,22H,4-5,7-8H2,(H,18,20)(H,19,23)/t10-,11+,12+
InChIKey	InChI	1.06	IIMVWCQYCQRIGG-GDNZZTSVSA-N
SMILES_CANONICAL	CACTVS	3.385	O[C@H]1C[C@H]2CC[C@@H](C1)N2C(=O)Nc3c[nH]nc3c4ccccn4
SMILES	CACTVS	3.385	O[CH]1C[CH]2CC[CH](C1)N2C(=O)Nc3c[nH]nc3c4ccccn4
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	c1ccnc(c1)c2c(c[nH]n2)NC(=O)N3[C@@H]4CC[C@H]3CC(C4)O
SMILES	OpenEye OEToolkits	3.1.0.0	c1ccnc(c1)c2c(c[nH]n2)NC(=O)N3C4CCC3CC(C4)O

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