ISDA: 6Y9R

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: OH8

IUPAC Name: ~{N}-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-5-(5-propan-2-yloxypyridin-3-yl)-1~{H}-indazole-3-carboxamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(NCC1CCNCC1)c1n[nH]c2ccc(-c3cccnc3)cc12

InChI: InChI=1S/C19H21N5O/c25-19(22-11-13-5-8-20-9-6-13)18-16-10-14(3-4-17(16)23-24-18)15-2-1-7-21-12-15/h1-4,7,10,12-13,20H,5-6,8-9,11H2,(H,22,25)(H,23,24)

InChI Key: GJMRWBKENARTPX-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C25 H33 N5 O3

Molecular weight: 451.561

Hydrogen Bond Acceptor: 6

Hydrogen Bond Donor: 2

Rotatable Bonds: 12

Heavy Atoms: 33

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	~{N}-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-5-(5-propan-2-yloxypyridin-3-yl)-1~{H}-indazole-3-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C25H33N5O3/c1-17(2)33-21-12-20(15-26-16-21)19-4-5-23-22(13-19)24(29-28-23)25(31)27-14-18-6-8-30(9-7-18)10-11-32-3/h4-5,12-13,15-18H,6-11,14H2,1-3H3,(H,27,31)(H,28,29)
InChIKey	InChI	1.03	PKDWPGOXVXMHCS-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COCCN1CCC(CC1)CNC(=O)c2n[nH]c3ccc(cc23)c4cncc(OC(C)C)c4
SMILES	CACTVS	3.385	COCCN1CCC(CC1)CNC(=O)c2n[nH]c3ccc(cc23)c4cncc(OC(C)C)c4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC(C)Oc1cc(cnc1)c2ccc3c(c2)c(n[nH]3)C(=O)NCC4CCN(CC4)CCOC
SMILES	OpenEye OEToolkits	2.0.7	CC(C)Oc1cc(cnc1)c2ccc3c(c2)c(n[nH]3)C(=O)NCC4CCN(CC4)CCOC

Chemical Database Mapping

Database	Reference ID
PubChem	146036038

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