ISDA: 9Q9T

A1I40

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1I40

IUPAC Name: (7~{S})-7-(2,3-dihydro-1~{H}-inden-2-yl)-2-(hydroxymethyl)-~{N}-isoquinolin-6-yl-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(Nc1ccc2cnccc2c1)C1=CNc2ccnn2[C@H]1C1Cc2ccccc2C1

InChI: InChI=1S/C25H21N5O/c31-25(29-21-6-5-19-14-26-9-7-18(19)13-21)22-15-27-23-8-10-28-30(23)24(22)20-11-16-3-1-2-4-17(16)12-20/h1-10,13-15,20,24,27H,11-12H2,(H,29,31)/t24-/m0/s1

InChI Key: SAOYLDUDUJWFAE-DEOSSOPVSA-N

Physiochemical Descriptor:

Formula: C27 H25 N5 O2

Molecular weight: 451.520

Hydrogen Bond Acceptor: 6

Hydrogen Bond Donor: 3

Rotatable Bonds: 6

Heavy Atoms: 34

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	(7~{S})-7-(2,3-dihydro-1~{H}-inden-2-yl)-2-(hydroxymethyl)-~{N}-isoquinolin-6-yl-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C27H25N5O2/c1-16-25(27(34)30-22-7-6-20-14-28-9-8-19(20)12-22)26(32-24(29-16)13-23(15-33)31-32)21-10-17-4-2-3-5-18(17)11-21/h2-9,12-14,21,26,29,33H,10-11,15H2,1H3,(H,30,34)/t26-/m0/s1
InChIKey	InChI	1.06	KRQSMIDNIKPSEV-SANMLTNESA-N
SMILES_CANONICAL	CACTVS	3.385	CC1=C([C@H](C2Cc3ccccc3C2)n4nc(CO)cc4N1)C(=O)Nc5ccc6cnccc6c5
SMILES	CACTVS	3.385	CC1=C([CH](C2Cc3ccccc3C2)n4nc(CO)cc4N1)C(=O)Nc5ccc6cnccc6c5
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC1=C([C@@H](n2c(cc(n2)CO)N1)C3Cc4ccccc4C3)C(=O)Nc5ccc6cnccc6c5
SMILES	OpenEye OEToolkits	2.0.7	CC1=C(C(n2c(cc(n2)CO)N1)C3Cc4ccccc4C3)C(=O)Nc5ccc6cnccc6c5

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