Structural Complex
Chemical ID: A1JQU
IUPAC Name: ~{N}-[2-[(1~{S})-2-(5-azanyl-1-methyl-pyrazol-4-yl)carbonyl-3,4-dihydro-1~{H}-isoquinolin-1-yl]phenyl]pyridine-3-carboxamide
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C(Nc1ccccc1[C@@H]1c2ccccc2CCN1C(=O)c1cn[nH]c1)c1cccnc1
InChI: InChI=1S/C25H21N5O2/c31-24(18-7-5-12-26-14-18)29-22-10-4-3-9-21(22)23-20-8-2-1-6-17(20)11-13-30(23)25(32)19-15-27-28-16-19/h1-10,12,14-16,23H,11,13H2,(H,27,28)(H,29,31)/t23-/m0/s1
InChI Key: YZZGHXMXARSDSG-QHCPKHFHSA-N
Physiochemical Descriptor:
Formula: C26 H24 N6 O2
Molecular weight: 452.508
Hydrogen Bond Acceptor: 6
Hydrogen Bond Donor: 2
Rotatable Bonds: 6
Heavy Atoms: 34
Systematic name
Program Version Descriptor
OpenEye OEToolkits 2.0.7 ~{N}-[2-[(1~{S})-2-(5-azanyl-1-methyl-pyrazol-4-yl)carbonyl-3,4-dihydro-1~{H}-isoquinolin-1-yl]phenyl]pyridine-3-carboxamide
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.06 InChI=1S/C26H24N6O2/c1-31-24(27)21(16-29-31)26(34)32-14-12-17-7-2-3-9-19(17)23(32)20-10-4-5-11-22(20)30-25(33)18-8-6-13-28-15-18/h2-11,13,15-16,23H,12,14,27H2,1H3,(H,30,33)/t23-/m0/s1
InChIKey InChI 1.06 CDHDDFGIEZCRPT-QHCPKHFHSA-N
SMILES_CANONICAL CACTVS 3.385 Cn1ncc(c1N)C(=O)N2CCc3ccccc3[C@H]2c4ccccc4NC(=O)c5cccnc5
SMILES CACTVS 3.385 Cn1ncc(c1N)C(=O)N2CCc3ccccc3[CH]2c4ccccc4NC(=O)c5cccnc5
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 Cn1c(c(cn1)C(=O)N2CCc3ccccc3[C@H]2c4ccccc4NC(=O)c5cccnc5)N
SMILES OpenEye OEToolkits 2.0.7 Cn1c(c(cn1)C(=O)N2CCc3ccccc3C2c4ccccc4NC(=O)c5cccnc5)N
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