Structural Complex
Chemical ID: A1CM0
IUPAC Name: 4-amino-1-methyl-N-(2-oxopiperidin-1-yl)-N-{[5-(trifluoromethyl)pyridin-2-yl]methyl}-1H-pyrazolo[4,3-c]quinoline-8-carboxamide
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C1CCCCN1N(Cc1ccccn1)C(=O)c1ccc2ncc3cn[nH]c3c2c1
InChI: InChI=1S/C22H20N6O2/c29-20-6-2-4-10-27(20)28(14-17-5-1-3-9-23-17)22(30)15-7-8-19-18(11-15)21-16(12-24-19)13-25-26-21/h1,3,5,7-9,11-13H,2,4,6,10,14H2,(H,25,26)
InChI Key: YGCZCKRNFYQTSN-UHFFFAOYSA-N
Physiochemical Descriptor:
Formula: C24 H22 F3 N7 O2
Molecular weight: 497.472
Hydrogen Bond Acceptor: 7
Hydrogen Bond Donor: 1
Rotatable Bonds: 6
Heavy Atoms: 36
Systematic name
Program Version Descriptor
ACDLabs 14.52 4-amino-1-methyl-N-(2-oxopiperidin-1-yl)-N-{[5-(trifluoromethyl)pyridin-2-yl]methyl}-1H-pyrazolo[4,3-c]quinoline-8-carboxamide
OpenEye OEToolkits 3.1.0.0 4-azanyl-1-methyl-~{N}-(2-oxidanylidenepiperidin-1-yl)-~{N}-[[5-(trifluoromethyl)pyridin-2-yl]methyl]pyrazolo[4,3-c]quinoline-8-carboxamide
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 14.52 Cn1ncc2c1c1cc(ccc1nc2N)C(=O)N(Cc1ccc(cn1)C(F)(F)F)N1CCCCC1=O
InChI InChI 1.06 InChI=1S/C24H22F3N7O2/c1-32-21-17-10-14(5-8-19(17)31-22(28)18(21)12-30-32)23(36)34(33-9-3-2-4-20(33)35)13-16-7-6-15(11-29-16)24(25,26)27/h5-8,10-12H,2-4,9,13H2,1H3,(H2,28,31)
InChIKey InChI 1.06 IKOBOQYTKCBCMM-UHFFFAOYSA-N
SMILES_CANONICAL CACTVS 3.385 Cn1ncc2c(N)nc3ccc(cc3c12)C(=O)N(Cc4ccc(cn4)C(F)(F)F)N5CCCCC5=O
SMILES CACTVS 3.385 Cn1ncc2c(N)nc3ccc(cc3c12)C(=O)N(Cc4ccc(cn4)C(F)(F)F)N5CCCCC5=O
SMILES_CANONICAL OpenEye OEToolkits 3.1.0.0 Cn1c2c3cc(ccc3nc(c2cn1)N)C(=O)N(Cc4ccc(cn4)C(F)(F)F)N5CCCCC5=O
SMILES OpenEye OEToolkits 3.1.0.0 Cn1c2c3cc(ccc3nc(c2cn1)N)C(=O)N(Cc4ccc(cn4)C(F)(F)F)N5CCCCC5=O
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