46261378 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 14 16 16 16 17 17 17 18 18 18 19 19 20 21 21 21 22 23 23 24 24 25 25 26 26 27 27 28 29 29 30 30 31 32 14 15 22 7 8 12 16 18 22 13 21 49 9 33 34 10 35 36 11 37 38 11 39 40 41 42 13 14 15 15 17 43 44 19 45 46 20 47 48 20 24 25 23 50 51 26 29 30 27 52 28 53 31 32 28 54 55 31 56 32 57 58 59 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 13.685 11.3531 6.3981 13.0602 5.5321 10.7282 12.5602 14.0602 13.0602 14.5602 14.0602 12.5602 11.5942 12.819 11.8531 5.5321 4.666 4.666 3.8 3.8 9.8622 6.3981 8.9962 2.9061 2.9061 7.2641 2 2 8.9962 8.1301 8.1301 7.2641 12.0852 12.0852 14.6428 13.9525 12.4776 13.1678 15.0351 15.0351 13.9525 14.6428 6.1426 5.7441 5.0646 4.2675 4.2675 5.0646 10.7282 10.2607 9.4637 2.9132 2.9132 1.4643 1.4643 9.5331 8.1301 8.1301 6.7272 1.7911 2.416 -2.416 -0.5408 -0.916 0.084 -1.4068 -0.5408 -2.2729 -1.4068 -2.2729 0.3252 0.584 1.2911 1.55 0.084 0.584 -1.416 0.084 -0.916 0.584 -1.416 0.084 0.6187 -1.4506 -0.916 0.1048 -0.9368 -0.916 0.584 -1.416 0.084 -1.0083 -1.8054 -0.3288 0.0698 -2.4849 -2.8834 -1.8054 -1.0083 -2.8834 -2.4849 -0.0236 0.6666 1.059 1.059 -1.8909 -1.8909 -0.536 1.059 1.059 1.2386 -2.0706 0.4169 -1.2489 -1.226 1.204 -2.036 0.394 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 12 12 13 14 19 19 20 23 23 24 25 26 26 27 29 30 13 14 15 15 20 24 25 29 30 27 28 31 32 28 31 32 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 777 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B30000000000000000000000000004000000000003C7881000000000000B14000001E00100000000C0CC19804300083C000008802A55250008200002400000888818804C808203A8095318421086086008889C71888808EC0000000001000008000000000200000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]methylamino]-4-(1-piperidyl)cyclobut-3-ene-1,2-dione IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[[4-[3,4-dihydro-1H-isoquinolin-2-yl(oxo)methyl]phenyl]methylamino]-4-(1-piperidinyl)cyclobut-3-ene-1,2-dione IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[[4-(3,4-dihydro-1<I>H</I>-isoquinoline-2-carbonyl)phenyl]methylamino]-4-piperidin-1-ylcyclobut-3-ene-1,2-dione IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]methylamino]-4-piperidin-1-ylcyclobut-3-ene-1,2-dione IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[[4-(3,4-dihydro-1H-isoquinolin-2-ylcarbonyl)phenyl]methylamino]-4-piperidin-1-yl-cyclobut-3-ene-1,2-dione IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)benzyl]amino]-4-piperidino-cyclobut-3-ene-1,2-quinone InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C26H27N3O3/c30-24-22(23(25(24)31)28-13-4-1-5-14-28)27-16-18-8-10-20(11-9-18)26(32)29-15-12-19-6-2-3-7-21(19)17-29/h2-3,6-11,27H,1,4-5,12-17H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 BYORBMGUHBWGHR-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 429.20524173 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C26H27N3O3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 429.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CCN(CC1)C2=C(C(=O)C2=O)NCC3=CC=C(C=C3)C(=O)N4CCC5=CC=CC=C5C4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CCN(CC1)C2=C(C(=O)C2=O)NCC3=CC=C(C=C3)C(=O)N4CCC5=CC=CC=C5C4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 69.7 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 429.20524173 32 0 0 0 0 0 0 0 1 -1