69700063 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 60 61 62 63 64 65 66 67 8 8 8 7 7 7 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 1 1 1 1 1 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 15 16 16 19 19 20 20 21 22 22 23 23 24 24 25 26 26 27 27 28 29 29 30 31 31 32 32 33 33 33 34 35 35 35 17 18 21 35 13 14 15 10 17 47 16 18 50 17 19 51 18 20 52 25 28 11 12 36 13 37 38 14 39 40 41 42 43 44 16 45 46 48 49 21 22 23 24 26 27 53 25 29 28 54 31 30 55 30 56 33 32 57 58 34 59 34 60 62 63 64 61 65 66 67 2 2 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 1 1 1 1 1 1 2 1 2 2 1 1 1 2 1 1 2 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 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 60 61 62 63 64 65 66 67 8.9962 6.3981 12.4603 7.2641 9.8622 5.5321 10.7282 4.666 4.666 8.9962 8.1301 8.9962 7.2641 8.1301 6.3981 6.3981 9.8622 5.5321 10.7282 4.666 11.5942 9.8622 3.8 5.5321 3.8 11.5942 9.8622 5.5321 2.9061 10.7282 2.9061 2 6.3981 2 13.3263 9.5331 8.5287 7.7316 9.2082 9.6067 7.0521 6.6535 7.7316 8.5287 6.186 5.7875 10.3991 6.6101 7.0087 4.9951 11.2651 4.1291 9.3252 6.069 12.1312 9.3252 2.9132 10.7282 2.9132 1.4643 1.4643 6.0881 6.935 6.7081 13.6363 13.8632 13.0163 3.2673 -3.2327 4.2673 0.2673 1.7673 -1.7327 3.2673 -3.2327 -6.2327 1.2673 1.7673 0.2673 1.2673 -0.2327 -0.2327 -1.2327 2.7673 -2.7327 4.2673 -4.2327 4.7673 4.7673 -4.7327 -4.7327 -5.7327 5.7673 5.7673 -5.7327 -4.198 6.2673 -6.2673 -4.7118 -6.2327 -5.7535 4.7673 0.9573 2.2423 2.2423 -0.3153 0.375 1.8499 1.1597 -0.7076 -0.7076 0.3499 -0.3403 1.4573 -1.8153 -1.125 -1.4227 2.9573 -2.9227 4.4573 -4.4227 6.0773 6.0773 -3.578 6.8873 -6.8873 -4.3998 -6.0656 -6.7696 -6.5427 -5.6957 4.2304 5.0773 5.3043 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 19 19 20 20 21 22 23 23 24 25 26 27 29 31 32 25 28 21 22 23 24 26 27 25 29 28 31 30 30 32 34 34 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 686 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 4 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07BB0000000000000000000000000000000000000003C7881000000000000B1F400001E00100000000C2CC19E0633C6F3C81400A803246254008288202122200898A03F6C988E66E2C4F1DB9534286CD613D8E82790C0800E00000000000210000000000000042000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(2-methoxyphenyl)-3-[1-[2-[(2-methyl-4-quinolyl)carbamoylamino]ethyl]-4-piperidyl]urea IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[2-[4-[[(2-methoxyanilino)-oxomethyl]amino]-1-piperidinyl]ethyl]-3-(2-methyl-4-quinolinyl)urea IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(2-methoxyphenyl)-3-[1-[2-[(2-methylquinolin-4-yl)carbamoylamino]ethyl]piperidin-4-yl]urea IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(2-methoxyphenyl)-3-[1-[2-[(2-methylquinolin-4-yl)carbamoylamino]ethyl]piperidin-4-yl]urea IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(2-methoxyphenyl)-3-[1-[2-[(2-methylquinolin-4-yl)carbamoylamino]ethyl]piperidin-4-yl]urea IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(2-methoxyphenyl)-3-[1-[2-[(2-methyl-4-quinolyl)carbamoylamino]ethyl]-4-piperidyl]urea InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C26H32N6O3/c1-18-17-23(20-7-3-4-8-21(20)28-18)31-25(33)27-13-16-32-14-11-19(12-15-32)29-26(34)30-22-9-5-6-10-24(22)35-2/h3-10,17,19H,11-16H2,1-2H3,(H2,29,30,34)(H2,27,28,31,33) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 KFRWNTOVHNHWEK-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.9 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 476.25358890 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C26H32N6O3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 476.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=NC2=CC=CC=C2C(=C1)NC(=O)NCCN3CCC(CC3)NC(=O)NC4=CC=CC=C4OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=NC2=CC=CC=C2C(=C1)NC(=O)NCCN3CCC(CC3)NC(=O)NC4=CC=CC=C4OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 108 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 476.25358890 35 0 0 0 0 0 0 0 1 -1