70405101 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 17 17 8 8 8 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 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 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 15 15 16 16 17 17 18 18 19 19 20 21 22 22 23 23 24 24 25 25 26 27 29 29 29 30 30 30 57 58 27 29 28 30 55 56 10 11 14 12 13 15 14 19 20 47 48 12 31 32 13 33 34 35 36 37 38 16 17 18 20 39 23 40 24 41 21 22 21 25 27 42 26 44 26 45 28 43 46 28 49 50 51 52 53 54 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 2 1 2 1 1 1 2 1 1 2 1 2 1 1 2 1 1 1 1 1 1 2 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 5.2677 5.2677 1.4061 1.4061 5.7677 6.6682 8.4003 4.9362 4.9362 6.6682 7.5343 7.5343 8.4003 5.8022 9.2663 5.8022 9.2663 10.1324 4.0702 4.9362 4.0702 3.1762 10.1324 10.9984 3.1762 10.9984 2.2702 2.2702 1.4099 0.5381 6.0577 6.4562 7.9328 7.1358 7.1358 7.9328 9.0109 8.6124 6.3392 8.7294 10.1324 3.1834 3.1834 10.1324 11.5353 11.5353 5.4731 4.3993 0.7899 1.4123 2.0299 0.2302 0 0.8461 6.3046 5.2307 6.2677 6.2677 2.5174 0 8.6305 10.6788 13.9786 8.6547 7.6547 8.6547 11.6547 7.6547 9.1547 7.1547 8.6547 9.1547 7.1547 10.1547 6.1547 7.6547 9.1547 10.6547 10.1547 8.62 5.6547 7.1547 10.6894 6.1547 9.1339 10.1755 7.6306 10.1822 7.7624 7.0721 9.6296 9.6296 6.6797 6.6797 8.547 9.2373 10.4647 5.8447 8.2747 8.0001 11.3093 5.0347 7.4647 5.8447 11.9647 11.9647 7.6282 7.0106 7.6329 10.7203 9.8743 9.6441 14.2886 14.2886 2.5174 0 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 14 15 15 16 17 18 19 19 20 21 22 23 24 25 27 14 19 16 17 18 20 23 24 21 22 21 25 27 26 26 28 28 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 465 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07BB0000600000000000000000000000000000000003C7881000000000000B1F400001E00100800000C0CC19E0633F6F3481400A003266264008288292122200998203EEC988D66E2C4F9DB94342A6ED01BCAE827B0D0B30E20400102000240004080020400048000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 6,7-dimethoxy-2-(4-phenylpiperazin-1-yl)quinolin-4-amine;hydrate;dihydrochloride IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 6,7-dimethoxy-2-(4-phenyl-1-piperazinyl)-4-quinolinamine;hydrate;dihydrochloride IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 6,7-dimethoxy-2-(4-phenylpiperazin-1-yl)quinolin-4-amine;hydrate;dihydrochloride IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 6,7-dimethoxy-2-(4-phenylpiperazin-1-yl)quinolin-4-amine;hydrate;dihydrochloride IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 6,7-dimethoxy-2-(4-phenylpiperazin-1-yl)quinolin-4-amine;hydrate;dihydrochloride IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 [6,7-dimethoxy-2-(4-phenylpiperazino)-4-quinolyl]amine;hydrate;dihydrochloride InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C21H24N4O2.2ClH.H2O/c1-26-19-12-16-17(22)13-21(23-18(16)14-20(19)27-2)25-10-8-24(9-11-25)15-6-4-3-5-7-15;;;/h3-7,12-14H,8-11H2,1-2H3,(H2,22,23);2*1H;1H2 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 OLZAXBBHGHGVTQ-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 454.1538462 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C21H28Cl2N4O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 455.4 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 COC1=C(C=C2C(=C1)C(=CC(=N2)N3CCN(CC3)C4=CC=CC=C4)N)OC.O.Cl.Cl SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 COC1=C(C=C2C(=C1)C(=CC(=N2)N3CCN(CC3)C4=CC=CC=C4)N)OC.O.Cl.Cl Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 64.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 454.1538462 30 0 0 0 0 0 0 0 4 -1