10366136 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 8 8 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 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 8 8 8 8 9 9 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 18 18 19 20 20 21 21 22 22 23 24 24 25 25 26 26 27 29 29 30 30 31 32 33 9 10 11 21 16 17 18 12 52 53 19 23 23 25 33 28 33 9 10 11 13 34 35 36 37 38 39 14 15 40 45 46 47 16 41 42 17 43 44 48 49 50 51 19 20 22 24 54 26 29 27 30 32 27 55 28 31 28 56 57 31 58 32 59 60 61 62 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 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 2 1 1 2 1 1 1 1 2 1 2 1 1 1 1 2 1 2 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 12.7153 10.2414 2.9176 2.9523 4.666 6.3981 7.473 11.5306 12.5091 11.7368 10.5521 2.9408 11.3243 2.069 3.8009 2.0574 3.7894 2.9061 3.8 2 9.2629 3.8 5.5321 2 7.3059 8.9522 2.9061 7.9737 8.595 4.666 7.6165 5.5321 6.5011 13.1157 12.3812 11.1301 11.8646 10.5315 9.9382 2.4074 1.4572 1.8637 4.0197 4.4102 11.931 11.1965 10.7177 1.8387 1.4482 4.4012 3.9947 2.419 3.4928 1.4643 1.4643 9.3663 2.9132 8.7876 4.666 7.2025 6.069 6.0397 2.004 1.6196 -0.4388 -3.4386 0.5958 0.5958 -0.6021 2.7763 2.9825 1.7978 2.5701 -2.4387 3.7548 -1.9487 -1.9287 -0.9488 -0.9288 0.5611 1.0958 1.075 1.4133 2.0958 1.0958 2.1166 1.0009 0.4628 2.6304 0.2566 2.1576 2.5958 1.9514 2.0958 -0.3929 3.1104 3.5892 1.6699 1.1911 3.1897 2.6574 -2.7549 -1.8481 -2.5338 -2.5088 -1.814 3.8826 4.3615 3.6269 -0.3687 -1.0635 -1.0294 -0.3437 -3.7548 -3.7424 0.7629 2.4287 0.0013 3.2504 2.747 3.2158 2.4129 2.4058 -0.807 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 5 5 6 6 7 7 18 18 19 20 21 21 22 22 23 24 25 25 26 29 30 19 23 25 33 28 33 19 20 22 24 26 29 27 30 32 27 28 31 28 31 32 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 667 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 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 00000371E07BB0000000000000000000000000004801600000003C7881000000000058B1FE00001E00100000000E2CE19E0637F6F74C1400A0032663640082882D3132A009D8A03E7C988C6EE2C4F99B963828EFD01BC8E827B0D0830E00400042000200200080008400040040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[2-[5-[(3-methyloxetan-3-yl)methoxy]benzimidazol-1-yl]-8-quinolyl]piperidin-4-amine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[2-[5-[(3-methyl-3-oxetanyl)methoxy]-1-benzimidazolyl]-8-quinolinyl]-4-piperidinamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[2-[5-[(3-methyloxetan-3-yl)methoxy]benzimidazol-1-yl]quinolin-8-yl]piperidin-4-amine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[2-[5-[(3-methyloxetan-3-yl)methoxy]benzimidazol-1-yl]quinolin-8-yl]piperidin-4-amine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[2-[5-[(3-methyloxetan-3-yl)methoxy]benzimidazol-1-yl]quinolin-8-yl]piperidin-4-amine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [1-[2-[5-[(3-methyloxetan-3-yl)methoxy]benzimidazol-1-yl]-8-quinolyl]-4-piperidyl]amine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C26H29N5O2/c1-26(14-32-15-26)16-33-20-6-7-22-21(13-20)28-17-31(22)24-8-5-18-3-2-4-23(25(18)29-24)30-11-9-19(27)10-12-30/h2-8,13,17,19H,9-12,14-16,27H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 DYNHJHQFHQTFTP-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.7 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 443.23212518 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C26H29N5O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 443.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1(COC1)COC2=CC3=C(C=C2)N(C=N3)C4=NC5=C(C=CC=C5N6CCC(CC6)N)C=C4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1(COC1)COC2=CC3=C(C=C2)N(C=N3)C4=NC5=C(C=CC=C5N6CCC(CC6)N)C=C4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 78.4 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 443.23212518 33 0 0 0 0 0 0 0 1 -1