70024240 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 68 69 70 8 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 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 1 1 1 2 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 18 18 18 19 19 20 20 21 22 22 23 24 24 25 27 27 27 28 28 29 29 29 30 31 31 31 32 32 33 33 34 34 35 35 36 16 17 17 19 20 21 31 14 15 18 26 27 58 23 30 26 30 10 11 12 13 14 37 38 15 39 40 16 41 42 17 43 44 45 46 47 48 49 50 19 51 52 53 54 21 22 25 23 55 24 25 26 56 28 29 57 32 33 59 60 61 62 63 64 65 34 66 35 67 36 68 36 69 70 1 1 2 1 1 1 1 1 1 1 1 1 1 1 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 1 1 1 1 1 2 1 1 2 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 27 6 28 29 57 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 68 69 70 10.6982 12.4302 9.8321 8.1001 10.6982 5.4639 8.1161 6.316 10.6982 11.5642 9.8321 9.8321 11.5642 11.5642 9.8321 9.8321 11.5642 10.6982 9.8321 8.9661 8.1001 8.9661 8.1001 7.2341 7.2341 6.3241 4.5921 3.7319 4.5806 7.2181 7.2341 3.7435 2.8602 2.8833 2 2.0116 11.7762 12.1748 9.2216 9.6201 9.6201 9.2216 12.1748 11.7762 12.1748 11.7762 9.6201 9.2216 9.2216 9.6201 11.3087 10.9102 9.2216 9.6201 9.503 6.6971 5.1254 5.471 5.2005 4.5734 3.9606 7.2205 6.9241 6.6971 7.5441 4.284 2.853 2.8905 1.4595 1.4782 -5.0346 -5.0346 1.4654 0.4654 -1.0346 2.9622 4.5069 4.5138 -3.0346 -2.5346 -2.5346 -3.5346 -3.5346 -1.5346 -1.5346 -4.5346 -4.5346 -0.0346 0.4654 1.9654 1.4654 2.9654 3.4654 2.9654 1.9654 3.4722 3.4522 2.9422 4.4521 5.0346 -0.0346 1.9423 3.4322 1.4323 2.9222 1.9222 -3.1172 -2.427 -2.427 -3.1172 -2.952 -3.6423 -3.6423 -2.952 -1.6423 -0.952 -0.952 -1.6423 -4.427 -5.1172 -0.1423 0.548 0.573 -0.1172 3.2754 1.6554 3.7684 2.3423 4.4593 5.0721 4.445 5.6546 0.5023 -0.3446 -0.5716 1.6385 4.0521 0.8123 3.226 1.6061 8 8 8 8 8 8 8 8 8 8 8 5 8 8 8 8 8 8 7 7 8 8 20 20 21 22 23 24 24 27 28 28 32 33 34 35 23 30 26 30 21 22 25 23 24 25 26 6 32 33 34 35 36 36 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 710 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07BB8000000000000000000000000000000000000003C7891020000000000B1F400001E00100000000E2CE19E0637FEF7C81400A80326F36C008288293122A009D8A13EEC988F2EB2C4F9DB873C2AEED01BDAE827B8D5930F20400102000240004080020400048000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 9-[2-[6-methoxy-4-[[(1R)-1-phenylethyl]amino]quinazolin-7-yl]oxyethyl]-3-oxa-9-azaspiro[5.5]undecan-4-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 9-[2-[[6-methoxy-4-[[(1R)-1-phenylethyl]amino]-7-quinazolinyl]oxy]ethyl]-3-oxa-9-azaspiro[5.5]undecan-4-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 9-[2-[6-methoxy-4-[[(1<I>R</I>)-1-phenylethyl]amino]quinazolin-7-yl]oxyethyl]-3-oxa-9-azaspiro[5.5]undecan-4-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 9-[2-[6-methoxy-4-[[(1R)-1-phenylethyl]amino]quinazolin-7-yl]oxyethyl]-3-oxa-9-azaspiro[5.5]undecan-4-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 9-[2-[6-methoxy-4-[[(1R)-1-phenylethyl]amino]quinazolin-7-yl]oxyethyl]-3-oxa-9-azaspiro[5.5]undecan-4-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 9-[2-[6-methoxy-4-[[(1R)-1-phenylethyl]amino]quinazolin-7-yl]oxyethyl]-3-oxa-9-azaspiro[5.5]undecan-4-one InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C28H34N4O4/c1-20(21-6-4-3-5-7-21)31-27-22-16-24(34-2)25(17-23(22)29-19-30-27)35-15-13-32-11-8-28(9-12-32)10-14-36-26(33)18-28/h3-7,16-17,19-20H,8-15,18H2,1-2H3,(H,29,30,31)/t20-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 QBHSBDPQPWFMKX-HXUWFJFHSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 490.25800558 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C28H34N4O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 490.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C1=CC=CC=C1)NC2=NC=NC3=CC(=C(C=C32)OC)OCCN4CCC5(CC4)CCOC(=O)C5 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C[C@H](C1=CC=CC=C1)NC2=NC=NC3=CC(=C(C=C32)OC)OCCN4CCC5(CC4)CCOC(=O)C5 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 85.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 490.25800558 36 1 1 0 0 0 0 0 1 -1