5485198 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 17 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 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 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 15 16 16 17 17 17 18 18 18 19 19 20 20 22 22 23 23 25 25 26 27 27 28 29 30 30 31 31 32 32 33 34 35 35 37 37 37 36 21 33 37 9 10 17 11 12 18 24 25 28 29 60 26 33 61 13 38 39 14 40 41 15 42 43 16 44 45 14 46 47 48 49 16 50 51 52 53 19 54 55 20 56 57 21 22 21 23 24 58 24 59 26 27 28 29 30 31 32 35 62 34 63 36 64 34 65 36 66 67 68 69 1 2 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 2 1 2 1 2 1 1 1 2 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 59 60 61 62 63 64 65 66 67 68 69 4.3827 4.4487 11.4429 3.5827 7.0468 7.9128 7.9128 9.6728 3.4782 2.6691 7.9603 7.1513 2.5 2 8.6294 8.1294 4.4487 6.1808 5.3147 6.1808 5.3147 6.1808 7.0468 7.0468 7.9128 8.7788 7.0468 8.7788 7.0468 6.1528 9.6728 6.1528 10.5788 10.5788 5.2468 5.2468 12.3109 4.0982 3.543 2.1675 2.9791 7.6503 8.4619 7.0865 6.5313 2.6916 1.9336 1.4984 1.5851 9.0443 9.131 8.6958 7.9379 4.0502 4.8472 5.9687 5.5702 6.1808 7.5837 7.9128 9.6656 6.16 9.6656 6.16 11.1146 4.711 12.0029 12.849 12.6188 -3.5654 1.4588 -1.5171 -0.0412 2.9588 -0.5412 -3.5412 -1.5066 0.9533 -0.448 2.552 3.9533 1.1612 0.2952 3.2952 4.1612 -0.5412 2.4588 -0.0412 1.4588 0.9588 -0.5412 0.9588 -0.0412 -1.5412 -2.0412 -2.0412 -3.0412 -3.0412 -1.5066 -3.5759 -3.5759 -2.0204 -3.062 -2.0204 -3.062 -2.0137 0.9533 1.5699 -0.8124 -0.9849 2.0151 2.1876 4.5699 3.9533 1.7509 1.4134 0.6596 -0.1656 2.8344 3.6596 4.4134 4.7509 -1.0162 -1.0162 3.0414 2.3511 -1.1612 1.2688 -4.1612 -0.8866 -0.8866 -4.1958 -4.1958 -3.3741 -1.7083 -2.5518 -2.3216 -1.4756 8 8 8 8 8 8 27 27 29 30 32 35 29 30 32 35 36 36 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1080 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07BB000040000000000000000000000000162C00000304081000000000000810000001E02100000000C0EC1982632C083C00400A803A47244008208002127000888011866D908602AC1D391942008609000C8C9871080000E04000000020200000800000004040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[(7-chloro-2-methoxy-1,5-dihydrobenzo[b][1,5]naphthyridin-10-yl)imino]-2,6-bis(pyrrolidin-1-ylmethyl)cyclohexa-2,5-dien-1-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[(7-chloro-2-methoxy-1,5-dihydrobenzo[b][1,5]naphthyridin-10-yl)imino]-2,6-bis(1-pyrrolidinylmethyl)-1-cyclohexa-2,5-dienone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[(7-chloro-2-methoxy-1,5-dihydrobenzo[b][1,5]naphthyridin-10-yl)imino]-2,6-bis(pyrrolidin-1-ylmethyl)cyclohexa-2,5-dien-1-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[(7-chloro-2-methoxy-1,5-dihydrobenzo[b][1,5]naphthyridin-10-yl)imino]-2,6-bis(pyrrolidin-1-ylmethyl)cyclohexa-2,5-dien-1-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[(7-chloranyl-2-methoxy-1,5-dihydrobenzo[b][1,5]naphthyridin-10-yl)imino]-2,6-bis(pyrrolidin-1-ylmethyl)cyclohexa-2,5-dien-1-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[(7-chloro-2-methoxy-1,5-dihydrobenzo[b][1,5]naphthyridin-10-yl)imino]-2,6-bis(pyrrolidinomethyl)cyclohexa-2,5-dien-1-one InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C29H32ClN5O2/c1-37-26-9-8-24-28(33-26)27(23-7-6-21(30)16-25(23)32-24)31-22-14-19(17-34-10-2-3-11-34)29(36)20(15-22)18-35-12-4-5-13-35/h6-9,14-16,32-33H,2-5,10-13,17-18H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 YFYLPWJKCSESGB-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 517.2244530 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C29H32ClN5O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 518.0 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CC=C2C(=C(C3=C(N2)C=C(C=C3)Cl)N=C4C=C(C(=O)C(=C4)CN5CCCC5)CN6CCCC6)N1 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CC=C2C(=C(C3=C(N2)C=C(C=C3)Cl)N=C4C=C(C(=O)C(=C4)CN5CCCC5)CN6CCCC6)N1 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 69.2 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 517.2244530 37 0 0 0 0 0 0 0 1 -1