9852041 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 71 72 73 74 17 8 8 8 8 8 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 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 4 4 5 5 6 6 7 7 8 9 9 9 10 10 11 11 12 12 13 13 14 14 14 15 16 16 17 17 18 18 18 20 20 21 21 22 22 24 24 25 25 27 28 29 31 31 32 32 33 34 35 35 35 36 36 36 37 37 37 39 39 39 40 40 40 41 41 41 42 42 43 43 44 74 23 35 19 26 37 28 39 29 40 30 41 26 15 18 19 23 27 33 34 38 42 38 43 15 16 20 26 17 22 19 23 21 45 46 24 25 31 32 27 47 29 48 28 49 50 30 30 33 51 34 52 36 53 38 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 44 71 44 72 73 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 2 1 1 2 2 1 1 1 2 1 1 1 1 1 1 2 1 2 1 2 1 1 1 2 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 63 64 65 66 67 68 69 70 71 72 73 74 9.9889 5.7494 4.001 1.403 5.7331 2.269 4.001 2.269 3.135 6.6671 2.269 7.4582 5.7263 4.001 3.135 4.8671 4.8671 2.269 4.001 4.001 2.269 5.761 5.761 3.135 4.8671 2.269 6.6671 4.8671 3.135 4.001 1.403 3.135 1.403 3.135 6.6096 0.5369 0.5369 6.5981 6.5991 2.269 4.8671 7.4467 5.7148 6.5749 2.0569 1.6584 5.7538 2.5981 5.404 7.2028 0.866 3.672 3.672 7.2189 6.8284 0.2269 0 0.8469 0.8469 0 0.2269 6.2891 7.136 6.9091 2.889 2.269 1.649 5.1771 5.404 4.5571 7.98 5.1743 6.5678 10.9889 5.8495 4.1297 4.1643 6.6643 10.1643 10.1643 11.1643 8.1643 5.6643 5.6435 2.1643 2.1098 2.1299 7.1643 6.6643 6.6643 5.6643 5.1643 5.1643 8.1643 4.1643 7.199 5.1297 8.6643 8.6643 7.1643 6.6852 9.6643 9.6643 10.1643 3.6643 3.6643 2.6643 2.6643 3.6198 2.1643 7.1643 2.6198 9.6643 11.1643 11.6643 1.1099 1.1299 0.62 5.7469 5.0567 7.819 8.3543 8.3543 6.9972 3.9743 3.9743 2.3543 3.505 4.1999 2.7013 1.8543 1.6274 7.7013 7.4743 6.6274 9.1274 9.3543 10.2013 11.1643 11.7843 11.1643 11.1274 11.9743 12.2013 0.7937 0.8262 0 5.8495 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 16 16 17 17 20 20 21 21 22 24 25 28 29 31 32 42 43 15 19 23 27 33 34 38 42 38 43 15 16 17 22 19 23 24 25 31 32 27 29 28 30 30 33 34 44 44 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 978 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 11 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 11 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07BB8000400000000000000000000000000000000003C58B102000000000081FC00001E00000000000C0CE19F063F9E97081400A80337F77C048288293522A009D821BEECD88F2FFEC4FDFB8F3DEAEFE617DAE96798F9FC8EA0000108000040004000021000008000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl 2-[(2-methyl-4-pyridyl)methyl]-1-oxo-8-(pyrimidin-2-ylmethoxy)-4-(3,4,5-trimethoxyphenyl)-2,7-naphthyridine-3-carboxylate;hydrochloride IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[(2-methyl-4-pyridinyl)methyl]-1-oxo-8-(2-pyrimidinylmethoxy)-4-(3,4,5-trimethoxyphenyl)-2,7-naphthyridine-3-carboxylic acid methyl ester;hydrochloride IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl 2-[(2-methylpyridin-4-yl)methyl]-1-oxo-8-(pyrimidin-2-ylmethoxy)-4-(3,4,5-trimethoxyphenyl)-2,7-naphthyridine-3-carboxylate;hydrochloride IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl 2-[(2-methylpyridin-4-yl)methyl]-1-oxo-8-(pyrimidin-2-ylmethoxy)-4-(3,4,5-trimethoxyphenyl)-2,7-naphthyridine-3-carboxylate;hydrochloride IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl 2-[(2-methylpyridin-4-yl)methyl]-1-oxidanylidene-8-(pyrimidin-2-ylmethoxy)-4-(3,4,5-trimethoxyphenyl)-2,7-naphthyridine-3-carboxylate;hydrochloride IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-keto-2-[(2-methyl-4-pyridyl)methyl]-8-(2-pyrimidylmethoxy)-4-(3,4,5-trimethoxyphenyl)-2,7-naphthyridine-3-carboxylic acid methyl ester;hydrochloride InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C31H29N5O7.ClH/c1-18-13-19(7-11-32-18)16-36-27(31(38)42-5)25(20-14-22(39-2)28(41-4)23(15-20)40-3)21-8-12-35-29(26(21)30(36)37)43-17-24-33-9-6-10-34-24;/h6-15H,16-17H2,1-5H3;1H InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 RBJCBXAXUHCWBR-UHFFFAOYSA-N Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 619.1833760 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C31H30ClN5O7 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 620.0 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=NC=CC(=C1)CN2C(=C(C3=C(C2=O)C(=NC=C3)OCC4=NC=CC=N4)C5=CC(=C(C(=C5)OC)OC)OC)C(=O)OC.Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=NC=CC(=C1)CN2C(=C(C3=C(C2=O)C(=NC=C3)OCC4=NC=CC=N4)C5=CC(=C(C(=C5)OC)OC)OC)C(=O)OC.Cl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 135 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 619.1833760 44 0 0 0 0 0 0 0 2 -1