11957262 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 8 8 8 8 8 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 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 12 12 13 13 16 16 17 17 17 18 18 19 20 20 22 23 23 24 24 25 26 26 27 27 28 28 28 29 29 29 30 31 31 32 33 33 33 14 15 19 28 21 29 30 33 9 14 17 15 24 43 22 25 10 13 34 11 15 35 12 16 14 18 20 22 19 36 37 38 39 21 40 21 23 41 42 25 44 26 27 45 30 46 31 47 48 49 50 51 52 53 32 32 54 55 56 57 58 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 1 2 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 9 6 10 13 34 3 1 10 9 11 15 35 3 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 6.3981 7.2641 2.868 2.868 7.2641 7.2641 5.532 8.9962 7.2641 6.3981 5.532 5.532 8.1301 6.3981 6.3981 4.6381 8.1301 4.6381 3.732 8.9962 3.732 8.1301 9.8622 5.532 9.8622 6.3981 4.666 2 2.8718 6.3981 4.666 5.532 7.2641 7.2641 5.8611 4.6453 7.8201 8.6671 8.4401 4.6453 8.9962 7.5932 4.9951 10.3991 10.3991 6.935 4.1291 1.6921 1.4619 2.3079 2.2518 2.8742 3.4918 4.1291 5.532 7.8841 7.2641 6.6441 -4.2379 0.2621 -1.2138 -3.2621 3.2621 -2.7379 0.2621 0.2621 -1.7379 -1.2379 -1.7379 -2.7379 -1.2379 -3.2379 -0.2379 -1.2033 -3.2379 -3.2726 -1.7171 -1.7379 -2.7587 -0.2379 -1.2379 1.2621 -0.2379 1.7621 1.7621 -1.7104 -4.2621 2.7621 2.7621 3.2621 4.2621 -1.1179 -0.9279 -0.5833 -3.7749 -3.5479 -2.701 -3.8926 -2.3579 0.0721 -0.0479 -1.5479 0.0721 1.4521 1.4521 -1.1723 -2.0184 -2.2486 -4.2645 -4.8821 -4.2597 3.0721 3.8821 4.2621 4.8821 4.2621 8 8 3 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 10 11 11 12 13 13 16 18 19 20 23 24 24 26 27 30 31 22 25 13 15 12 16 18 20 22 19 21 21 23 25 26 27 30 31 32 32 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 691 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B38000000000000000000000000000000000000003C7881000000000000B1D000001E00100000000D2CC19A063EC693C81400A8023577540082882035222008D8213EECD80D26FAC4F59B84312A66D619CAE987BADFF3DEA0000102001040004000020400208000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6,7-dimethoxy-N-(3-methoxyphenyl)-2-methyl-1-oxo-3-(3-pyridyl)-3,4-dihydroisoquinoline-4-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6,7-dimethoxy-N-(3-methoxyphenyl)-2-methyl-1-oxo-3-(3-pyridinyl)-3,4-dihydroisoquinoline-4-carboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6,7-dimethoxy-<I>N</I>-(3-methoxyphenyl)-2-methyl-1-oxo-3-pyridin-3-yl-3,4-dihydroisoquinoline-4-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6,7-dimethoxy-N-(3-methoxyphenyl)-2-methyl-1-oxo-3-pyridin-3-yl-3,4-dihydroisoquinoline-4-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6,7-dimethoxy-N-(3-methoxyphenyl)-2-methyl-1-oxidanylidene-3-pyridin-3-yl-3,4-dihydroisoquinoline-4-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-keto-6,7-dimethoxy-N-(3-methoxyphenyl)-2-methyl-3-(3-pyridyl)-3,4-dihydroisoquinoline-4-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C25H25N3O5/c1-28-23(15-7-6-10-26-14-15)22(24(29)27-16-8-5-9-17(11-16)31-2)18-12-20(32-3)21(33-4)13-19(18)25(28)30/h5-14,22-23H,1-4H3,(H,27,29) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 UWHFKZIYVWZHTH-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 447.17942091 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C25H25N3O5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 447.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN1C(C(C2=CC(=C(C=C2C1=O)OC)OC)C(=O)NC3=CC(=CC=C3)OC)C4=CN=CC=C4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN1C(C(C2=CC(=C(C=C2C1=O)OC)OC)C(=O)NC3=CC(=CC=C3)OC)C4=CN=CC=C4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 90 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 447.17942091 33 2 0 2 0 0 0 0 1 -1