60192919 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 35 8 8 7 7 7 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 2 2 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 11 12 13 13 14 14 15 16 16 18 18 19 19 20 21 21 22 23 23 23 24 24 24 20 14 36 17 7 10 28 12 15 17 23 37 8 11 25 9 12 10 13 26 27 14 29 30 16 15 31 32 33 17 18 19 20 34 21 35 22 22 38 39 24 40 41 42 43 44 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 7 4 11 8 25 2 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 2.866 8.0102 2 6.9939 3.732 2.866 6.4103 5.4641 5.4641 6.4103 6.721 4.5981 4.5981 7.6995 3.732 4.5981 2.866 3.732 5.4641 3.732 5.4641 4.5981 2 2 7.0228 6.9477 6.1593 7.6139 6.1072 6.7004 4.5981 8.3133 7.7201 3.1951 6.001 8.6168 3.403 6.001 4.5981 1.3894 1.788 2.62 2 1.38 -3.75 -2.662 0.75 0.25 -0.25 2.25 -0.5547 -0.25 0.75 1.0547 -1.5052 -0.75 1.25 -1.7115 0.75 -1.75 1.25 -2.25 -2.25 -3.25 -3.25 -3.75 2.75 3.75 -0.6509 1.364 1.6216 0.25 -1.5926 -2.1249 1.87 -1.6241 -1.0918 -1.94 -1.94 -2.7898 2.56 -3.56 -4.37 2.8577 2.1674 3.75 4.37 3.75 8 8 5 8 8 8 8 8 8 8 8 8 8 5 5 7 8 8 9 13 16 16 18 19 20 21 12 15 11 9 12 13 15 18 19 20 21 22 22 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 437 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B30000010000000000000000000000001600000003C400000000000005801C000001E0050080001AC28E19E06328092C81200A803257254008280202702240898A1B864F80870F2C0D5B1946108669600C8CB9798D9F38E80000010000000000000002000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3S)-4-(3-bromophenyl)-N-ethyl-3-(2-hydroxyethyl)-2,3-dihydro-1H-pyrrolo[3,4-c]pyridine-6-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3S)-4-(3-bromophenyl)-N-ethyl-3-(2-hydroxyethyl)-2,3-dihydro-1H-pyrrolo[3,4-c]pyridine-6-carboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3<I>S</I>)-4-(3-bromophenyl)-<I>N</I>-ethyl-3-(2-hydroxyethyl)-2,3-dihydro-1<I>H</I>-pyrrolo[3,4-c]pyridine-6-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3S)-4-(3-bromophenyl)-N-ethyl-3-(2-hydroxyethyl)-2,3-dihydro-1H-pyrrolo[3,4-c]pyridine-6-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3S)-4-(3-bromophenyl)-N-ethyl-3-(2-hydroxyethyl)-2,3-dihydro-1H-pyrrolo[3,4-c]pyridine-6-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3S)-4-(3-bromophenyl)-N-ethyl-3-(2-hydroxyethyl)-2,3-dihydro-1H-pyrrolo[3,4-c]pyridine-6-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C18H20BrN3O2/c1-2-20-18(24)15-9-12-10-21-14(6-7-23)16(12)17(22-15)11-4-3-5-13(19)8-11/h3-5,8-9,14,21,23H,2,6-7,10H2,1H3,(H,20,24)/t14-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 UMBDHWLSPKCZLF-AWEZNQCLSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 1.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 389.07389 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C18H20BrN3O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 390.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCNC(=O)C1=NC(=C2C(NCC2=C1)CCO)C3=CC(=CC=C3)Br SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCNC(=O)C1=NC(=C2[C@@H](NCC2=C1)CCO)C3=CC(=CC=C3)Br Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 74.2 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 389.07389 24 1 1 0 0 0 0 0 1 -1