44825388 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 8 8 7 7 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 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 10 10 10 11 11 13 13 14 14 15 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 24 24 25 25 26 14 40 12 5 8 30 9 12 15 6 10 27 7 9 8 11 28 29 13 14 31 32 12 33 17 18 34 35 16 36 37 21 22 19 38 20 39 23 41 23 42 24 43 25 44 45 26 46 26 47 48 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 2 1 1 2 1 1 1 1 5 3 10 6 27 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 45 46 47 48 9.7422 4.5981 8.726 5.4641 8.1424 7.1962 7.1962 8.1424 6.3301 8.453 6.3301 5.4641 6.3301 9.4315 4.5981 3.732 7.1962 5.4641 7.1962 5.4641 3.732 2.866 6.3301 2.866 2 2 8.7549 8.6798 7.8913 9.346 7.8392 8.4325 6.3301 10.0454 9.4521 4.1996 4.9966 7.7331 4.9272 10.3489 7.7331 4.9272 4.269 2.866 6.3301 2.866 1.4631 1.4631 -1.412 2.5 1.5 1 0.6953 1 2 2.3047 0.5 -0.2553 2.5 2 -0.5 -0.4615 0.5 1 -1 -1 -2 -2 2 0.5 -2.5 2.5 1 2 0.5991 2.614 2.8716 1.5 -0.3426 -0.8749 3.12 -0.3741 0.1582 0.0251 0.0251 -0.69 -0.69 -1.5398 -2.31 -2.31 2.31 -0.12 -3.12 3.12 0.69 2.31 8 8 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 4 4 5 6 6 7 11 13 13 16 16 17 18 19 20 21 22 24 25 9 12 10 7 9 11 12 17 18 21 22 19 20 23 23 24 25 26 26 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 583 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B3000000000000000000000000000000160000000306080000000000040014000001E00100800000C28E19806300083C002008802255250008200002000000888800804C808302280911184600866960088890790C0000E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3S)-5-benzyl-3-(2-hydroxyethyl)-4-phenyl-2,3-dihydro-1H-pyrrolo[3,4-c]pyridin-6-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3S)-3-(2-hydroxyethyl)-4-phenyl-5-(phenylmethyl)-2,3-dihydro-1H-pyrrolo[3,4-c]pyridin-6-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3<I>S</I>)-5-benzyl-3-(2-hydroxyethyl)-4-phenyl-2,3-dihydro-1<I>H</I>-pyrrolo[3,4-c]pyridin-6-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3S)-5-benzyl-3-(2-hydroxyethyl)-4-phenyl-2,3-dihydro-1H-pyrrolo[3,4-c]pyridin-6-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3S)-3-(2-hydroxyethyl)-4-phenyl-5-(phenylmethyl)-2,3-dihydro-1H-pyrrolo[3,4-c]pyridin-6-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3S)-5-benzyl-3-(2-hydroxyethyl)-4-phenyl-2,3-dihydro-1H-pyrrolo[3,4-c]pyridin-6-one InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C22H22N2O2/c25-12-11-19-21-18(14-23-19)13-20(26)24(15-16-7-3-1-4-8-16)22(21)17-9-5-2-6-10-17/h1-10,13,19,23,25H,11-12,14-15H2/t19-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 WYCVRNNGIIESOH-IBGZPJMESA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 1.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 346.168127949 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C22H22N2O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 346.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1C2=CC(=O)N(C(=C2C(N1)CCO)C3=CC=CC=C3)CC4=CC=CC=C4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1C2=CC(=O)N(C(=C2[C@@H](N1)CCO)C3=CC=CC=C3)CC4=CC=CC=C4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 52.6 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 346.168127949 26 1 1 0 0 0 0 0 1 -1