69782406 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 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 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 2 3 3 4 4 5 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 14 14 15 15 16 17 19 19 20 20 21 21 22 23 23 23 24 24 24 25 25 26 26 27 27 28 16 23 18 24 6 13 17 20 6 7 11 29 8 30 9 31 32 10 33 34 10 35 36 37 38 12 14 13 15 17 16 39 18 40 18 19 21 41 22 25 22 42 26 43 44 45 46 47 48 27 49 28 50 28 51 52 1 1 1 1 1 2 2 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 1 2 1 2 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 5 6 7 11 29 1 1 6 3 8 5 30 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 49 50 51 52 2.868 2.868 7.2641 7.2641 6.3981 7.2641 6.382 8.1741 7.28 8.1821 5.532 5.532 6.3981 4.6381 4.6381 3.732 6.3981 3.732 5.532 7.2641 5.532 6.3981 2.8718 2 8.1741 6.382 8.1821 7.28 7.1309 7.9969 6.164 5.7729 8.3786 8.7858 7.6774 6.8791 8.7922 8.3957 4.6453 4.6453 4.9951 4.9951 3.4918 2.8742 2.2518 2.3079 1.4619 1.6921 8.7074 5.8415 8.7203 7.2777 2.5242 0.4758 1 -1 2.5 2 3.5415 2.5068 4.0693 3.5484 2 1 0.5 2.5347 0.4653 2.0208 -0.5 0.9792 -1 -2 -2 -2.5 3.5241 0.9725 -2.5068 -3.5415 -3.5484 -4.0693 2.9307 1.5693 4.1219 3.426 1.9216 2.6082 4.5452 4.5422 3.4376 4.1305 3.1546 -0.1546 -0.69 -2.31 3.5218 4.1441 3.5265 1.5106 1.2804 0.4344 -2.1907 -3.8453 -3.8564 -4.6893 8 8 5 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 4 4 5 6 11 11 12 14 15 16 17 19 20 20 21 22 25 26 27 17 20 29 30 12 14 15 16 18 18 19 21 22 25 22 26 27 28 28 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 579 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07B30000000000000000000000000000000000000003C60C1020000000000B1F400001E00000000000D2CC19E0632C6F2081400A0032462440082882021222008982036EC980D26E2C4B19B84302A64C011CAE80790D0F30EA0000100001240004000020000248000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (4aS,10bS)-8,9-dimethoxy-6-(2-quinolyl)-1,2,3,4,4a,10b-hexahydrophenanthridine IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (4aS,10bS)-8,9-dimethoxy-6-(2-quinolinyl)-1,2,3,4,4a,10b-hexahydrophenanthridine IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (4<I>a</I><I>S</I>,10<I>b</I><I>S</I>)-8,9-dimethoxy-6-quinolin-2-yl-1,2,3,4,4<I>a</I>,10<I>b</I>-hexahydrophenanthridine IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (4aS,10bS)-8,9-dimethoxy-6-quinolin-2-yl-1,2,3,4,4a,10b-hexahydrophenanthridine IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (4aS,10bS)-8,9-dimethoxy-6-quinolin-2-yl-1,2,3,4,4a,10b-hexahydrophenanthridine IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (4aS,10bS)-8,9-dimethoxy-6-(2-quinolyl)-1,2,3,4,4a,10b-hexahydrophenanthridine InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C24H24N2O2/c1-27-22-13-17-16-8-4-6-10-20(16)26-24(18(17)14-23(22)28-2)21-12-11-15-7-3-5-9-19(15)25-21/h3,5,7,9,11-14,16,20H,4,6,8,10H2,1-2H3/t16-,20-/m0/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 DLUQYDUWZVLJDK-JXFKEZNVSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 5.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 372.183778013 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C24H24N2O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 372.5 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 COC1=C(C=C2C(=C1)C3CCCCC3N=C2C4=NC5=CC=CC=C5C=C4)OC SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 COC1=C(C=C2C(=C1)[C@@H]3CCCC[C@@H]3N=C2C4=NC5=CC=CC=C5C=C4)OC Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 43.7 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 372.183778013 28 2 2 0 0 0 0 0 1 -1