57397518 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 8 8 7 7 7 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 2 2 3 3 4 4 5 6 6 6 6 7 7 7 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 16 17 18 18 19 20 21 21 23 23 23 24 24 24 19 23 22 24 8 17 5 16 20 7 9 10 25 8 26 27 14 28 29 30 31 32 33 12 15 17 13 20 16 18 15 34 35 21 36 19 37 22 39 22 38 40 41 42 43 44 45 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 2 1 1 2 1 1 1 2 1 1 1 1 1 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 2.866 2.866 7.1951 6.358 7.2641 7.172 6.3118 6.3233 7.1604 8.0437 6.3465 6.358 5.4641 5.4632 5.4747 5.4641 7.2067 4.5981 3.732 7.2641 4.5981 3.732 2 2.866 6.6315 6.093 5.7025 7.7804 7.1532 6.5404 7.74 8.5842 8.3475 4.9227 4.9414 7.7472 4.5981 4.5981 7.7998 1.69 1.4631 2.31 2.246 2.866 3.486 -1.2721 -3.2722 1.2724 -3.3068 -2.793 3.2722 2.7622 1.7623 4.2722 2.7823 -0.2376 -1.2375 -1.7722 1.2523 0.2524 -2.7722 0.2724 -1.2721 -1.7722 -1.7513 -3.2722 -2.7722 -1.7722 -4.2722 3.576 3.3424 2.6475 4.2793 4.8921 4.265 2.2418 2.4785 3.3228 1.5561 -0.0638 -0.0313 -0.6522 -3.8922 -1.4393 -1.2352 -2.0822 -2.3091 -4.2722 -4.8922 -4.2722 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 3 4 4 5 8 11 11 12 12 13 13 14 16 18 19 21 8 17 5 16 20 14 15 17 13 20 16 18 15 21 19 22 22 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 393 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07B30000000000000000000000000000000000000003C5880000000000000B1FC00001E00080000000D0CC19E063EC6F2081400A20334674400928C2031A22018D8203EEC980D26E2C4B19B84B02A66C819CAE807B0D0F10EA0400102000240004080020400048000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 4-(6-isobutyl-3-pyridyl)-6,7-dimethoxy-cinnoline IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 6,7-dimethoxy-4-[6-(2-methylpropyl)-3-pyridinyl]cinnoline IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 6,7-dimethoxy-4-[6-(2-methylpropyl)pyridin-3-yl]cinnoline IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 6,7-dimethoxy-4-[6-(2-methylpropyl)pyridin-3-yl]cinnoline IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 6,7-dimethoxy-4-[6-(2-methylpropyl)pyridin-3-yl]cinnoline IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 4-(6-isobutyl-3-pyridyl)-6,7-dimethoxy-cinnoline InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C19H21N3O2/c1-12(2)7-14-6-5-13(10-20-14)16-11-21-22-17-9-19(24-4)18(23-3)8-15(16)17/h5-6,8-12H,7H2,1-4H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 YHJDTVLYMMETGW-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 323.16337692 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C19H21N3O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 323.4 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C)CC1=NC=C(C=C1)C2=CN=NC3=CC(=C(C=C32)OC)OC SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C)CC1=NC=C(C=C1)C2=CN=NC3=CC(=C(C=C32)OC)OC Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 57.1 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 323.16337692 24 0 0 0 0 0 0 0 1 -1