57825417 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 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 1 1 1 1 2 2 2 3 3 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 12 12 12 13 13 13 14 14 14 15 15 16 17 17 18 19 19 20 20 21 22 23 23 23 21 23 12 13 16 11 16 11 18 6 7 11 24 8 25 26 9 27 28 10 29 30 10 31 32 33 34 14 35 36 15 37 38 15 39 40 41 42 17 18 19 20 21 43 22 44 22 45 46 47 48 1 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 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 2 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 46 47 48 2.868 6.3981 7.2641 6.3981 8.1301 8.1301 8.9962 8.9962 9.8622 9.8622 7.2641 5.5891 7.2071 5.8981 6.8981 6.3981 5.532 5.532 4.6381 4.6381 3.732 3.732 2 7.5932 7.9181 7.5195 8.5976 9.3947 9.3947 8.5976 10.0742 10.4728 10.4728 10.0742 5.2791 5.0227 7.7735 7.5171 5.2916 5.9629 6.8333 7.5045 4.6453 4.6453 3.1963 2.3079 1.4619 1.6921 -0.5047 -1.4806 0.0194 1.5194 1.5194 2.5194 1.0194 3.0194 1.5194 2.5194 1.0194 -2.0684 -2.0684 -3.0194 -3.0194 -0.4806 0.0194 1.0194 -0.5152 1.5541 -0.0014 1.0402 -0.0081 1.8294 3.102 2.4118 0.5445 0.5445 3.4944 3.4944 0.9368 1.6271 2.4118 3.102 -1.5314 -2.3205 -2.3205 -1.5314 -3.1483 -3.636 -3.636 -3.1483 -1.1352 2.174 1.3523 0.5301 0.2999 -0.5462 8 8 8 8 8 8 8 8 8 8 8 3 3 4 4 16 17 17 18 19 20 21 11 16 11 18 17 18 19 20 21 22 22 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 379 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 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B20000000000000000000000000000001600000003C6080000000000000B1F000001E00000000000D0CC19F0633F6F7081400A003266264008288292122A00998203E6C988C2EA2C4F9DB8434286CC013C8E827B0C0100E00400100000200000080020000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-cyclohexyl-6-methoxy-4-pyrrolidin-1-yl-quinazoline IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-cyclohexyl-6-methoxy-4-(1-pyrrolidinyl)quinazoline IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-cyclohexyl-6-methoxy-4-pyrrolidin-1-ylquinazoline IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-cyclohexyl-6-methoxy-4-pyrrolidin-1-ylquinazoline IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-cyclohexyl-6-methoxy-4-pyrrolidin-1-yl-quinazoline IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-cyclohexyl-6-methoxy-4-pyrrolidino-quinazoline InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C19H25N3O/c1-23-15-9-10-17-16(13-15)19(22-11-5-6-12-22)21-18(20-17)14-7-3-2-4-8-14/h9-10,13-14H,2-8,11-12H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 XCBDEPMMPTYIAE-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 311.199762429 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C19H25N3O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 311.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CC2=C(C=C1)N=C(N=C2N3CCCC3)C4CCCCC4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CC2=C(C=C1)N=C(N=C2N3CCCC3)C4CCCCC4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 38.2 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 311.199762429 23 0 0 0 0 0 0 0 1 -1