70471025 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 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 1 1 1 1 2 2 3 3 4 4 4 5 5 6 6 7 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 13 14 15 15 16 16 16 17 18 18 19 20 20 21 23 23 23 24 24 24 12 21 23 22 24 10 11 14 14 19 17 19 8 9 12 25 10 26 27 11 28 29 30 31 32 33 13 34 16 35 36 15 17 18 37 38 39 20 21 40 41 22 42 22 43 44 45 46 47 48 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 12 1 7 13 34 3 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 5.44 2.866 2.866 6.3465 7.2641 6.358 6.3233 5.4632 7.1951 5.4747 7.2067 6.3118 7.172 6.358 5.4641 7.1604 5.4641 4.5981 7.2641 4.5981 3.732 3.732 2 2.866 6.8567 4.8539 5.2444 7.4004 7.8069 5.2694 4.863 7.816 7.4254 5.7785 7.7813 7.3908 6.5404 7.1532 7.7804 4.5981 7.7998 4.5981 2.31 1.4631 1.69 3.486 2.866 2.246 -3.2522 1.2721 3.2722 0.2376 1.7513 3.3068 -1.7623 -1.2523 -1.2724 -0.2524 -0.2724 -2.7622 -3.2722 1.2375 1.7722 -4.2722 2.7722 1.2721 2.793 3.2722 1.7722 2.7722 1.7722 4.2722 -2.0785 -1.1376 -1.8324 -1.8574 -1.1718 0.3326 -0.353 -0.3871 0.3077 -2.446 -3.3869 -2.6921 -4.265 -4.8921 -4.2793 0.6522 3.105 3.8922 2.3091 2.0822 1.2352 4.2722 4.8922 4.2722 8 8 8 8 3 8 8 8 8 8 8 8 5 5 6 6 12 14 15 15 17 18 20 21 14 19 17 19 1 15 17 18 20 21 22 22 0 Compound Canonicalized 5 2012.11.26 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 00000371E07B30000010000000000000000000000000000000003C5880000000000000B1F000001E0040000001CD0CC19E0637F6F7081400A003266364008288293122A001D8203EECB88D2EA2C4F8DB84342A6EC01BCAE827B0D0130E20400102000240004080020400048000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 4-[4-(1-bromopropyl)-1-piperidyl]-6,7-dimethoxy-quinazoline IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 4-[4-(1-bromopropyl)-1-piperidinyl]-6,7-dimethoxyquinazoline IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 4-[4-(1-bromopropyl)piperidin-1-yl]-6,7-dimethoxyquinazoline IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 4-[4-(1-bromopropyl)piperidin-1-yl]-6,7-dimethoxyquinazoline IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 4-[4-(1-bromanylpropyl)piperidin-1-yl]-6,7-dimethoxy-quinazoline IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 4-[4-(1-bromopropyl)piperidino]-6,7-dimethoxy-quinazoline InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C18H24BrN3O2/c1-4-14(19)12-5-7-22(8-6-12)18-13-9-16(23-2)17(24-3)10-15(13)20-11-21-18/h9-12,14H,4-8H2,1-3H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 HEQUHVXPXCINEX-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 4.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 393.10519 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C18H24BrN3O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 394.3 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCC(C1CCN(CC1)C2=NC=NC3=CC(=C(C=C32)OC)OC)Br SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCC(C1CCN(CC1)C2=NC=NC3=CC(=C(C=C32)OC)OC)Br Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 47.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 393.10519 24 1 0 1 0 0 0 0 1 -1