68142546 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 53 8 8 8 8 8 7 7 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 4 -1 10 1 1 1 2 2 3 3 4 5 6 6 6 7 7 7 8 8 9 9 11 11 11 12 12 12 13 13 14 14 15 15 15 16 17 17 17 18 18 19 19 20 21 21 22 23 23 24 26 26 26 27 27 27 28 28 28 10 19 24 27 25 28 10 10 11 12 15 13 14 16 16 22 20 22 13 29 30 14 31 32 33 34 35 36 17 37 38 18 19 39 40 20 21 41 42 23 24 43 26 25 44 25 45 46 47 48 49 50 51 52 53 1 1 1 1 1 1 1 2 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 2 1 1 2 1 1 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 46 47 48 49 50 51 52 53 8.0206 2.866 2.866 8.8692 7.1373 6.3233 6.3465 7.2641 6.358 8.009 7.1951 5.4632 7.2067 5.4747 6.3118 6.358 7.172 5.4641 7.1604 5.4641 4.5981 7.2641 4.5981 3.732 3.732 8.1282 2 2.866 7.4004 7.8069 4.8539 5.2444 7.816 7.4254 5.2694 4.863 5.7025 6.093 7.7813 7.3908 6.5511 6.9416 4.5981 4.5981 8.4403 8.6639 7.8161 2.31 1.4631 1.69 3.486 2.866 2.246 -3.7722 2.2821 4.2821 -5.2821 -5.2621 -0.7524 1.2475 2.7613 4.3168 -4.7721 -0.2624 -0.2424 0.7375 0.7576 -1.7523 2.2474 -2.2623 2.7821 -3.2622 3.7821 2.2821 3.8029 4.2821 2.7821 3.7821 4.3062 2.7821 5.2821 -0.8474 -0.1618 -0.1277 -0.8225 0.6228 1.3176 1.3426 0.657 -1.6376 -2.3324 -2.377 -1.6822 -3.1475 -3.8423 1.6621 4.9021 3.7705 4.6183 4.842 3.319 3.0921 2.2452 5.2821 5.9021 5.2821 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 16 18 18 20 21 23 24 16 22 20 22 18 20 21 23 24 25 25 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 499 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 9 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 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07BB8000000000000000000000000000000000000003C5880000000000000B1F000001E00040000000C0CE19F0633F6F7085400A103266265008288292122A00198203EEC988D6EA2C4F8DB94342A6EC01BCAE827B0D0130E20400102000240004080020400048000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 3-[4-(6,7-dimethoxy-2-methyl-quinazolin-4-yl)piperazin-1-yl]propyl nitrate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 nitric acid 3-[4-(6,7-dimethoxy-2-methyl-4-quinazolinyl)-1-piperazinyl]propyl ester IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 3-[4-(6,7-dimethoxy-2-methylquinazolin-4-yl)piperazin-1-yl]propyl nitrate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 3-[4-(6,7-dimethoxy-2-methylquinazolin-4-yl)piperazin-1-yl]propyl nitrate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 3-[4-(6,7-dimethoxy-2-methyl-quinazolin-4-yl)piperazin-1-yl]propyl nitrate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 nitric acid 3-[4-(6,7-dimethoxy-2-methyl-quinazolin-4-yl)piperazino]propyl ester InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C18H25N5O5/c1-13-19-15-12-17(27-3)16(26-2)11-14(15)18(20-13)22-8-6-21(7-9-22)5-4-10-28-23(24)25/h11-12H,4-10H2,1-3H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 QAGIPJOMDZFQQX-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 391.18556891 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C18H25N5O5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 391.4 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=NC2=CC(=C(C=C2C(=N1)N3CCN(CC3)CCCO[N+](=O)[O-])OC)OC SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=NC2=CC(=C(C=C2C(=N1)N3CCN(CC3)CCCO[N+](=O)[O-])OC)OC Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 106 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 391.18556891 28 0 0 0 0 0 0 0 1 -1