69689695 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 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 8 8 8 7 7 7 7 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 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 1 1 1 1 1 1 1 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 18 20 20 20 21 21 22 22 23 25 25 25 26 26 26 27 27 28 29 30 30 31 31 32 34 34 34 35 35 35 19 32 34 33 35 14 15 19 13 20 46 19 25 26 24 27 24 28 28 62 63 11 12 13 16 14 36 37 15 38 39 40 41 42 43 44 45 17 18 21 47 22 48 24 49 50 23 51 23 52 53 54 55 56 57 58 59 29 30 29 31 32 60 33 61 33 64 65 66 67 68 69 2 1 1 1 1 1 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 2 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 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 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 10.8603 2 2 10.8603 8.1282 12.3603 5.5301 6.3961 5.5301 9.8602 10.8603 9.3602 8.9942 11.3603 9.8602 9.8602 10.7263 8.9942 11.3603 7.2622 10.7263 8.9942 9.8602 6.3961 12.8603 12.8603 4.6641 5.5301 4.6641 3.7702 3.7702 2.8641 2.8641 2.0038 2.0038 11.4429 10.7526 8.8853 8.8853 9.3928 8.5957 11.8352 11.8352 9.2776 9.9679 8.1282 11.2632 8.4573 7.6607 6.8636 11.2632 8.4573 9.8602 12.3233 13.1703 13.3972 13.3972 13.1703 12.3233 3.7773 3.7773 6.0671 4.9932 2.6238 2.0062 1.3839 1.3839 2.0062 2.6238 -3.232 0.7562 -1.2921 -1.5 0.2321 -2.366 0.7321 -0.7679 -2.268 0.2321 0.2321 -0.634 0.7321 -0.634 -1.5 1.232 1.732 1.732 -2.366 0.7321 2.732 2.732 3.232 0.2321 -3.232 -1.5 0.2321 -1.268 -0.7679 0.7667 -1.3026 0.2529 -0.7888 1.7562 -2.2921 0.4441 0.8426 -0.2354 -1.0325 1.207 1.207 -1.0325 -0.2354 -1.712 -2.1106 -0.3879 1.422 1.422 1.207 1.207 3.042 3.042 3.852 -3.542 -3.769 -2.922 -1.81 -0.9631 -1.19 1.3867 -1.9226 -2.578 -2.578 1.7538 2.3762 1.7586 -2.2945 -2.9121 -2.2897 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 8 8 16 16 17 18 21 22 27 27 28 29 30 31 32 24 27 24 28 17 18 21 22 23 23 29 30 29 31 32 33 33 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 680 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 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 00000371F07BB0000000000000000000000000000000000000003C7881000000000000B1F400001E00100000000E0CC19F0633F6F7C81400A803266274008288292122A00998A03EEC988D6EA2C4F9DB94342A6EC61BCAE827B0D0D30FA0400102000240004080020400048000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 4-[[(4-amino-6,7-dimethoxy-quinazolin-2-yl)methylamino]methyl]-N,N-dimethyl-4-phenyl-piperidine-1-carboxamide IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 4-[[(4-amino-6,7-dimethoxy-2-quinazolinyl)methylamino]methyl]-N,N-dimethyl-4-phenyl-1-piperidinecarboxamide IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 4-[[(4-amino-6,7-dimethoxyquinazolin-2-yl)methylamino]methyl]-<I>N</I>,<I>N</I>-dimethyl-4-phenylpiperidine-1-carboxamide IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 4-[[(4-amino-6,7-dimethoxyquinazolin-2-yl)methylamino]methyl]-N,N-dimethyl-4-phenylpiperidine-1-carboxamide IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 4-[[(4-azanyl-6,7-dimethoxy-quinazolin-2-yl)methylamino]methyl]-N,N-dimethyl-4-phenyl-piperidine-1-carboxamide IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 4-[[(4-amino-6,7-dimethoxy-quinazolin-2-yl)methylamino]methyl]-N,N-dimethyl-4-phenyl-piperidine-1-carboxamide InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C26H34N6O3/c1-31(2)25(33)32-12-10-26(11-13-32,18-8-6-5-7-9-18)17-28-16-23-29-20-15-22(35-4)21(34-3)14-19(20)24(27)30-23/h5-9,14-15,28H,10-13,16-17H2,1-4H3,(H2,27,29,30) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 FDEISQGFFZCKKM-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 478.26923897 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C26H34N6O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 478.6 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CN(C)C(=O)N1CCC(CC1)(CNCC2=NC3=CC(=C(C=C3C(=N2)N)OC)OC)C4=CC=CC=C4 SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CN(C)C(=O)N1CCC(CC1)(CNCC2=NC3=CC(=C(C=C3C(=N2)N)OC)OC)C4=CC=CC=C4 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 2021.05.07 478.26923897 35 0 0 0 0 0 0 0 1 -1