69707850 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 70 71 8 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 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 5 5 6 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 15 15 16 16 16 17 17 18 18 18 19 20 20 20 21 21 21 22 22 22 23 23 24 25 25 25 26 26 27 28 28 29 30 31 31 31 29 31 9 10 12 13 19 20 19 27 24 27 7 8 11 32 9 14 33 10 34 35 36 37 38 39 13 40 41 15 42 43 44 45 17 46 16 47 48 18 49 50 51 52 21 53 54 23 55 56 57 22 58 59 25 60 61 24 26 28 62 63 64 29 65 66 30 67 30 68 69 70 71 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 1 2 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 1 1 1 2 1 1 2 1 1 1 1 1 1 6 7 8 11 32 1 1 7 6 14 9 33 2 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 70 71 2.868 9.8622 6.3981 7.2641 6.3981 8.1301 8.9962 8.1301 9.8622 8.9962 7.2641 10.7282 7.2641 8.9962 10.7282 11.5942 9.8622 11.5942 6.3981 5.532 12.4602 12.4602 5.532 5.532 13.3263 4.6381 7.2641 4.6381 3.732 3.732 2 7.5932 8.4592 7.5195 7.9181 10.4728 10.0742 8.5976 9.3947 6.6535 7.052 11.3388 10.9403 7.8747 7.4762 8.4592 10.1176 10.5161 12.2048 11.8063 10.3991 9.8622 10.9836 11.3822 5.222 4.9951 5.8421 13.0708 12.6723 11.8497 12.2482 13.0163 13.8632 13.6363 4.6453 7.801 4.6453 3.1963 2.3079 1.4619 1.6921 3.4585 -0.5173 2.4827 3.9827 5.4827 0.4827 0.9827 -0.5173 0.4827 -1.0173 0.9827 -1.0173 1.9827 1.9827 -2.0173 -2.5173 2.4827 -3.5173 3.4827 1.9827 -4.0173 -5.0173 3.9827 4.9827 -5.5173 3.448 4.9827 5.5173 3.9618 5.0035 3.9552 0.1727 1.2927 -0.4097 -1.0999 0.375 1.0653 -1.4923 -1.4923 1.0903 0.4001 -1.125 -0.4347 1.875 2.5653 2.2927 -1.9097 -2.5999 -2.625 -1.9347 2.1727 3.1027 -3.4097 -4.0999 2.5196 1.6727 1.4457 -4.125 -3.4347 -4.9097 -5.5999 -6.0543 -5.8273 -4.9804 2.828 5.2927 6.1373 5.3156 4.4933 4.2631 3.417 8 8 8 8 5 5 8 8 8 8 8 8 8 4 4 5 5 6 7 19 23 23 24 26 28 29 19 27 24 27 11 14 23 24 26 28 29 30 30 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 516 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 12 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F07BA0000000000000000000000000000000000000003C5880000000000000B1F000001E00000000000D0CC19E0637F6F7081400A003266364008288293122A009D8203E6C988C2EA2C4F9DB8434286CC013C8E827B0C0100E80400100000200000080020000040000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[2-[(3R,4S)-1-heptyl-3-vinyl-4-piperidyl]ethyl]-6-methoxy-N-methyl-quinazolin-4-amine IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[2-[(3R,4S)-3-ethenyl-1-heptyl-4-piperidinyl]ethyl]-6-methoxy-N-methyl-4-quinazolinamine IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 <I>N</I>-[2-[(3<I>R</I>,4<I>S</I>)-3-ethenyl-1-heptylpiperidin-4-yl]ethyl]-6-methoxy-<I>N</I>-methylquinazolin-4-amine IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[2-[(3R,4S)-3-ethenyl-1-heptylpiperidin-4-yl]ethyl]-6-methoxy-N-methylquinazolin-4-amine IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[2-[(3R,4S)-3-ethenyl-1-heptyl-piperidin-4-yl]ethyl]-6-methoxy-N-methyl-quinazolin-4-amine IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[(3R,4S)-1-heptyl-3-vinyl-4-piperidyl]ethyl-(6-methoxyquinazolin-4-yl)-methyl-amine InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C26H40N4O/c1-5-7-8-9-10-15-30-17-14-22(21(6-2)19-30)13-16-29(3)26-24-18-23(31-4)11-12-25(24)27-20-28-26/h6,11-12,18,20-22H,2,5,7-10,13-17,19H2,1,3-4H3/t21-,22+/m0/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 QJXFBKGGTLVQIU-FCHUYYIVSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 6.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 424.32021191 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C26H40N4O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 424.6 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCCCN1CCC(C(C1)C=C)CCN(C)C2=NC=NC3=C2C=C(C=C3)OC SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCCCN1CC[C@H]([C@H](C1)C=C)CCN(C)C2=NC=NC3=C2C=C(C=C3)OC Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 41.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 424.32021191 31 2 2 0 0 0 0 0 1 -1