70002478 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 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 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 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 15 16 16 17 18 18 19 20 20 21 23 23 23 23 24 24 25 25 26 26 27 27 28 28 29 30 30 30 31 31 32 32 34 35 35 36 36 37 14 16 17 30 33 12 13 15 19 29 22 33 58 26 33 60 22 29 10 11 14 38 12 39 40 13 41 42 43 44 45 46 47 48 49 50 51 17 18 21 19 52 20 21 22 53 24 26 54 55 25 28 27 31 56 57 32 35 34 59 62 64 65 66 36 61 34 63 67 37 68 37 69 70 1 1 1 1 2 1 1 1 1 2 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 2 1 1 2 1 1 2 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 2 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 70 5.4641 5.4641 10.6765 2.866 8.9561 8.9446 9.7932 9.8622 4.5981 3.732 4.5981 2.866 3.732 5.4641 2 6.3301 6.3301 7.1962 8.0622 8.0622 7.1962 8.9561 10.6418 11.502 11.4904 10.6534 12.3506 12.3737 9.8622 5.4641 10.5746 13.2224 9.8047 13.2339 12.3546 10.5545 11.4505 4.5981 3.3335 4.1306 5.2087 4.8101 2.2554 2.654 4.1306 3.3335 6.0747 5.6762 2.31 1.4631 1.69 7.1962 7.1962 10.0325 10.423 11.2627 10.8721 8.4041 12.3809 9.2527 10.045 10.3979 13.7557 4.8441 5.4641 6.0841 13.7744 12.8916 10.0129 11.4458 3.3166 1.3166 0.262 5.8166 3.3513 0.282 -1.2279 1.7958 4.8166 4.3166 5.8166 4.8166 6.3166 4.3166 6.3166 2.8166 1.8166 3.3166 2.8166 1.8166 1.3166 1.282 -2.7378 -3.2478 -4.2477 -1.7378 -4.7577 -2.7578 2.8374 0.3166 -4.744 -4.2677 -0.2279 -3.2678 -5.7993 -5.7854 -6.3166 4.1966 3.8417 3.8417 5.709 6.3992 4.9243 4.234 6.7916 6.7916 4.209 4.8992 6.8536 6.6266 5.7797 3.9366 0.6966 -2.6231 -3.3179 -1.8526 -1.1577 -0.0217 -2.1378 -1.5316 -4.4216 3.1495 -4.5839 0.3166 -0.3034 0.3166 -2.964 -6.1093 -6.0871 -6.9366 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 5 5 8 8 16 16 17 18 19 20 20 24 24 25 25 27 27 28 31 32 35 36 19 29 22 29 17 18 21 19 20 21 22 25 28 27 31 32 35 34 36 34 37 37 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 718 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07BB0000000000000000000000000000000000000003C78C1020000000000F1F400001E00100000000D0CE19E0637F6F7C81400A803266374008288293122A009D8A03EEC988D2EA2C4F9DB863C2AEED71BCAE827B0D0D30EA0400302001240004080060400248000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[6-methoxy-7-[(1-methyl-4-piperidyl)methoxy]quinazolin-4-yl]-3-[2-(1-naphthyl)ethyl]urea IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[6-methoxy-7-[(1-methyl-4-piperidinyl)methoxy]-4-quinazolinyl]-3-[2-(1-naphthalenyl)ethyl]urea IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]-3-(2-naphthalen-1-ylethyl)urea IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]-3-(2-naphthalen-1-ylethyl)urea IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]-3-(2-naphthalen-1-ylethyl)urea IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[6-methoxy-7-[(1-methyl-4-piperidyl)methoxy]quinazolin-4-yl]-3-[2-(1-naphthyl)ethyl]urea InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C29H33N5O3/c1-34-14-11-20(12-15-34)18-37-27-17-25-24(16-26(27)36-2)28(32-19-31-25)33-29(35)30-13-10-22-8-5-7-21-6-3-4-9-23(21)22/h3-9,16-17,19-20H,10-15,18H2,1-2H3,(H2,30,31,32,33,35) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 WJHRQWUNMDZLNU-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 499.25833993 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C29H33N5O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 499.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN1CCC(CC1)COC2=C(C=C3C(=C2)N=CN=C3NC(=O)NCCC4=CC=CC5=CC=CC=C54)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN1CCC(CC1)COC2=C(C=C3C(=C2)N=CN=C3NC(=O)NCCC4=CC=CC5=CC=CC=C54)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 88.6 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 499.25833993 37 0 0 0 0 0 0 0 1 -1