16306084 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 8 8 8 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 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 15 16 16 17 17 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 28 28 29 29 30 31 32 32 32 18 19 30 32 9 10 15 7 8 18 16 17 19 11 33 34 12 35 36 16 37 38 17 39 40 13 41 42 14 43 44 14 45 46 47 48 18 49 50 51 52 53 54 20 21 55 22 56 23 25 24 57 26 28 27 58 27 29 59 31 60 30 61 31 62 63 64 65 2 2 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 1 1 1 2 1 1 1 2 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 20 19 55 21 56 22 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 5.0132 9.3433 16.3375 6.7452 4.1472 8.4773 4.2219 3.3209 6.7452 7.6112 3.4888 2.3653 2.5 2 5.8792 7.6112 8.4773 5.0132 9.3433 10.2093 11.0754 11.9414 12.8074 13.6734 11.9414 13.6734 12.8074 14.5674 14.5674 15.4734 15.4734 17.2055 4.8143 4.5319 3.0109 3.7754 6.1346 6.5332 8.0098 7.2127 4.0011 3.2623 1.7523 2.319 2.5463 1.9075 1.5455 1.4877 6.2777 5.4807 7.2127 8.0098 9.0879 8.6893 10.2093 11.0754 12.8074 11.4044 12.8074 14.5602 14.5602 16.0092 16.8976 17.7436 17.5134 -0.8387 -2.3387 0.6855 0.1613 0.6613 -0.8387 1.6585 0.098 -0.8387 0.6613 2.3387 0.3927 2.1896 1.3236 0.6613 -1.3387 0.1613 0.1613 -1.3387 -0.8387 -1.3387 -0.8387 -1.3387 -0.8387 0.1613 0.1613 0.6613 -1.3734 0.696 0.1821 -0.8595 0.1888 1.4758 2.1954 -0.4389 -0.3237 -0.731 -1.4213 1.1363 1.1363 2.688 2.9158 0.3003 -0.2255 2.8079 2.3724 1.7453 0.9744 1.1363 1.1363 -1.8136 -1.8136 0.0536 0.7439 -0.2187 -1.9587 -1.9587 0.4713 1.2813 -1.9933 1.3159 -1.1716 -0.3493 -0.1191 0.7269 8 8 8 8 8 8 8 8 8 8 8 22 22 23 24 24 25 26 26 28 29 30 23 25 24 26 28 27 27 29 31 30 31 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 651 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07B30000000000000000000000000000000000000003C6080000580000000C15000001E00000000000C04C198063206C30004008802215210008208002020000888008E08C80C662284B13A94302024C61188A98790C0F00EE000030000100000C000060000200000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (E)-1-[4-[2-(azepan-1-yl)-2-oxo-ethyl]piperazin-1-yl]-3-(6-methoxy-2-naphthyl)prop-2-en-1-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (E)-1-[4-[2-(1-azepanyl)-2-oxoethyl]-1-piperazinyl]-3-(6-methoxy-2-naphthalenyl)-2-propen-1-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (<I>E</I>)-1-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-3-(6-methoxynaphthalen-2-yl)prop-2-en-1-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (E)-1-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-3-(6-methoxynaphthalen-2-yl)prop-2-en-1-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (E)-1-[4-[2-(azepan-1-yl)-2-oxidanylidene-ethyl]piperazin-1-yl]-3-(6-methoxynaphthalen-2-yl)prop-2-en-1-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (E)-1-[4-[2-(azepan-1-yl)-2-keto-ethyl]piperazino]-3-(6-methoxy-2-naphthyl)prop-2-en-1-one InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C26H33N3O3/c1-32-24-10-9-22-18-21(6-8-23(22)19-24)7-11-25(30)29-16-14-27(15-17-29)20-26(31)28-12-4-2-3-5-13-28/h6-11,18-19H,2-5,12-17,20H2,1H3/b11-7+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 YMTPWQVFHBKZGE-YRNVUSSQSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 435.25219192 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C26H33N3O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 435.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CC2=C(C=C1)C=C(C=C2)C=CC(=O)N3CCN(CC3)CC(=O)N4CCCCCC4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CC2=C(C=C1)C=C(C=C2)/C=C/C(=O)N3CCN(CC3)CC(=O)N4CCCCCC4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 53.1 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 435.25219192 32 0 0 0 1 1 0 0 1 -1