68464384 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 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 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 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 13 14 15 15 16 16 16 17 17 18 18 18 19 19 19 20 20 21 22 22 23 23 24 24 24 25 25 26 26 27 28 29 29 29 30 30 30 16 27 13 17 63 10 11 13 12 14 15 22 23 24 8 9 10 31 9 32 33 34 35 36 37 12 38 39 17 40 14 21 20 25 18 19 41 42 43 22 44 45 23 46 47 21 26 52 48 49 50 51 29 30 53 28 54 27 55 28 56 57 58 59 60 61 62 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 1 1 1 1 1 1 2 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 2 1 1 1 1 1 1 1 1 1 12 5 11 17 40 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 5.6653 11.2924 10.6955 11.6974 9.67 3.6493 13.3467 13.5584 14.2989 12.6747 11.3755 10.355 10.9944 9.979 8.67 4.9933 10.035 5.2987 4.016 8.361 9.17 4.6267 3.344 2.9773 7.985 7.3456 6.6426 6.9645 2 3.2827 13.6824 12.9844 13.8889 14.789 14.5879 13.1992 12.4402 11.3939 11.9892 9.7468 4.804 9.491 9.6476 5.6785 5.8472 4.2504 3.4914 4.3922 5.1512 2.9642 2.7954 9.17 3.5833 8.1834 7.1608 6.5514 2.1312 1.394 1.8688 2.6923 3.472 3.8731 10.4971 1.2014 2.713 -1.9078 0.9898 0.5752 -1.0202 0.4609 -0.5164 0.1555 1.2014 -0.0009 -0.2096 1.7585 1.5262 0.5752 0.4609 -1.157 -0.4913 0.6726 1.5262 2.114 -1.2319 -0.068 -1.7608 -0.2096 1.7585 0.9898 -0.0009 -1.5491 -2.713 0.9822 -0.7509 -1.041 -0.2243 0.7041 1.532 1.7754 -0.6206 -0.0887 -0.3303 1.0513 -0.8596 -1.6411 -0.9814 -0.2024 1.2465 1.0032 -1.8059 -1.5625 0.422 -0.3569 2.734 -1.892 -0.797 2.3503 -0.4632 -0.9432 -1.4179 -2.1551 -2.9023 -3.3034 -2.5237 -2.4952 8 8 5 8 8 8 8 8 8 8 8 5 5 12 14 15 15 20 20 25 26 27 14 15 17 21 20 25 21 26 28 27 28 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 617 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07B30000000000000000000000018000001600000003C588000000000005801F000001E00000800000D3CE19E0632C6F30C1600A8032572540082882027222008D821BE6CD80E76F2C4B5BB967928E6C611D8E987B8D9B39E00400100000200000080020000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (4S)-2-(cyclopropylmethyl)-4-(hydroxymethyl)-8-[(1-isopropyl-4-piperidyl)oxy]-3,4-dihydropyrazino[1,2-a]indol-1-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (4S)-2-(cyclopropylmethyl)-4-(hydroxymethyl)-8-[(1-propan-2-yl-4-piperidinyl)oxy]-3,4-dihydropyrazino[1,2-a]indol-1-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (4<I>S</I>)-2-(cyclopropylmethyl)-4-(hydroxymethyl)-8-(1-propan-2-ylpiperidin-4-yl)oxy-3,4-dihydropyrazino[1,2-a]indol-1-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (4S)-2-(cyclopropylmethyl)-4-(hydroxymethyl)-8-(1-propan-2-ylpiperidin-4-yl)oxy-3,4-dihydropyrazino[1,2-a]indol-1-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (4S)-2-(cyclopropylmethyl)-4-(hydroxymethyl)-8-(1-propan-2-ylpiperidin-4-yl)oxy-3,4-dihydropyrazino[1,2-a]indol-1-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (4S)-2-(cyclopropylmethyl)-8-[(1-isopropyl-4-piperidyl)oxy]-4-methylol-3,4-dihydropyrazin[1,2-a]indol-1-one InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C24H33N3O3/c1-16(2)25-9-7-20(8-10-25)30-21-5-6-22-18(11-21)12-23-24(29)26(13-17-3-4-17)14-19(15-28)27(22)23/h5-6,11-12,16-17,19-20,28H,3-4,7-10,13-15H2,1-2H3/t19-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 YZPFRHWGGIOVRN-IBGZPJMESA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 411.25219192 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C24H33N3O3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 411.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)N1CCC(CC1)OC2=CC3=C(C=C2)N4C(CN(C(=O)C4=C3)CC5CC5)CO SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)N1CCC(CC1)OC2=CC3=C(C=C2)N4[C@@H](CN(C(=O)C4=C3)CC5CC5)CO Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 57.9 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 411.25219192 30 1 1 0 0 0 0 0 1 -1