67195178 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 72 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 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 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 12 12 13 13 13 13 14 14 15 17 18 18 19 19 20 20 20 21 21 21 22 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 30 30 31 31 31 32 32 33 33 33 34 34 34 35 10 46 16 6 9 11 11 17 15 16 22 7 10 36 8 37 38 9 39 40 41 42 43 44 12 14 45 16 18 20 21 15 19 17 47 23 24 25 28 48 49 50 51 52 53 54 55 56 26 57 27 58 30 31 29 33 29 34 32 59 60 35 61 62 63 64 35 65 66 67 68 69 70 71 72 1 1 2 1 1 1 2 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 2 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 6 3 7 10 36 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 71 72 12.7328 6.3301 10.6603 8.9282 7.1962 11.5738 12.2429 11.7429 10.7648 11.7817 9.7942 9.7942 5.4641 8.9282 8.0622 6.3301 8.0622 4.5981 8.9282 4.9641 5.9641 7.1962 3.732 4.5981 9.7942 2.866 3.732 8.0622 2.866 9.7942 10.6603 8.0622 2 3.732 8.9282 11.092 12.7445 12.6578 11.5513 12.3093 10.1448 10.7 11.6954 11.1621 10.3312 12.8617 7.5252 4.4272 4.6541 5.501 6.501 6.2741 5.4272 7.8162 7.1962 6.5762 3.732 5.135 7.5252 2.3291 10.3312 10.3503 11.1972 10.9703 7.5252 1.69 1.4631 2.31 4.352 3.732 3.112 8.9282 -0.2049 -1.3988 -1.8988 -1.8988 0.1012 -1.4921 -2.2352 -3.1012 -2.8933 -0.5139 -1.3988 -0.3988 0.1012 0.1012 -0.3988 -0.3988 -1.3988 0.6012 1.1012 -0.7648 0.9672 1.1012 0.1012 1.6012 1.6012 0.6012 2.1012 1.6012 1.6012 2.6012 1.1012 2.6012 0.1012 3.1012 3.1012 -1.1019 -2.5996 -1.7744 -3.6909 -3.3534 -2.8933 -3.5099 0.1001 -0.4923 -0.0888 0.4016 -1.7088 -0.4548 -1.3017 -1.0748 0.6572 1.5042 1.2772 1.1012 1.7212 1.1012 -0.5188 1.9112 1.2912 1.9112 2.9112 0.5643 0.7912 1.6382 2.9112 0.6382 -0.2088 -0.4357 3.1012 3.7212 3.1012 3.7212 8 8 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 4 4 6 11 12 14 15 18 18 19 19 23 24 25 26 27 28 30 32 11 17 10 12 14 15 17 23 24 25 28 26 27 30 29 29 32 35 35 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 702 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 00000371F07B30000000000000000000000000000001600000003C608000000000000001D000001E00000800000E28E19A063FF093081200A8023777740082802931122009D8213874988A7072C09D919460086C8602D8C8279898C28F80000200001000000000040000200000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(3,5-dimethylphenyl)-N-[6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-(o-tolyl)-3-pyridyl]-N,2-dimethyl-propanamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(3,5-dimethylphenyl)-N-[6-[(2S)-2-(hydroxymethyl)-1-pyrrolidinyl]-4-(2-methylphenyl)-3-pyridinyl]-N,2-dimethylpropanamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(3,5-dimethylphenyl)-<I>N</I>-[6-[(2<I>S</I>)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-(2-methylphenyl)pyridin-3-yl]-<I>N</I>,2-dimethylpropanamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(3,5-dimethylphenyl)-N-[6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-(2-methylphenyl)pyridin-3-yl]-N,2-dimethylpropanamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(3,5-dimethylphenyl)-N-[6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-(2-methylphenyl)pyridin-3-yl]-N,2-dimethyl-propanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(3,5-dimethylphenyl)-N,2-dimethyl-N-[6-[(2S)-2-methylolpyrrolidino]-4-(o-tolyl)-3-pyridyl]propionamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C30H37N3O2/c1-20-14-21(2)16-23(15-20)30(4,5)29(35)32(6)27-18-31-28(33-13-9-11-24(33)19-34)17-26(27)25-12-8-7-10-22(25)3/h7-8,10,12,14-18,24,34H,9,11,13,19H2,1-6H3/t24-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 XXCJMRVCAUVDKD-DEOSSOPVSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 5.8 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 471.28857743 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C30H37N3O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 471.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC=CC=C1C2=CC(=NC=C2N(C)C(=O)C(C)(C)C3=CC(=CC(=C3)C)C)N4CCCC4CO SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC=CC=C1C2=CC(=NC=C2N(C)C(=O)C(C)(C)C3=CC(=CC(=C3)C)C)N4CCC[C@H]4CO Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 56.7 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 471.28857743 35 1 1 0 0 0 0 0 1 -1