70173004 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 17 8 8 7 7 7 7 7 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 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 14 14 14 15 15 15 16 16 17 17 18 18 19 20 21 21 22 22 23 23 24 24 25 20 13 19 9 12 32 13 14 15 16 17 18 11 19 41 22 48 49 10 13 26 11 27 28 12 29 30 31 16 33 34 17 35 36 37 38 39 40 20 21 22 23 24 42 43 44 25 45 25 46 47 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 2 1 1 9 4 13 10 26 2 1 11 7 10 12 29 3 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 4.5981 2 6.4903 3.8366 2.866 2.866 6.3092 8.4793 3.732 4.6456 5.3147 4.8147 2.866 3.732 2 3.732 2 2.866 6.897 3.732 2 7.8916 3.732 2 2.866 3.2121 4.3356 5.1472 5.5369 5.3811 4.6231 3.3758 4.3426 3.9441 1.788 1.3894 3.9441 4.3426 1.3894 1.788 6.5614 1.4631 7.7207 8.4488 4.269 1.4631 2.866 9.0959 8.2272 -2.4059 2.0941 4.0486 3.0886 0.5941 -1.4059 2.326 3.8395 2.0941 1.6874 2.4305 3.2965 1.5941 0.0941 0.0941 -0.9059 -0.9059 -2.4059 3.135 -2.9059 -2.9059 3.0305 -3.9059 -3.9059 -4.4059 2.4318 1.1504 1.3229 1.8517 3.5487 3.8862 3.5035 -0.0136 0.6767 0.6767 -0.0136 -1.4885 -0.7982 -0.7982 -1.4885 1.7596 -2.5959 2.4345 2.7587 -4.2159 -4.2159 -5.0259 3.7747 4.4059 6 3 8 8 8 8 8 8 9 11 18 18 20 21 23 24 13 7 20 21 23 24 25 25 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 484 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB0000400000000000000000000000001600000003C4000000000000000010000001E0210000000082AC1902430C083C00000880025525000820000210700088881886688086032C1D3B1D42008609600C8C8071C01000000000000000000100000000000000020000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-amino-N-[(5R)-5-[4-(2-chlorophenyl)piperazine-1-carbonyl]pyrrolidin-3-yl]acetamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-amino-N-[(5R)-5-[[4-(2-chlorophenyl)-1-piperazinyl]-oxomethyl]-3-pyrrolidinyl]acetamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-amino-<I>N</I>-[(5<I>R</I>)-5-[4-(2-chlorophenyl)piperazine-1-carbonyl]pyrrolidin-3-yl]acetamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-amino-N-[(5R)-5-[4-(2-chlorophenyl)piperazine-1-carbonyl]pyrrolidin-3-yl]acetamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-azanyl-N-[(5R)-5-[4-(2-chlorophenyl)piperazin-1-yl]carbonylpyrrolidin-3-yl]ethanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-amino-N-[(5R)-5-[4-(2-chlorophenyl)piperazine-1-carbonyl]pyrrolidin-3-yl]acetamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C17H24ClN5O2/c18-13-3-1-2-4-15(13)22-5-7-23(8-6-22)17(25)14-9-12(11-20-14)21-16(24)10-19/h1-4,12,14,20H,5-11,19H2,(H,21,24)/t12?,14-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 IBMAXKXNYMEFSV-TYZXPVIJSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 0.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 365.1618527 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C17H24ClN5O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 365.9 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CN(CCN1C2=CC=CC=C2Cl)C(=O)C3CC(CN3)NC(=O)CN SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CN(CCN1C2=CC=CC=C2Cl)C(=O)[C@H]3CC(CN3)NC(=O)CN Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 90.7 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 365.1618527 25 2 1 1 0 0 0 0 1 -1