71218370 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 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 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 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 15 15 16 16 17 18 18 19 19 20 20 21 21 22 23 24 24 25 25 26 27 28 14 28 29 9 10 13 11 12 14 17 21 23 23 26 29 49 50 11 30 31 12 32 33 34 35 36 37 15 38 39 16 19 20 17 18 40 22 41 24 42 25 43 22 26 44 28 27 45 27 46 47 48 29 2 2 2 1 1 1 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 2 1 2 1 1 2 1 1 1 2 1 1 2 1 1 2 1 1 1 1 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 8.0622 11.2493 13.5635 5.4641 7.1962 10.6603 12.1901 13.2063 5.4641 6.3301 6.3301 7.1962 4.5981 8.0622 3.732 8.9282 9.7942 8.9282 2.866 3.732 10.6603 9.7942 11.6065 2 2.866 11.6065 2 11.9171 12.8956 4.8535 5.252 6.7287 5.9316 5.9316 6.7287 7.8067 7.4082 4.9966 4.1996 9.7942 8.3913 2.866 4.269 9.7942 1.4631 2.866 11.7991 1.4631 13.813 12.7922 -0.8133 -1.3128 -0.0304 1.6867 0.6867 0.6867 1.1867 -1.7253 0.6867 2.1867 0.1867 1.6867 2.1867 0.1867 1.6867 0.6867 0.1867 1.6867 2.1867 0.6867 1.6867 2.1867 0.382 1.6867 0.1867 1.9915 0.6867 -0.5685 -0.7747 0.7944 0.1041 2.6617 2.6617 -0.2882 -0.2882 1.5791 2.2693 2.6617 2.6617 -0.4333 1.9967 2.8067 0.3767 2.8067 1.9967 -0.4333 2.5808 0.3767 -1.8531 -2.1867 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 6 6 6 7 7 15 15 16 16 18 19 20 21 21 24 25 17 21 23 23 26 19 20 17 18 22 24 25 22 26 27 27 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 628 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07BB0000000000000000000000000000001600000003C588000000000005801F000001E00100000000C0CC19F043DD0B74C1800A803B777740082802D3712A009D821B874D88868FAC0DDB1942188688602C8C9E71889001E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[6-(4-benzylpiperazine-1-carbonyl)imidazo[1,5-a]pyridin-3-yl]-2-oxo-acetamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-oxo-2-[6-[oxo-[4-(phenylmethyl)-1-piperazinyl]methyl]-3-imidazo[1,5-a]pyridinyl]acetamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[6-(4-benzylpiperazine-1-carbonyl)imidazo[1,5-a]pyridin-3-yl]-2-oxoacetamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[6-(4-benzylpiperazine-1-carbonyl)imidazo[1,5-a]pyridin-3-yl]-2-oxoacetamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-oxidanylidene-2-[6-[4-(phenylmethyl)piperazin-1-yl]carbonylimidazo[1,5-a]pyridin-3-yl]ethanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[6-(4-benzylpiperazine-1-carbonyl)imidazo[1,5-a]pyridin-3-yl]-2-keto-acetamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C21H21N5O3/c22-19(28)18(27)20-23-12-17-7-6-16(14-26(17)20)21(29)25-10-8-24(9-11-25)13-15-4-2-1-3-5-15/h1-7,12,14H,8-11,13H2,(H2,22,28) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 RTNQLSICFGEVFM-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 1.7 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 391.16443955 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C21H21N5O3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 391.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CN(CCN1CC2=CC=CC=C2)C(=O)C3=CN4C(=CN=C4C(=O)C(=O)N)C=C3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CN(CCN1CC2=CC=CC=C2)C(=O)C3=CN4C(=CN=C4C(=O)C(=O)N)C=C3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 101 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 391.16443955 29 0 0 0 0 0 0 0 1 -1