55342537 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 8 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 6 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 8 1 1 2 3 4 5 5 5 6 6 6 7 7 7 8 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 18 18 19 19 21 21 21 22 22 22 24 24 24 25 25 26 26 28 28 29 29 30 30 31 17 8 8 27 10 11 14 17 21 22 23 25 50 20 23 27 12 32 33 13 34 35 13 36 37 38 39 15 16 17 18 19 40 20 41 20 42 23 43 44 24 45 46 47 48 49 26 28 27 29 30 51 31 52 31 53 54 2 1 2 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 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 8.1301 10.7282 8.9962 4.666 9.8622 7.2641 4.666 9.8622 5.5321 9.0532 10.6712 9.3622 10.3622 9.8622 8.9962 10.7282 8.1301 8.9962 10.7282 9.8622 6.3981 7.2641 5.5321 6.3981 3.8 3.8 4.666 2.9061 2.9061 2 2 8.7432 8.4868 11.2376 10.9812 8.7557 9.427 10.2974 10.9686 11.2651 8.4592 11.2651 5.9996 6.7966 7.8747 7.4762 6.7081 5.8612 6.0881 4.666 2.9132 2.9132 1.4643 1.4643 -1.4806 3.0194 3.0194 2.5194 -1.4806 0.0194 -0.4806 2.5194 1.0194 -2.0684 -2.0684 -3.0194 -3.0194 -0.4806 0.0194 0.0194 -0.4806 1.0194 1.0194 1.5194 -0.4806 1.0194 0.0194 1.5194 0.0194 1.0194 1.5194 -0.5152 1.5541 -0.0014 1.0402 -1.5314 -2.3205 -2.3205 -1.5314 -3.1483 -3.636 -3.636 -3.1483 -0.2906 1.3294 1.3294 -0.9555 -0.9555 0.9118 1.602 2.0564 1.8294 0.9825 -1.1006 -1.1352 2.174 -0.3135 1.3523 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 9 9 14 14 15 16 18 19 25 25 26 26 28 29 30 23 25 23 27 15 16 18 19 20 20 26 28 27 29 30 31 31 0 Compound Canonicalized 5 2011.09.13 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 730 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 1 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 00000371E07BB800000000000000000000000000000160000000306080000000000000814000001E00140000000C08C1980433C083D04000A902277277008200012502002988011864CA08603AC0DD91942188609600C8C9C71C88008E00008040000200000001008000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-ethyl-5-nitro-N-[(4-oxo-1H-quinazolin-2-yl)methyl]-2-pyrrolidin-1-yl-benzamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-ethyl-5-nitro-N-[(4-oxo-1H-quinazolin-2-yl)methyl]-2-(1-pyrrolidinyl)benzamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-ethyl-5-nitro-<I>N</I>-[(4-oxo-1<I>H</I>-quinazolin-2-yl)methyl]-2-pyrrolidin-1-ylbenzamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-ethyl-5-nitro-N-[(4-oxo-1H-quinazolin-2-yl)methyl]-2-pyrrolidin-1-ylbenzamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-ethyl-5-nitro-N-[(4-oxidanylidene-1H-quinazolin-2-yl)methyl]-2-pyrrolidin-1-yl-benzamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-ethyl-N-[(4-keto-1H-quinazolin-2-yl)methyl]-5-nitro-2-pyrrolidino-benzamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C22H23N5O4/c1-2-25(14-20-23-18-8-4-3-7-16(18)21(28)24-20)22(29)17-13-15(27(30)31)9-10-19(17)26-11-5-6-12-26/h3-4,7-10,13H,2,5-6,11-12,14H2,1H3,(H,23,24,28) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 RPDGILTWGPHHIO-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 421.17500423 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C22H23N5O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 421.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCN(CC1=NC(=O)C2=CC=CC=C2N1)C(=O)C3=C(C=CC(=C3)[N+](=O)[O-])N4CCCC4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCN(CC1=NC(=O)C2=CC=CC=C2N1)C(=O)C3=C(C=CC(=C3)[N+](=O)[O-])N4CCCC4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 111 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 421.17500423 31 0 0 0 0 0 0 0 1 -1