3229317 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 8 7 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 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 2 2 2 3 3 3 4 4 5 7 7 8 8 8 9 9 9 11 11 11 12 12 12 13 13 14 14 14 15 15 15 16 16 16 17 17 18 19 19 20 21 21 22 22 23 23 24 24 25 26 26 27 27 28 28 29 30 18 29 8 11 12 5 9 10 6 10 6 20 25 10 13 31 14 15 16 17 32 33 18 34 35 19 20 36 37 38 39 40 41 42 43 44 21 22 23 24 45 46 27 47 28 48 26 49 25 50 51 29 52 30 53 30 54 55 56 1 1 1 1 1 1 1 1 1 2 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 2 2 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 8 2 10 13 31 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 50 51 52 53 54 55 56 3.1639 5.4531 8.0987 7.2897 8.7678 8.2678 7.1852 6.3191 8.7678 7.1852 5.4531 4.5871 6.3191 9.511 9.437 8.0247 5.1111 3.6023 5.4531 7.1852 4.1264 5.7539 2.883 5.4531 6.3191 2 3.7843 5.4119 2.1736 4.4271 5.7822 6.0224 4.8425 4.4441 4.375 9.9258 9.9717 9.0961 8.9762 9.8518 9.8977 7.6099 7.564 8.4396 4.9162 7.7221 3.7278 6.3645 2.9692 4.9162 6.3191 1.4428 3.1737 5.8104 1.743 4.215 -1.732 -0.1595 -0.5663 0.835 0.1769 1.0429 -3.1595 -0.6595 -1.3094 -0.1595 0.8405 -0.6595 -1.6595 -0.6403 -2.0526 -1.9786 1.7802 -0.8332 -2.1595 -2.1595 1.9539 2.5462 -0.1385 -3.1595 -3.6595 -0.608 2.8935 3.4859 -1.5928 3.6595 -0.9695 0.5949 0.7328 -1.2628 -0.0769 -1.101 -0.2254 -0.1795 -2.4674 -2.5133 -1.6377 -1.5178 -2.3934 -2.4393 -1.8495 -1.8495 1.4789 2.4385 0.4754 -3.4695 -4.2795 -0.3362 3.0011 3.9608 -2.0388 4.2422 8 8 8 8 8 8 8 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 3 3 4 4 5 7 7 8 13 13 17 17 18 19 21 22 23 24 26 27 28 18 29 5 10 6 10 6 20 25 2 19 20 21 22 23 24 27 28 26 25 29 30 30 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 520 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07BA0000000000000000000000000000001624000003C400000000000000001FC00001E00080000000CACE19B063F9497081440AA02BA77E4008288233522A01DD821BE6CD88E66F2C4FDBB973928E4C013D8E9879891020E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-benzyl-1-(1-tert-butyltetrazol-5-yl)-N-(2-furylmethyl)-1-(3-pyridyl)methanamine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(1-tert-butyl-5-tetrazolyl)-N-(2-furanylmethyl)-N-(phenylmethyl)-1-(3-pyridinyl)methanamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>N</I>-benzyl-1-(1-<I>tert</I>-butyltetrazol-5-yl)-<I>N</I>-(furan-2-ylmethyl)-1-pyridin-3-ylmethanamine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-benzyl-1-(1-tert-butyltetrazol-5-yl)-N-(furan-2-ylmethyl)-1-pyridin-3-ylmethanamine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(1-tert-butyl-1,2,3,4-tetrazol-5-yl)-N-(furan-2-ylmethyl)-N-(phenylmethyl)-1-pyridin-3-yl-methanamine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 benzyl-[(1-tert-butyltetrazol-5-yl)-(3-pyridyl)methyl]-(2-furfuryl)amine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C23H26N6O/c1-23(2,3)29-22(25-26-27-29)21(19-11-7-13-24-15-19)28(17-20-12-8-14-30-20)16-18-9-5-4-6-10-18/h4-15,21H,16-17H2,1-3H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 MBJWFXCCNZVFIZ-UHFFFAOYSA-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 2021.10.14 402.21680947 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C23H26N6O Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 402.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)(C)N1C(=NN=N1)C(C2=CN=CC=C2)N(CC3=CC=CC=C3)CC4=CC=CO4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)(C)N1C(=NN=N1)C(C2=CN=CC=C2)N(CC3=CC=CC=C3)CC4=CC=CO4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 72.9 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 402.21680947 30 1 0 1 0 0 0 0 1 -1