64761 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 17 8 8 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 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 2 3 4 5 5 5 6 6 6 7 7 7 8 9 9 9 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 17 18 18 19 20 20 21 21 21 22 22 23 23 24 24 24 25 25 25 26 26 27 27 29 30 30 30 31 31 31 64 16 24 19 28 14 15 17 11 18 19 8 20 28 10 10 28 30 12 13 16 14 32 33 15 34 35 36 37 38 39 40 41 20 42 43 22 23 21 44 45 25 46 47 26 48 27 49 50 51 52 53 54 55 29 56 29 57 58 31 59 60 61 62 63 1 1 1 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 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 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 51 52 53 54 55 56 57 58 59 60 61 62 63 64 8.7461 1.1261 1.6261 0 2.6261 3.1261 1.7601 2.5691 1.2601 2.2601 2.6261 1.7601 3.4921 1.7601 3.4921 2.1261 2.6261 4.1261 2.6261 1.7601 3.1261 4.6261 4.6261 0.6261 2.6261 5.6261 5.6261 0.9511 6.1261 0.6723 1.079 1.548 1.1495 4.1027 3.7042 1.1495 1.548 3.7042 4.1027 2.7087 2.0184 2.8382 3.2367 1.548 1.1495 3.601 3.601 4.3161 4.3161 1.163 0.3161 0.0892 3.163 2.3161 2.0892 5.9361 5.9361 6.7461 0.2416 0.1583 0.5126 1.3312 1.6454 9.7461 5.9144 9.1938 10.0599 3.549 6.3278 9.1938 3.8278 3.24 2.289 2.289 8.3278 7.8278 7.8278 6.8278 6.8278 9.1938 5.3278 9.1938 10.0599 4.8278 10.9259 8.3278 10.0599 10.0599 11.7919 8.3278 10.0599 3.24 9.1938 1.4799 0.5664 8.4104 7.7201 7.7201 8.4104 6.9355 6.2452 6.2452 6.9355 9.4059 9.8044 4.7452 5.4355 5.4104 4.7201 10.5274 11.3244 7.7909 10.5968 10.3699 10.5968 9.7498 12.1019 12.3288 11.4819 7.7909 10.5968 9.1938 1.9259 1.1332 0.3142 0 0.8186 5.9144 8 8 8 8 8 8 8 8 8 8 8 7 7 8 9 9 18 18 22 23 26 27 8 28 10 10 28 22 23 26 27 29 29 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 614 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 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07BB0000400000000000000000000000001000000003C4000000000000000010000001E00080000000C88E1900633C0830004008A00255250008200002102001E88010864888A6022C0D1919520086C8602D8C8073000000A00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[1-[2-(4-ethyl-5-oxo-tetrazol-1-yl)ethyl]-4-(methoxymethyl)-4-piperidyl]-N-phenyl-propanamide;hydrochloride IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[1-[2-(4-ethyl-5-oxo-1-tetrazolyl)ethyl]-4-(methoxymethyl)-4-piperidinyl]-N-phenylpropanamide;hydrochloride IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>N</I>-[1-[2-(4-ethyl-5-oxotetrazol-1-yl)ethyl]-4-(methoxymethyl)piperidin-4-yl]-<I>N</I>-phenylpropanamide;hydrochloride IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[1-[2-(4-ethyl-5-oxotetrazol-1-yl)ethyl]-4-(methoxymethyl)piperidin-4-yl]-N-phenylpropanamide;hydrochloride IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[1-[2-(4-ethyl-5-oxidanylidene-1,2,3,4-tetrazol-1-yl)ethyl]-4-(methoxymethyl)piperidin-4-yl]-N-phenyl-propanamide;hydrochloride IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[1-[2-(4-ethyl-5-keto-tetrazol-1-yl)ethyl]-4-(methoxymethyl)-4-piperidyl]-N-phenyl-propionamide;hydrochloride InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C21H32N6O3.ClH/c1-4-19(28)27(18-9-7-6-8-10-18)21(17-30-3)11-13-24(14-12-21)15-16-26-20(29)25(5-2)22-23-26;/h6-10H,4-5,11-17H2,1-3H3;1H InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 AQORHZJDCHLLJN-UHFFFAOYSA-N Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 452.2302666 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C21H33ClN6O3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 453.0 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCC(=O)N(C1=CC=CC=C1)C2(CCN(CC2)CCN3C(=O)N(N=N3)CC)COC.Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCC(=O)N(C1=CC=CC=C1)C2(CCN(CC2)CCN3C(=O)N(N=N3)CC)COC.Cl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 81 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 452.2302666 31 0 0 0 0 0 0 0 2 -1