60188826 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 8 8 8 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 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 2 2 3 3 4 4 4 5 6 6 6 6 7 7 8 8 9 9 9 9 11 11 11 12 12 12 13 13 14 14 15 15 15 16 16 18 18 19 19 20 20 21 21 22 22 23 24 24 25 25 26 26 27 27 29 29 29 10 14 45 28 29 7 8 10 17 7 8 13 30 14 31 17 32 10 11 12 33 15 34 35 16 36 37 18 19 38 39 16 40 41 42 43 20 21 22 44 23 46 24 25 23 47 48 26 49 27 50 28 51 28 52 53 54 55 2 1 1 1 1 1 1 1 3 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 2 1 1 1 1 1 2 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 6 7 8 13 30 1 1 7 4 6 14 31 1 1 8 4 17 6 32 2 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 6.3301 4.989 2.866 7.1962 9.9033 7.1962 6.489 7.9033 8.0622 7.1962 8.9757 8.1667 7.1962 5.489 9.6448 9.1448 8.9033 6.3301 8.0622 6.3301 5.4641 8.0622 7.1962 4.5981 5.4641 3.732 4.5981 3.732 2 6.4108 6.2518 8.1405 8.0946 8.6657 9.4773 8.1019 7.5467 4.9064 5.5967 10.0597 10.1464 9.7112 8.9533 8.5991 4.369 5.7932 8.5991 7.1962 4.5981 6.001 3.1951 4.5981 1.69 1.4631 2.31 2.3559 1.0148 -0.0583 0.8559 0.1488 -0.5583 0.1488 0.1488 2.3559 1.8559 1.9492 3.3504 -1.5583 0.1488 2.6923 3.5583 0.1488 -2.0583 -2.0583 -3.0583 -1.5583 -3.0583 -3.5583 -2.0583 -0.5583 -1.5583 -0.0583 -0.5583 -0.5583 -0.8836 0.7216 0.7216 1.7367 1.4122 1.5847 3.967 3.3504 -0.0633 -0.4618 2.2316 3.0567 3.8105 4.148 -1.7483 1.0148 -3.3683 -3.3683 -4.1783 -2.6783 -0.2483 -1.8683 0.5617 -0.0214 -0.8683 -1.0953 6 5 5 8 8 8 8 8 8 8 8 8 8 8 8 6 7 8 13 13 18 19 20 21 21 22 24 25 26 27 30 14 17 18 19 20 22 23 24 25 23 26 27 28 28 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 615 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 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 00000371E07B3000000000000000000000000000580180000000306000000000000000014000001E00000800000D2CE198063206830006009806215210000208002020000888010E08880EB63284B11B84702024C61198A80FB8C8F00EA0000000001000004000000000200000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R,3R,4S)-1-(cyclopentanecarbonyl)-4-(hydroxymethyl)-3-[2-(4-methoxyphenyl)phenyl]azetidine-2-carbonitrile IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R,3R,4S)-1-[cyclopentyl(oxo)methyl]-4-(hydroxymethyl)-3-[2-(4-methoxyphenyl)phenyl]-2-azetidinecarbonitrile IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2<I>R</I>,3<I>R</I>,4<I>S</I>)-1-(cyclopentanecarbonyl)-4-(hydroxymethyl)-3-[2-(4-methoxyphenyl)phenyl]azetidine-2-carbonitrile IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R,3R,4S)-1-(cyclopentanecarbonyl)-4-(hydroxymethyl)-3-[2-(4-methoxyphenyl)phenyl]azetidine-2-carbonitrile IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R,3R,4S)-1-cyclopentylcarbonyl-4-(hydroxymethyl)-3-[2-(4-methoxyphenyl)phenyl]azetidine-2-carbonitrile IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R,3R,4S)-1-(cyclopentanecarbonyl)-3-[2-(4-methoxyphenyl)phenyl]-4-methylol-azetidine-2-carbonitrile InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C24H26N2O3/c1-29-18-12-10-16(11-13-18)19-8-4-5-9-20(19)23-21(14-25)26(22(23)15-27)24(28)17-6-2-3-7-17/h4-5,8-13,17,21-23,27H,2-3,6-7,15H2,1H3/t21-,22+,23+/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 YOZUCYPRADKGGI-YTFSRNRJSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 390.19434270 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C24H26N2O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 390.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CC=C(C=C1)C2=CC=CC=C2C3C(N(C3C#N)C(=O)C4CCCC4)CO SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CC=C(C=C1)C2=CC=CC=C2[C@H]3[C@H](N([C@H]3C#N)C(=O)C4CCCC4)CO Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 73.6 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 390.19434270 29 3 3 0 0 0 0 0 1 -1