69621434 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 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 8 8 8 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 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 1 1 1 1 1 1 1 1 2 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 18 18 19 19 20 20 21 21 22 22 23 23 23 24 25 26 26 26 27 28 28 30 30 31 31 32 32 33 34 34 34 35 35 36 36 37 37 38 38 39 39 40 17 18 27 30 34 8 13 14 21 22 27 21 29 66 29 33 9 10 41 11 42 43 12 44 45 12 46 47 48 49 15 50 51 16 52 53 17 54 55 17 56 57 58 19 20 24 60 25 61 23 59 24 25 26 62 63 64 65 30 67 68 28 29 31 69 70 32 71 33 72 73 35 74 75 36 37 38 76 39 77 40 78 40 79 80 1 1 2 1 1 1 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 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 21 5 6 23 59 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 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 8.9962 4.666 7.2641 8.9962 5.5321 4.666 2.9061 8.9962 9.8052 8.1871 9.4962 8.4962 9.8622 8.1301 9.8622 8.1301 8.9962 8.1301 7.2641 8.1301 5.5321 6.3981 6.3981 6.3981 7.2641 6.3981 4.666 3.8 3.8 7.2641 2.9061 2 2 8.1301 8.1301 7.2641 8.9962 7.2641 8.9962 8.1301 9.5486 10.1152 10.3716 7.6208 7.8771 10.1026 9.4314 8.561 7.8897 10.4728 10.0742 7.9181 7.5196 10.0742 10.4728 7.5196 7.9181 9.5331 5.5321 7.2641 8.6671 7.0087 6.6101 5.8612 7.2641 4.666 5.7875 6.186 7.8747 7.4762 2.9132 1.4643 1.4643 8.7407 8.3422 6.7272 9.5331 6.7272 9.5331 8.1301 1.9806 1.4806 -4.0194 4.9806 -0.0194 -1.5194 -1.5541 5.9806 6.5684 6.5684 7.5194 7.5194 4.4806 4.4806 3.4806 3.4806 2.9806 1.4806 1.9806 0.4806 -1.0194 0.4806 -1.5194 1.4806 -0.0194 -2.5194 0.4806 -0.0194 -1.0194 -3.0194 0.5152 0.0014 -1.0402 -4.5194 -5.5194 -6.0194 -6.0194 -7.0194 -7.0194 -7.5194 5.6991 6.0314 6.8205 6.8205 6.0314 7.6483 8.136 8.136 7.6483 4.3729 5.0632 5.0632 4.3729 2.898 3.5882 3.5882 2.898 2.6706 -1.6394 2.6006 0.1706 -1.6271 -0.9368 1.7906 -0.6394 -2.1394 -2.4118 -3.102 -3.1271 -2.4368 1.1352 0.3135 -1.3523 -4.6271 -3.9368 -5.7094 -5.7094 -7.3294 -7.3294 -8.1394 8 8 8 8 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 7 7 18 18 19 20 21 22 22 28 28 31 32 35 35 36 37 38 39 29 33 19 20 24 25 23 24 25 29 31 32 33 36 37 38 39 40 40 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 770 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 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 10 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07FB0000000000000000000000000000001800000003C78B1020000000000B1D000001E00100000000C3CE19A063DF693C81400A8023777740082882935222009D8A13E6CD88C26FAC4FD9B8639A8EED713C8E9E7B8C1200E00400000000000000080000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(3-benzyloxypropyl)-3-[4-[(1-cyclopentyl-4-piperidyl)oxy]phenyl]-1,2-dihydropyrido[2,3-d]pyrimidin-4-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[4-[(1-cyclopentyl-4-piperidinyl)oxy]phenyl]-2-(3-phenylmethoxypropyl)-1,2-dihydropyrido[2,3-d]pyrimidin-4-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[4-(1-cyclopentylpiperidin-4-yl)oxyphenyl]-2-(3-phenylmethoxypropyl)-1,2-dihydropyrido[2,3-d]pyrimidin-4-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[4-(1-cyclopentylpiperidin-4-yl)oxyphenyl]-2-(3-phenylmethoxypropyl)-1,2-dihydropyrido[2,3-d]pyrimidin-4-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[4-(1-cyclopentylpiperidin-4-yl)oxyphenyl]-2-(3-phenylmethoxypropyl)-1,2-dihydropyrido[2,3-d]pyrimidin-4-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(3-benzoxypropyl)-3-[4-[(1-cyclopentyl-4-piperidyl)oxy]phenyl]-1,2-dihydropyrido[2,3-d]pyrimidin-4-one InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C33H40N4O3/c38-33-30-12-6-20-34-32(30)35-31(13-7-23-39-24-25-8-2-1-3-9-25)37(33)27-14-16-28(17-15-27)40-29-18-21-36(22-19-29)26-10-4-5-11-26/h1-3,6,8-9,12,14-17,20,26,29,31H,4-5,7,10-11,13,18-19,21-24H2,(H,34,35) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 SRFPSQXKNAAKBE-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 540.31004115 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C33H40N4O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 540.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CCC(C1)N2CCC(CC2)OC3=CC=C(C=C3)N4C(NC5=C(C4=O)C=CC=N5)CCCOCC6=CC=CC=C6 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CCC(C1)N2CCC(CC2)OC3=CC=C(C=C3)N4C(NC5=C(C4=O)C=CC=N5)CCCOCC6=CC=CC=C6 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 66.9 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 540.31004115 40 1 0 1 0 0 0 0 1 -1