4598984 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 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 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 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 10 11 11 12 12 13 13 14 14 15 16 17 18 18 19 19 20 20 21 21 22 23 23 24 24 25 25 26 27 27 28 28 29 29 30 30 31 31 31 32 33 34 35 35 35 5 7 10 10 17 16 17 22 26 6 36 37 8 38 39 9 40 41 9 11 12 13 14 42 15 43 16 44 15 45 46 18 19 20 22 24 25 21 47 23 26 48 27 28 29 49 30 50 51 32 52 33 53 34 54 34 55 32 33 35 56 57 58 59 60 61 1 1 1 2 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 2 1 2 1 1 1 1 1 2 2 1 2 1 1 1 1 2 1 1 1 2 1 1 1 1 2 1 2 1 1 1 2 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 5.5321 6.3981 8.1301 9.8622 5.5321 4.666 4.666 3.8 3.8 6.3981 2.9061 2.9061 7.2641 2 2 8.1301 7.2641 8.9962 7.2641 9.8622 10.7282 8.9962 11.5942 6.3981 8.1301 10.7282 12.4603 11.5942 6.3981 8.1301 13.3263 13.3263 12.4603 7.2641 14.1923 6.1426 5.7441 5.0646 4.2675 4.2675 5.0646 2.9132 2.9132 7.2641 1.4643 1.4643 9.8622 8.4592 5.8612 8.6671 11.2651 12.4603 11.0573 5.8612 8.6671 13.8632 12.4603 7.2641 13.8823 14.7292 14.5023 1.7327 0.2327 0.2327 3.2327 2.7327 3.2327 1.2327 2.7327 1.7327 1.2327 3.2673 1.198 1.7327 2.7535 1.7118 1.2327 -0.2673 1.7327 -1.2673 1.2327 1.7327 2.7327 1.2327 -1.7673 -1.7673 2.7327 1.7327 0.2327 -2.7673 -2.7673 0.2327 1.2327 -0.2673 -3.2673 -0.2673 2.625 3.3153 3.7076 3.7076 0.7577 0.7577 3.8873 0.578 2.3527 3.0656 1.3998 0.6127 3.0427 -1.4573 -1.4573 3.0427 2.3527 -0.0773 -3.0773 -3.0773 1.5427 -0.8873 -3.8873 -0.8043 -0.5773 0.2696 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 3 3 4 4 8 8 9 10 11 12 13 14 18 18 19 19 20 21 23 23 24 25 27 28 29 30 31 31 10 17 16 17 22 26 9 11 12 13 14 15 16 15 20 22 24 25 21 26 27 28 29 30 32 33 34 34 32 33 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 654 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07B80000000000000000000000000000000000000003C78F1020000000000B1F400001C00000000000C08C11F043FB097081000A003366764008280293102A009D8203864988828E2C0D9D1842408688002C8C8271080C00EC0000000001000008000000000200000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[2-phenyl-6-[5-(p-tolyl)-3-pyridyl]pyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[6-[5-(4-methylphenyl)-3-pyridinyl]-2-phenyl-4-pyrimidinyl]-3,4-dihydro-1H-isoquinoline IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[6-[5-(4-methylphenyl)pyridin-3-yl]-2-phenylpyrimidin-4-yl]-3,4-dihydro-1<I>H</I>-isoquinoline IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[6-[5-(4-methylphenyl)pyridin-3-yl]-2-phenylpyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[6-[5-(4-methylphenyl)pyridin-3-yl]-2-phenyl-pyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[2-phenyl-6-[5-(p-tolyl)-3-pyridyl]pyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C31H26N4/c1-22-11-13-24(14-12-22)27-17-28(20-32-19-27)29-18-30(34-31(33-29)25-8-3-2-4-9-25)35-16-15-23-7-5-6-10-26(23)21-35/h2-14,17-20H,15-16,21H2,1H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 VWLRXJRKEHJRQX-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 6.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 454.21574685 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C31H26N4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 454.6 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=CC=C(C=C1)C2=CC(=CN=C2)C3=CC(=NC(=N3)C4=CC=CC=C4)N5CCC6=CC=CC=C6C5 SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=CC=C(C=C1)C2=CC(=CN=C2)C3=CC(=NC(=N3)C4=CC=CC=C4)N5CCC6=CC=CC=C6C5 Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 41.9 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 454.21574685 35 0 0 0 0 0 0 0 1 -1