69518948 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 17 8 8 8 8 8 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 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 2 3 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 15 15 16 16 16 17 17 18 18 19 20 20 21 21 22 22 23 24 24 26 27 27 28 29 30 30 31 32 32 33 34 34 36 37 37 37 38 38 39 39 39 40 40 40 26 19 23 35 37 33 39 38 40 12 13 16 14 15 17 25 29 56 29 36 31 36 14 41 42 15 43 44 45 46 47 48 18 49 50 19 20 21 22 24 23 51 26 52 27 53 25 25 54 28 28 55 57 30 31 32 34 33 58 35 35 59 60 38 61 62 63 64 65 66 67 68 69 70 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 1 1 2 2 1 1 2 1 1 1 1 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 65 66 67 68 69 70 11.4672 10.6764 7.1894 3.732 3.732 2.866 12.3736 10.6532 7.2125 8.1301 7.2241 12.3852 11.5019 11.525 10.6417 13.2338 9.7931 13.2222 9.8046 8.9213 12.3505 14.0824 8.0611 8.9444 8.0727 12.3389 14.0709 13.1991 7.2241 6.3301 6.3301 5.4641 4.5981 5.4641 4.5981 8.1301 3.732 2.866 3.732 2 12.9945 12.604 11.0979 11.8949 11.929 11.132 10.0324 10.4229 13.8431 13.4526 8.9141 11.8172 14.6229 8.9516 14.6042 6.672 13.1919 5.4641 5.4641 8.6659 4.3426 3.9441 2.2554 2.654 3.112 3.732 4.352 2.31 1.4631 1.69 -6.2821 0.2275 -1.7323 3.3021 1.3021 5.8021 -2.7924 -1.7724 0.2675 1.7813 3.3368 -1.7924 -3.2823 -1.2824 -2.7723 -3.3023 -1.2624 -4.3023 -0.2625 -1.7524 -4.7922 -4.8122 -1.2424 0.2475 -0.2424 -5.7922 -5.8122 -6.3021 1.2675 1.8021 2.8021 1.3021 1.8021 3.3021 2.8021 2.8229 4.3021 4.8021 0.3021 6.3021 -1.9071 -1.2123 -3.7526 -3.7618 -0.8121 -0.8029 -2.6576 -3.3524 -3.417 -2.7222 -2.3723 -4.476 -4.5085 0.8675 -6.1284 -0.0362 -6.9221 0.6821 3.9221 3.135 4.1945 4.8847 4.9098 4.2195 0.3021 -0.3179 0.3021 6.8391 6.6121 5.7652 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 11 11 18 18 21 22 26 27 29 30 30 31 32 33 34 29 36 31 36 21 22 26 27 28 28 30 31 32 34 33 35 35 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 955 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 10 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 10 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07BB8000400000000000000000000000000000000003C7881020000000000B1F400001E02100000000C0EE19E2637F6F7C81400A803A67364008288293127A009D820BEEED88D6EA2C5FBFB963C2AEEC01BCAE9E7B0D0130E20400122000240004080024400048000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-5-[[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]amino]-1,4-benzoquinone IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[4-[(3-chlorophenyl)methyl]-1-piperazinyl]-5-[[6-methoxy-7-(2-methoxyethoxy)-4-quinazolinyl]amino]cyclohexa-2,5-diene-1,4-dione IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-5-[[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]amino]cyclohexa-2,5-diene-1,4-dione IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-5-[[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]amino]cyclohexa-2,5-diene-1,4-dione IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-5-[[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]amino]cyclohexa-2,5-diene-1,4-dione IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[4-(3-chlorobenzyl)piperazino]-5-[[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]amino]-p-benzoquinone InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C29H30ClN5O5/c1-38-10-11-40-28-15-22-21(13-27(28)39-2)29(32-18-31-22)33-23-14-26(37)24(16-25(23)36)35-8-6-34(7-9-35)17-19-4-3-5-20(30)12-19/h3-5,12-16,18H,6-11,17H2,1-2H3,(H,31,32,33) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 LZHRVOXGOBKULU-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 563.1935468 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C29H30ClN5O5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 564.0 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 COCCOC1=C(C=C2C(=C1)N=CN=C2NC3=CC(=O)C(=CC3=O)N4CCN(CC4)CC5=CC(=CC=C5)Cl)OC SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 COCCOC1=C(C=C2C(=C1)N=CN=C2NC3=CC(=O)C(=CC3=O)N4CCN(CC4)CC5=CC(=CC=C5)Cl)OC Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 106 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 563.1935468 40 0 0 0 0 0 0 0 1 -1