66904630 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 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 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 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 13 13 13 14 14 14 15 15 15 16 17 17 18 18 19 19 20 20 21 21 22 22 24 25 25 26 27 27 28 28 29 29 30 17 18 7 8 16 10 13 14 19 23 53 16 23 23 24 9 31 32 11 33 34 12 35 36 15 37 38 12 21 22 17 39 40 18 41 42 19 43 44 20 45 46 47 48 49 50 24 27 25 51 26 52 28 26 54 55 29 56 30 57 30 58 59 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 2 1 1 1 1 1 1 2 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 9.8622 4.666 8.1301 6.3981 5.5321 4.666 3.8 5.5321 3.8 7.2641 5.5321 4.666 8.1301 8.9962 7.2641 4.666 8.9962 9.8622 6.3981 3.8 6.4421 4.65 5.5321 3.8 6.4501 5.548 2.9061 2.9061 2 2 3.588 3.1894 6.1426 5.7441 3.1894 3.588 7.0521 6.6535 7.9181 7.5196 8.5976 9.3947 7.4762 7.8747 9.3947 8.5976 10.0742 10.4728 6.186 5.7875 6.9754 4.1095 6.935 6.9882 5.5456 2.9132 2.9132 1.4643 1.4643 5.0346 -1.9654 4.0346 1.0346 -0.4654 1.0346 -2.4654 -2.4654 -3.4654 3.5346 -3.4654 -3.9654 5.0346 3.5346 2.5346 -0.9654 5.5346 4.0346 2.0346 -0.4654 -3.9722 -5.0069 0.5346 0.5346 -5.0138 -5.5346 -1 1.0693 -0.4862 0.5554 -1.8828 -2.573 -2.573 -1.8828 -3.3577 -4.048 4.1172 3.427 5.6172 4.927 3.0597 3.0597 1.952 2.6423 6.0096 6.0096 3.452 4.1423 2.6172 1.927 -3.656 -5.3106 0.7246 -5.3217 -6.1546 -1.62 1.6892 -0.7983 0.8675 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 5 5 6 6 11 11 12 16 20 20 21 22 24 25 27 28 29 16 23 23 24 12 21 22 20 24 27 25 26 28 26 29 30 30 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 528 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 6 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07BA0000000000000000000000000000000000000003C78B1020000000000B1F400001E00100000000C08E19E0631F0F7C81400A003266264008280292102A00998A03864988A28A2C0D9D1872408689002D8C8271080800E80000000001200000000000000240000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 4-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-morpholinopropyl)quinazolin-2-amine IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 4-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[3-(4-morpholinyl)propyl]-2-quinazolinamine IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 4-(3,4-dihydro-1<I>H</I>-isoquinolin-2-yl)-<I>N</I>-(3-morpholin-4-ylpropyl)quinazolin-2-amine IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 4-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-morpholin-4-ylpropyl)quinazolin-2-amine IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 4-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-morpholin-4-ylpropyl)quinazolin-2-amine IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 [4-(3,4-dihydro-1H-isoquinolin-2-yl)quinazolin-2-yl]-(3-morpholinopropyl)amine InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C24H29N5O/c1-2-7-20-18-29(13-10-19(20)6-1)23-21-8-3-4-9-22(21)26-24(27-23)25-11-5-12-28-14-16-30-17-15-28/h1-4,6-9H,5,10-18H2,(H,25,26,27) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 JSSRDMAWAMGZLC-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 403.23721057 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C24H29N5O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 403.5 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C1CN(CC2=CC=CC=C21)C3=NC(=NC4=CC=CC=C43)NCCCN5CCOCC5 SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C1CN(CC2=CC=CC=C21)C3=NC(=NC4=CC=CC=C43)NCCCN5CCOCC5 Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 53.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 403.23721057 30 0 0 0 0 0 0 0 1 -1