5461521 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 8 8 8 7 7 7 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 2 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 17 19 20 20 21 10 11 14 18 7 8 9 12 13 34 19 21 10 22 23 11 24 25 12 26 27 28 29 30 31 32 33 14 16 15 17 19 18 35 18 20 37 21 36 38 1 1 2 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 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 2 8.0622 8.0622 3.732 6.3301 10.7282 2.866 3.732 4.5981 2 2.866 5.4641 7.1962 8.0622 8.9282 7.1962 8.9282 8.0622 9.8222 9.8222 10.7282 2.4675 3.2646 4.3426 3.9441 4.1996 4.9966 1.3894 1.788 3.2646 2.4675 5.8626 5.0656 6.3301 6.6592 9.815 9.815 11.2639 0.5 -2 2 -0.5 -1 -0.5208 -1 0.5 -1 -0.5 1 -0.5 -0.5 -1 -0.5 0.5 0.5 1 -1.0347 1.0347 0.5208 -1.475 -1.475 0.3923 1.0826 -1.475 -1.475 -0.3923 -1.0826 1.475 1.475 -0.0251 -0.0251 -1.62 0.81 1.6546 -1.6546 0.8329 8 8 8 8 8 8 6 6 15 15 17 20 19 21 17 19 20 21 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 443 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07330000000000000000000000000000000000000002C5880000000000000818000001E00100000000C0CE19A063C8093C81400A802B477440082802035022008D8A1B864D80A607AC094B1972188609000D8C9C71D01000E80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 7-(2-morpholinoethylamino)isoquinoline-5,8-dione IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 7-[2-(4-morpholinyl)ethylamino]isoquinoline-5,8-dione IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 7-(2-morpholin-4-ylethylamino)isoquinoline-5,8-dione IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 7-(2-morpholin-4-ylethylamino)isoquinoline-5,8-dione IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 7-(2-morpholin-4-ylethylamino)isoquinoline-5,8-dione IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 7-(2-morpholinoethylamino)isoquinoline-5,8-quinone InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C15H17N3O3/c19-14-9-13(15(20)12-10-16-2-1-11(12)14)17-3-4-18-5-7-21-8-6-18/h1-2,9-10,17H,3-8H2 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 IFCHWWWWIQRULP-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 0.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 287.12699141 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C15H17N3O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 287.31 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C1COCCN1CCNC2=CC(=O)C3=C(C2=O)C=NC=C3 SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C1COCCN1CCNC2=CC(=O)C3=C(C2=O)C=NC=C3 Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 71.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 287.12699141 21 0 0 0 0 0 0 0 1 -1