24879251 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 53 8 7 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 1 125 1 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 14 15 15 15 16 17 17 18 19 20 21 19 13 7 8 9 10 13 36 14 16 20 21 10 22 23 11 24 25 12 26 27 28 29 30 31 32 33 34 35 14 17 16 18 20 19 18 37 38 21 39 40 1 2 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 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 10.6766 7.1962 3.732 6.3301 8.9282 11.5942 4.5981 2.866 3.732 5.4641 2 2.866 7.1962 8.0622 9.7942 9.7942 8.0622 8.9282 10.6882 10.6882 11.5942 4.9966 4.1996 3.2646 2.4675 3.9441 4.3426 5.0656 5.8626 1.69 1.4631 2.31 2.556 2.3291 3.176 6.3301 7.5252 8.9282 10.681 12.13 -1.3019 -1.2673 -0.2673 0.2327 -0.2673 1.2535 0.2327 0.2327 -1.2673 -0.2673 -0.2673 -1.7673 -0.2673 0.2327 1.2327 0.2327 1.2327 1.7327 -0.302 1.7673 0.2119 0.7076 0.7076 0.7076 0.7076 -1.8499 -1.1597 -0.7423 -0.7423 0.2696 -0.5773 -0.8043 -1.2304 -2.0773 -2.3043 0.8527 1.5427 2.3527 2.3873 -0.1002 8 8 8 8 8 8 8 8 8 8 8 5 5 6 6 14 15 15 15 16 17 19 14 16 20 21 17 16 18 20 19 18 21 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 338 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 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 00000371E073A0000002000000000000000000000000000000002C5800000000000000B1F800001E00300000000C08C39E043EC0F3C81000A8033577540082802037022008D8A1B864D80860F2C0D5F1942508609600C8C9871888808E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[2-(diethylamino)ethyl]-8-(125I)iodanyl-1,6-naphthyridine-2-carboxamide IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[2-(diethylamino)ethyl]-8-(125I)iodanyl-1,6-naphthyridine-2-carboxamide IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 <I>N</I>-[2-(diethylamino)ethyl]-8-(<SUP>125</SUP>I)iodanyl-1,6-naphthyridine-2-carboxamide IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[2-(diethylamino)ethyl]-8-(125I)iodanyl-1,6-naphthyridine-2-carboxamide IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[2-(diethylamino)ethyl]-8-(125I)iodanyl-1,6-naphthyridine-2-carboxamide IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[2-(diethylamino)ethyl]-8-(125I)iodanyl-1,6-naphthyridine-2-carboxamide InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C15H19IN4O/c1-3-20(4-2)8-7-18-15(21)13-6-5-11-9-17-10-12(16)14(11)19-13/h5-6,9-10H,3-4,7-8H2,1-2H3,(H,18,21)/i16-2 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 BJKQGBVMTWWCOA-RFLHHMENSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 396.06052 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C15H19IN4O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 396.24 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCN(CC)CCNC(=O)C1=NC2=C(C=NC=C2C=C1)I SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCN(CC)CCNC(=O)C1=NC2=C(C=NC=C2C=C1)[125I] Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 58.1 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 396.06052 21 0 0 0 0 0 0 1 1 -1