70696499 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 8 7 7 7 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 2 2 2 3 3 4 4 4 5 5 5 6 7 7 8 8 10 10 10 11 11 12 12 13 13 14 14 15 16 16 17 18 18 19 19 20 20 21 21 22 9 9 10 26 6 15 5 30 31 6 9 23 7 8 11 12 13 14 24 25 16 27 15 28 17 29 18 19 32 17 33 34 20 35 21 36 22 37 22 38 39 2 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 1 1 2 1 1 2 1 1 1 1 2 1 2 1 1 1 1 5 4 6 9 23 3 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 6.3981 5.5321 5.5321 3.8 4.666 4.666 3.8 3.8 5.5321 6.3981 2.9061 4.666 2.9061 6.3981 5.5321 2 2 7.2641 5.5321 7.2641 5.5321 6.3981 4.666 7.0087 6.6101 4.9951 2.9132 4.666 2.9132 3.8 3.2631 6.069 1.4643 1.4643 7.801 4.9951 7.801 4.9951 6.3981 0.9827 -0.5173 2.4827 0.4827 0.9827 1.9827 2.4827 3.4827 0.4827 -1.0173 1.948 3.9827 4.0173 -2.0173 3.4827 2.4618 3.5035 -2.5173 -2.5173 -3.5173 -3.5173 -4.0173 0.3627 -1.125 -0.4347 -0.8273 1.328 4.6027 4.6373 -0.1373 0.7927 3.7927 2.1498 3.8156 -2.2073 -2.2073 -3.8273 -3.8273 -4.6373 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 3 5 6 7 7 8 8 11 12 13 14 14 16 18 19 20 21 6 15 4 7 8 11 12 13 16 15 17 18 19 17 20 21 22 22 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 367 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 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 00000371E07B20000000000000000000000000000000000000003C6080000000000000B1F400001E00100000000C28C19E043C80D2C81000A8033577540082802031022008D8A1B864980860FAC0D591942008609600C8C8071888808E80000000001000000000000000200000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-amino-N-benzyl-2-(1-isoquinolyl)acetamide IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-amino-2-(1-isoquinolinyl)-N-(phenylmethyl)acetamide IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-amino-<I>N</I>-benzyl-2-isoquinolin-1-ylacetamide IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-amino-N-benzyl-2-isoquinolin-1-ylacetamide IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-azanyl-2-isoquinolin-1-yl-N-(phenylmethyl)ethanamide IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-amino-N-benzyl-2-(1-isoquinolyl)acetamide InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C18H17N3O/c19-16(18(22)21-12-13-6-2-1-3-7-13)17-15-9-5-4-8-14(15)10-11-20-17/h1-11,16H,12,19H2,(H,21,22) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 WVUCEWJMOCRUMH-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 291.137162174 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C18H17N3O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 291.3 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC=C(C=C1)CNC(=O)C(C2=NC=CC3=CC=CC=C32)N SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC=C(C=C1)CNC(=O)C(C2=NC=CC3=CC=CC=C32)N Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 68 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 291.137162174 22 1 0 1 0 0 0 0 1 -1