1345 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 17 8 7 7 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 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 9 10 10 10 11 11 11 12 12 12 13 13 14 15 16 16 17 17 18 18 19 19 20 21 22 22 23 23 24 24 25 21 8 5 8 10 9 14 6 7 26 11 27 28 29 30 31 9 15 32 33 34 35 36 37 13 14 17 15 18 16 38 21 22 19 39 20 40 20 41 42 23 24 43 25 44 25 45 46 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 1 2 1 1 2 1 1 1 1 2 1 1 5 3 6 7 26 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 40 41 42 43 44 45 46 6.3981 7.2641 6.3981 5.5321 7.2641 7.2641 8.1301 6.3981 5.5321 5.5321 8.1301 3.8 3.8 4.666 4.666 4.666 2.9061 2.9061 2 2 5.5321 3.8 5.5321 3.8 4.666 6.7272 7.0521 6.6535 7.8201 8.6671 8.4401 5.8421 4.9951 5.2221 8.4401 8.6671 7.8201 4.666 2.9132 2.9132 1.4643 1.4643 3.2631 6.069 3.2631 4.666 -2 0.5 2 -0.5 2.5 3.5 2 1 0.5 2.5 4 -0.5 0.5 -1 1 -2 -1.0347 1.0347 -0.5208 0.5208 -2.5 -2.5 -3.5 -3.5 -4 2.81 4.0826 3.3923 1.4631 1.69 2.5369 3.0369 2.81 1.9631 3.4631 4.31 4.5369 1.62 -1.6546 1.6546 -0.8329 0.8329 -2.19 -3.81 -3.81 -4.62 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 4 4 5 9 12 12 12 13 13 16 16 17 18 19 21 22 23 24 9 14 7 15 13 14 17 15 18 21 22 19 20 20 23 24 25 25 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 457 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B20000400000000000000000000000000000000003C6080000000000000B1F400001E02000000000C2AC19E243280D3081000A80325725400828020270720089821B866D80860F2C197B1942108608600C8C9871888C08E80000000001100000000000000220000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(2-chlorophenyl)-N-methyl-N-sec-butyl-isoquinoline-3-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-butan-2-yl-1-(2-chlorophenyl)-N-methyl-3-isoquinolinecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>N</I>-butan-2-yl-1-(2-chlorophenyl)-<I>N</I>-methylisoquinoline-3-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-butan-2-yl-1-(2-chlorophenyl)-N-methylisoquinoline-3-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-butan-2-yl-1-(2-chlorophenyl)-N-methyl-isoquinoline-3-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(2-chlorophenyl)-N-methyl-N-sec-butyl-isoquinoline-3-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C21H21ClN2O/c1-4-14(2)24(3)21(25)19-13-15-9-5-6-10-16(15)20(23-19)17-11-7-8-12-18(17)22/h5-14H,4H2,1-3H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 RAVIZVQZGXBOQO-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 5.5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 352.1342410 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C21H21ClN2O Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 352.9 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCC(C)N(C)C(=O)C1=CC2=CC=CC=C2C(=N1)C3=CC=CC=C3Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCC(C)N(C)C(=O)C1=CC2=CC=CC=C2C(=N1)C3=CC=CC=C3Cl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 33.2 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 352.1342410 25 1 0 1 0 0 0 0 1 -1