4011 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 7 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 2 2 2 2 3 3 3 3 4 4 4 5 5 6 6 7 7 8 8 8 9 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 21 21 21 16 21 41 4 6 7 8 5 9 10 22 5 23 24 25 26 9 12 10 13 11 27 28 14 15 16 29 30 17 31 18 32 19 33 20 34 35 36 19 37 20 38 39 40 42 43 44 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 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 41 42 43 44 6.3099 5.4133 5.6721 4.4355 5.3015 6.8122 4.0406 5.1545 7.0711 3.6986 5.8616 7.5373 3.3834 8.0729 2.6757 5.6028 8.5455 2.3563 8.8151 2 6.0511 6.1278 4.1308 3.8926 5.8832 5.0383 4.5926 4.7989 6.4235 6.2172 7.37 3.6022 8.2264 2.4704 5.0409 5.2472 8.9822 1.9596 9.4134 1.3898 6.9088 5.4522 5.8906 6.6499 -2.3474 0.9987 1.9646 2.8133 3.3133 0.4899 0.4067 0.0328 1.4558 1.3464 -0.6743 -0.2579 -0.4015 1.7409 1.5431 -1.6402 0.0039 -0.2285 1.01 0.7503 -3.3133 2.385 3.3532 2.5138 3.5278 3.8746 0.2948 -0.4751 -0.9363 -0.1664 -0.8549 -0.9816 2.3416 2.1281 -1.3782 -2.1481 -0.4362 -0.705 1.1728 0.8603 -2.1869 -3.1528 -3.9122 -3.4738 8 8 8 8 8 8 8 8 8 8 8 8 6 6 7 7 9 10 12 13 14 15 17 18 9 12 10 13 14 15 17 18 19 20 19 20 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 339 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 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 00000371E07A00000000000000000000000000000000000000003060C1830000000000C14000001C00100000000F00C11804320082C000008002204200000200002000000888800800880820228091108420002090000888071080C00F80000000001000008000040000200000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-methyl-3-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)propan-1-amine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-methyl-3-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)-1-propanamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>N</I>-methyl-3-(1-tetracyclo[6.6.2.0<SUP>2,7</SUP>.0<SUP>9,14</SUP>]hexadeca-2,4,6,9,11,13-hexaenyl)propan-1-amine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-methyl-3-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)propan-1-amine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-methyl-3-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)propan-1-amine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl-[3-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)propyl]amine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C20H23N/c1-21-14-6-12-20-13-11-15(16-7-2-4-9-18(16)20)17-8-3-5-10-19(17)20/h2-5,7-10,15,21H,6,11-14H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 QSLMDECMDJKHMQ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.6 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 277.183049738 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C20H23N Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 277.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CNCCCC12CCC(C3=CC=CC=C31)C4=CC=CC=C24 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CNCCCC12CCC(C3=CC=CC=C31)C4=CC=CC=C24 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 12 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 277.183049738 21 0 0 0 0 0 0 0 1 -1