68738892 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 47 48 49 50 51 52 53 54 55 56 57 58 59 60 8 8 8 7 7 7 7 6 6 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 1 1 1 1 1 1 1 1 1 2 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 21 22 22 23 24 24 24 26 26 26 27 27 27 28 28 28 29 29 30 30 30 13 25 29 30 8 9 12 10 11 13 12 20 25 27 53 10 31 32 11 33 34 35 36 37 38 15 14 16 17 18 39 21 24 23 40 19 41 20 25 42 22 43 23 26 44 45 46 47 50 51 52 28 48 49 29 54 55 56 57 58 59 60 2 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 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 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 47 48 49 50 51 52 53 54 55 56 57 58 59 60 6.3301 4.5981 8.0622 5.4641 5.4641 4.5981 6.3301 4.5981 6.3301 4.5981 6.3301 5.4641 5.4641 4.5981 6.3301 3.732 4.5981 6.3301 5.4641 4.5981 2.866 2.866 3.732 3.732 5.4641 2 6.3301 7.1962 7.1962 8.0622 4.386 3.9875 6.9407 6.5422 3.9875 4.386 6.5422 6.9407 6.8671 5.135 6.8671 4.0611 2.3291 3.732 4.352 3.732 3.112 6.1181 5.7196 1.69 1.4631 2.31 6.8671 7.4082 7.8067 6.9841 6.5856 8.6822 8.0622 7.4422 -5.25 2.75 5.75 -1.75 -3.75 -0.25 2.75 -2.25 -2.25 -3.25 -3.25 -0.75 -4.75 -5.25 -0.25 -4.75 -6.25 0.75 1.25 0.75 -5.25 -6.25 -6.75 -3.75 2.25 -6.75 3.75 4.25 5.25 6.75 -1.6674 -2.3577 -2.3577 -1.6674 -3.1423 -3.8326 -3.8326 -3.1423 -0.56 -6.56 1.06 1.06 -4.94 -7.37 -3.75 -3.13 -3.75 4.3326 3.6423 -6.2131 -7.06 -7.2869 2.44 3.6674 4.3577 5.8326 5.1423 6.75 7.37 6.75 8 8 8 8 8 8 8 8 8 8 8 8 6 6 12 14 14 15 16 17 18 19 21 22 12 20 15 16 17 18 21 23 19 20 22 23 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 565 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 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 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07BB0000000000000000000000000000000000000003C588000000000000001C000001E00100000000C00E19A063FB093C81400A8023377740082802935022009D8A13864D88860FAC0DD919421886A9602C8C9E71889C08EC0000200001000008000040000200000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 6-[4-(2,4-dimethylbenzoyl)piperazin-1-yl]-N-(3-methoxypropyl)pyridine-3-carboxamide IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 6-[4-[(2,4-dimethylphenyl)-oxomethyl]-1-piperazinyl]-N-(3-methoxypropyl)-3-pyridinecarboxamide IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 6-[4-(2,4-dimethylbenzoyl)piperazin-1-yl]-<I>N</I>-(3-methoxypropyl)pyridine-3-carboxamide IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 6-[4-(2,4-dimethylbenzoyl)piperazin-1-yl]-N-(3-methoxypropyl)pyridine-3-carboxamide IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 6-[4-(2,4-dimethylphenyl)carbonylpiperazin-1-yl]-N-(3-methoxypropyl)pyridine-3-carboxamide IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 6-[4-(2,4-dimethylbenzoyl)piperazino]-N-(3-methoxypropyl)nicotinamide InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C23H30N4O3/c1-17-5-7-20(18(2)15-17)23(29)27-12-10-26(11-13-27)21-8-6-19(16-25-21)22(28)24-9-4-14-30-3/h5-8,15-16H,4,9-14H2,1-3H3,(H,24,28) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 RFVTYKBEQJPESR-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 410.23179083 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C23H30N4O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 410.5 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=CC(=C(C=C1)C(=O)N2CCN(CC2)C3=NC=C(C=C3)C(=O)NCCCOC)C SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=CC(=C(C=C1)C(=O)N2CCN(CC2)C3=NC=C(C=C3)C(=O)NCCCOC)C Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 74.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 410.23179083 30 0 0 0 0 0 0 0 1 -1