43072701 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 61 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 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 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 16 17 17 19 19 20 21 21 21 22 22 22 23 24 25 25 26 27 27 27 28 28 29 29 30 30 31 18 24 7 8 12 14 18 22 16 23 24 23 26 9 32 33 10 34 35 11 36 37 11 38 39 40 41 13 15 14 17 42 43 19 44 18 21 45 20 46 20 47 48 49 50 51 52 53 54 27 25 26 28 29 55 56 57 30 58 31 59 31 60 61 2 2 1 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 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 2 1 1 16 5 18 21 45 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 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 7.2641 4.666 10.7282 8.1301 5.5321 4.666 11.5942 9.8622 11.5942 9.8622 10.7282 10.7282 9.8622 8.9962 11.5942 6.3981 9.8622 7.2641 11.5942 10.7282 6.3981 8.1301 5.5321 4.666 3.8 3.8 6.3981 2.9061 2.9061 2 2 11.8063 12.2048 9.2516 9.6501 12.2048 11.8063 9.6501 9.2516 11.1267 10.3297 9.3947 8.5976 12.1312 5.8612 9.3252 12.1312 10.7282 5.7781 6.3981 7.0181 7.5101 8.1301 8.7501 6.7081 6.935 6.0881 2.9132 2.9132 1.4643 1.4643 0.5 -2 0.5 -1 -0.5 1 1 1 2 2 2.5 -0.5 -1 -0.5 -1 -1 -2 -0.5 -2 -2.5 -2 -2 0.5 -1 -0.5 0.5 1 -1.0347 1.0347 -0.5208 0.5208 0.4174 1.1077 1.1077 0.4174 1.8923 2.5826 2.5826 1.8923 2.975 2.975 -0.0251 -0.0251 -0.69 -1.31 -2.31 -2.31 -3.12 -2 -2.62 -2 -2 -2.62 -2 0.4631 1.31 1.5369 -1.6546 1.6546 -0.8329 0.8329 8 8 8 8 8 8 8 8 3 8 8 8 8 8 8 8 8 8 5 5 6 6 12 12 13 15 16 17 19 24 25 25 26 28 29 30 23 24 23 26 13 15 17 19 21 20 20 25 26 28 29 30 31 31 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 687 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 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07BB0000000000000000000000000000000000000003C6081000000000000814000001E00000000000C28C1980433C083000000A802277274008200012502000988019864C808603AC0DDB1942188608600C8C9C71888008E00000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 N-methyl-2-(2-methyl-4-oxo-quinazolin-3-yl)-N-[[2-(1-piperidyl)phenyl]methyl]propanamide IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 N-methyl-2-(2-methyl-4-oxo-3-quinazolinyl)-N-[[2-(1-piperidinyl)phenyl]methyl]propanamide IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 <I>N</I>-methyl-2-(2-methyl-4-oxoquinazolin-3-yl)-<I>N</I>-[(2-piperidin-1-ylphenyl)methyl]propanamide IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 N-methyl-2-(2-methyl-4-oxoquinazolin-3-yl)-N-[(2-piperidin-1-ylphenyl)methyl]propanamide IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 N-methyl-2-(2-methyl-4-oxidanylidene-quinazolin-3-yl)-N-[(2-piperidin-1-ylphenyl)methyl]propanamide IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(4-keto-2-methyl-quinazolin-3-yl)-N-methyl-N-(2-piperidinobenzyl)propionamide InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C25H30N4O2/c1-18(29-19(2)26-22-13-7-6-12-21(22)25(29)31)24(30)27(3)17-20-11-5-8-14-23(20)28-15-9-4-10-16-28/h5-8,11-14,18H,4,9-10,15-17H2,1-3H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 SWXBQHATKZVBPL-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 418.23687621 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C25H30N4O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 418.5 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=NC2=CC=CC=C2C(=O)N1C(C)C(=O)N(C)CC3=CC=CC=C3N4CCCCC4 SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=NC2=CC=CC=C2C(=O)N1C(C)C(=O)N(C)CC3=CC=CC=C3N4CCCCC4 Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 56.2 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 418.23687621 31 1 0 1 0 0 0 0 1 -1