60330102 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 8 8 8 8 7 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 3 -1 9 1 1 2 3 4 5 5 5 6 6 6 7 7 8 8 8 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 17 17 17 19 19 20 20 22 22 23 23 24 24 25 25 26 26 27 28 28 29 29 30 30 31 31 31 18 21 9 9 10 11 13 16 19 48 16 21 18 22 49 32 12 14 33 15 34 35 17 36 37 16 38 39 40 41 42 18 43 44 45 46 47 20 23 21 24 25 28 26 50 27 51 29 31 27 52 53 30 54 32 55 32 56 57 58 59 2 2 1 2 1 1 1 1 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 1 1 1 1 1 2 1 2 2 1 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 1 1 1 10 5 12 14 33 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 7.2641 4.666 9.8622 8.1301 7.2641 4.666 5.5321 8.9962 8.9962 8.1301 7.2641 8.9962 6.3981 8.1301 8.1301 5.5321 9.8622 8.1301 3.8 3.8 4.666 8.9962 2.9061 2.9061 9.8622 2 2 8.1301 9.8622 8.1301 10.7282 8.9962 7.5932 7.0521 6.6535 9.3947 8.5976 5.9996 6.7966 7.5101 8.1301 8.7501 8.3422 8.7407 9.5522 10.3991 10.1722 4.666 9.5331 2.9132 2.9132 1.4643 1.4643 7.5932 10.3991 7.5932 10.4182 11.2651 11.0382 -0 -0.5 4.5 4.5 -3 -3.5 -2 0 4 -3.5 -2 -3 -3.5 -4.5 -1.5 -3 -3.5 -0.5 -3 -2 -1.5 1 -3.5347 -1.4653 1.5 -3.0208 -1.9792 1.5 2.5 2.5 1 3 -3.81 -1.4174 -2.1077 -2.525 -2.525 -3.975 -3.975 -4.5 -5.12 -4.5 -2.0826 -1.3923 -4.0369 -3.81 -2.9631 -4.12 -0.31 -4.1546 -0.8454 -3.3329 -1.6671 1.19 2.81 2.81 0.4631 0.69 1.5369 8 8 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 8 6 6 7 7 10 19 19 20 20 22 22 23 24 25 26 28 29 30 16 19 16 21 14 20 23 21 24 25 28 26 27 29 27 30 32 32 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 722 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 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07BB800000000000000000000000000000000000000306080000000000000814000001E00140000000C28C1980433C083D04000A902277277008200012502002988011864CA08603AC0DD91942188609400C8C9C71888008E00008040000200000001008000040000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 N-(2-methyl-4-nitro-phenyl)-3-[(4-oxo-1H-quinazolin-2-yl)methyl-sec-butyl-amino]propanamide IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 3-[butan-2-yl-[(4-oxo-1H-quinazolin-2-yl)methyl]amino]-N-(2-methyl-4-nitrophenyl)propanamide IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 3-[butan-2-yl-[(4-oxo-1<I>H</I>-quinazolin-2-yl)methyl]amino]-<I>N</I>-(2-methyl-4-nitrophenyl)propanamide IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 3-[butan-2-yl-[(4-oxo-1H-quinazolin-2-yl)methyl]amino]-N-(2-methyl-4-nitrophenyl)propanamide IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 3-[butan-2-yl-[(4-oxidanylidene-1H-quinazolin-2-yl)methyl]amino]-N-(2-methyl-4-nitro-phenyl)propanamide IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 3-[(4-keto-1H-quinazolin-2-yl)methyl-sec-butyl-amino]-N-(2-methyl-4-nitro-phenyl)propionamide InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C23H27N5O4/c1-4-16(3)27(14-21-24-20-8-6-5-7-18(20)23(30)26-21)12-11-22(29)25-19-10-9-17(28(31)32)13-15(19)2/h5-10,13,16H,4,11-12,14H2,1-3H3,(H,25,29)(H,24,26,30) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 NZZUZFFPBMXLCQ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 437.20630436 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C23H27N5O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 437.5 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCC(C)N(CCC(=O)NC1=C(C=C(C=C1)[N+](=O)[O-])C)CC2=NC(=O)C3=CC=CC=C3N2 SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCC(C)N(CCC(=O)NC1=C(C=C(C=C1)[N+](=O)[O-])C)CC2=NC(=O)C3=CC=CC=C3N2 Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 120 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 437.20630436 32 1 0 1 0 0 0 0 1 -1