3-(4-aminophenyl)-1,3,5,5-tetramethylpyrrolidin-2-one;3-(4-bromophenyl)-5,5-dimethylpyrrolidin-2-one;3-(4-bromophenyl)-1,3,5,5-tetramethylpyrrolidin-2-one;4-chloro-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[4-(1,3,5,5-tetramethyl-2-oxopyrrolidin-3-yl)phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;ethyl 5-amino-3-(4-bromophenyl)-5-methyl-2-oxohexanoate;ethyl 2-(4-bromophenyl)acetate;ethyl 3-(4-bromophenyl)-5-methyl-5-nitro-2-oxohexanoate;ethyl 2-(4-bromophenyl)prop-2-enoate;formaldehyde;2-nitropropane

C152H173Br6ClF4N14O25 — CID 160555065

About 3-(4-aminophenyl)-1,3,5,5-tetramethylpyrrolidin-2-one;3-(4-bromophenyl)-5,5-dimethylpyrrolidin-2-one;3-(4-bromophenyl)-1,3,5,5-tetramethylpyrrolidin-2-one;4-chloro-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[4-(1,3,5,5-tetramethyl-2-oxopyrrolidin-3-yl)phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;ethyl 5-amino-3-(4-bromophenyl)-5-methyl-2-oxohexanoate;ethyl 2-(4-bromophenyl)acetate;ethyl 3-(4-bromophenyl)-5-methyl-5-nitro-2-oxohexanoate;ethyl 2-(4-bromophenyl)prop-2-enoate;formaldehyde;2-nitropropane

3-(4-aminophenyl)-1,3,5,5-tetramethylpyrrolidin-2-one;3-(4-bromophenyl)-5,5-dimethylpyrrolidin-2-one;3-(4-bromophenyl)-1,3,5,5-tetramethylpyrrolidin-2-one;4-chloro-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[4-(1,3,5,5-tetramethyl-2-oxopyrrolidin-3-yl)phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;ethyl 5-amino-3-(4-bromophenyl)-5-methyl-2-oxohexanoate;ethyl 2-(4-bromophenyl)acetate;ethyl 3-(4-bromophenyl)-5-methyl-5-nitro-2-oxohexanoate;ethyl 2-(4-bromophenyl)prop-2-enoate;formaldehyde;2-nitropropane (PubChem CID 160555065) has the molecular formula C152H173Br6ClF4N14O25 and a molecular weight of 3187.00 g/mol. Its IUPAC name is 3-(4-aminophenyl)-1,3,5,5-tetramethylpyrrolidin-2-one;3-(4-bromophenyl)-5,5-dimethylpyrrolidin-2-one;3-(4-bromophenyl)-1,3,5,5-tetramethylpyrrolidin-2-one;4-chloro-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[4-(1,3,5,5-tetramethyl-2-oxopyrrolidin-3-yl)phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;ethyl 5-amino-3-(4-bromophenyl)-5-methyl-2-oxohexanoate;ethyl 2-(4-bromophenyl)acetate;ethyl 3-(4-bromophenyl)-5-methyl-5-nitro-2-oxohexanoate;ethyl 2-(4-bromophenyl)prop-2-enoate;formaldehyde;2-nitropropane.

Molecular Properties

• Compound Name: 3-(4-aminophenyl)-1,3,5,5-tetramethylpyrrolidin-2-one;3-(4-bromophenyl)-5,5-dimethylpyrrolidin-2-one;3-(4-bromophenyl)-1,3,5,5-tetramethylpyrrolidin-2-one;4-chloro-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[4-(1,3,5,5-tetramethyl-2-oxopyrrolidin-3-yl)phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;ethyl 5-amino-3-(4-bromophenyl)-5-methyl-2-oxohexanoate;ethyl 2-(4-bromophenyl)acetate;ethyl 3-(4-bromophenyl)-5-methyl-5-nitro-2-oxohexanoate;ethyl 2-(4-bromophenyl)prop-2-enoate;formaldehyde;2-nitropropane
• PubChem CID: 160555065
• Molecular Formula: C152H173Br6ClF4N14O25
• Molecular Weight: 3187.00 g/mol
• Exact Mass: 3178.74
• IUPAC Name: 3-(4-aminophenyl)-1,3,5,5-tetramethylpyrrolidin-2-one;3-(4-bromophenyl)-5,5-dimethylpyrrolidin-2-one;3-(4-bromophenyl)-1,3,5,5-tetramethylpyrrolidin-2-one;4-chloro-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[4-(1,3,5,5-tetramethyl-2-oxopyrrolidin-3-yl)phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;ethyl 5-amino-3-(4-bromophenyl)-5-methyl-2-oxohexanoate;ethyl 2-(4-bromophenyl)acetate;ethyl 3-(4-bromophenyl)-5-methyl-5-nitro-2-oxohexanoate;ethyl 2-(4-bromophenyl)prop-2-enoate;formaldehyde;2-nitropropane
• SMILES: C=C(C(=O)OCC)c1ccc(Br)cc1.C=O.CC(C)[N+](=O)[O-].CC1(C)CC(c2ccc(Br)cc2)C(=O)N1.CCOC(=O)C(=O)C(CC(C)(C)N)c1ccc(Br)cc1.CCOC(=O)C(=O)C(CC(C)(C)[N+](=O)[O-])c1ccc(Br)cc1.CCOC(=O)Cc1ccc(Br)cc1.CN1C(=O)C(C)(c2ccc(Br)cc2)CC1(C)C.CN1C(=O)C(C)(c2ccc(N)cc2)CC1(C)C.COc1ccc(CN2Cc3nc(-c4c(F)cccc4F)nc(Cc4ccc(C5(C)CC(C)(C)N(C)C5=O)cc4)c3C2=O)c(OC)c1.COc1ccc(CN2Cc3nc(-c4c(F)cccc4F)nc(Cl)c3C2=O)c(OC)c1
• InChI: InChI=1S/C36H36F2N4O4.C21H16ClF2N3O3.C15H18BrNO5.C15H20BrNO3.C14H18BrNO.C14H20N2O.C12H14BrNO.C11H11BrO2.C10H11BrO2.C3H7NO2.CH2O/c1-35(2)20-36(3,34(44)41(35)4)23-13-10-21(11-14-23)16-27-31-28(40-32(39-27)30-25(37)8-7-9-26(30)38)19-42(33(31)43)18-22-12-15-24(45-5)17-29(22)46-6;1-29-12-7-6-11(16(8-12)30-2)9-27-10-15-18(21(27)28)19(22)26-20(25-15)17-13(23)4-3-5-14(17)24;1-4-22-14(19)13(18)12(9-15(2,3)17(20)21)10-5-7-11(16)8-6-10;1-4-20-14(19)13(18)12(9-15(2,3)17)10-5-7-11(16)8-6-10;2*1-13(2)9-14(3,12(17)16(13)4)10-5-7-11(15)8-6-10;1-12(2)7-10(11(15)14-12)8-3-5-9(13)6-4-8;1-3-14-11(13)8(2)9-4-6-10(12)7-5-9;1-2-13-10(12)7-8-3-5-9(11)6-4-8;1-3(2)4(5)6;1-2/h7-15,17H,16,18-20H2,1-6H3;3-8H,9-10H2,1-2H3;5-8,12H,4,9H2,1-3H3;5-8,12H,4,9,17H2,1-3H3;5-8H,9H2,1-4H3;5-8H,9,15H2,1-4H3;3-6,10H,7H2,1-2H3,(H,14,15);4-7H,2-3H2,1H3;3-6H,2,7H2,1H3;3H,1-2H3;1H2
• InChIKey: QYOOBFOKAUQGBN-UHFFFAOYSA-N
• XLogP: 30.65
• TPSA: 513.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 31
• Rotatable Bonds: 36
• Heavy Atoms: 202
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3187.00
LogP ≤ 5	30.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(4-aminophenyl)-1,3,5,5-tetramethylpyrrolidin-2-one;3-(4-bromophenyl)-5,5-dimethylpyrrolidin-2-one;3-(4-bromophenyl)-1,3,5,5-tetramethylpyrrolidin-2-one;4-chloro-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[4-(1,3,5,5-tetramethyl-2-oxopyrrolidin-3-yl)phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;ethyl 5-amino-3-(4-bromophenyl)-5-methyl-2-oxohexanoate;ethyl 2-(4-bromophenyl)acetate;ethyl 3-(4-bromophenyl)-5-methyl-5-nitro-2-oxohexanoate;ethyl 2-(4-bromophenyl)prop-2-enoate;formaldehyde;2-nitropropane?

The IUPAC name of 3-(4-aminophenyl)-1,3,5,5-tetramethylpyrrolidin-2-one;3-(4-bromophenyl)-5,5-dimethylpyrrolidin-2-one;3-(4-bromophenyl)-1,3,5,5-tetramethylpyrrolidin-2-one;4-chloro-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[4-(1,3,5,5-tetramethyl-2-oxopyrrolidin-3-yl)phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;ethyl 5-amino-3-(4-bromophenyl)-5-methyl-2-oxohexanoate;ethyl 2-(4-bromophenyl)acetate;ethyl 3-(4-bromophenyl)-5-methyl-5-nitro-2-oxohexanoate;ethyl 2-(4-bromophenyl)prop-2-enoate;formaldehyde;2-nitropropane (CID 160555065) is 3-(4-aminophenyl)-1,3,5,5-tetramethylpyrrolidin-2-one;3-(4-bromophenyl)-5,5-dimethylpyrrolidin-2-one;3-(4-bromophenyl)-1,3,5,5-tetramethylpyrrolidin-2-one;4-chloro-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[4-(1,3,5,5-tetramethyl-2-oxopyrrolidin-3-yl)phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;ethyl 5-amino-3-(4-bromophenyl)-5-methyl-2-oxohexanoate;ethyl 2-(4-bromophenyl)acetate;ethyl 3-(4-bromophenyl)-5-methyl-5-nitro-2-oxohexanoate;ethyl 2-(4-bromophenyl)prop-2-enoate;formaldehyde;2-nitropropane.

What is the SMILES notation for 3-(4-aminophenyl)-1,3,5,5-tetramethylpyrrolidin-2-one;3-(4-bromophenyl)-5,5-dimethylpyrrolidin-2-one;3-(4-bromophenyl)-1,3,5,5-tetramethylpyrrolidin-2-one;4-chloro-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[4-(1,3,5,5-tetramethyl-2-oxopyrrolidin-3-yl)phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;ethyl 5-amino-3-(4-bromophenyl)-5-methyl-2-oxohexanoate;ethyl 2-(4-bromophenyl)acetate;ethyl 3-(4-bromophenyl)-5-methyl-5-nitro-2-oxohexanoate;ethyl 2-(4-bromophenyl)prop-2-enoate;formaldehyde;2-nitropropane?

The canonical SMILES for 3-(4-aminophenyl)-1,3,5,5-tetramethylpyrrolidin-2-one;3-(4-bromophenyl)-5,5-dimethylpyrrolidin-2-one;3-(4-bromophenyl)-1,3,5,5-tetramethylpyrrolidin-2-one;4-chloro-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[4-(1,3,5,5-tetramethyl-2-oxopyrrolidin-3-yl)phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;ethyl 5-amino-3-(4-bromophenyl)-5-methyl-2-oxohexanoate;ethyl 2-(4-bromophenyl)acetate;ethyl 3-(4-bromophenyl)-5-methyl-5-nitro-2-oxohexanoate;ethyl 2-(4-bromophenyl)prop-2-enoate;formaldehyde;2-nitropropane is C=C(C(=O)OCC)c1ccc(Br)cc1.C=O.CC(C)[N+](=O)[O-].CC1(C)CC(c2ccc(Br)cc2)C(=O)N1.CCOC(=O)C(=O)C(CC(C)(C)N)c1ccc(Br)cc1.CCOC(=O)C(=O)C(CC(C)(C)[N+](=O)[O-])c1ccc(Br)cc1.CCOC(=O)Cc1ccc(Br)cc1.CN1C(=O)C(C)(c2ccc(Br)cc2)CC1(C)C.CN1C(=O)C(C)(c2ccc(N)cc2)CC1(C)C.COc1ccc(CN2Cc3nc(-c4c(F)cccc4F)nc(Cc4ccc(C5(C)CC(C)(C)N(C)C5=O)cc4)c3C2=O)c(OC)c1.COc1ccc(CN2Cc3nc(-c4c(F)cccc4F)nc(Cl)c3C2=O)c(OC)c1.

What is the InChIKey of 3-(4-aminophenyl)-1,3,5,5-tetramethylpyrrolidin-2-one;3-(4-bromophenyl)-5,5-dimethylpyrrolidin-2-one;3-(4-bromophenyl)-1,3,5,5-tetramethylpyrrolidin-2-one;4-chloro-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[4-(1,3,5,5-tetramethyl-2-oxopyrrolidin-3-yl)phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;ethyl 5-amino-3-(4-bromophenyl)-5-methyl-2-oxohexanoate;ethyl 2-(4-bromophenyl)acetate;ethyl 3-(4-bromophenyl)-5-methyl-5-nitro-2-oxohexanoate;ethyl 2-(4-bromophenyl)prop-2-enoate;formaldehyde;2-nitropropane?

The InChIKey is QYOOBFOKAUQGBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36F2N4O4.C21H16ClF2N3O3.C15H18BrNO5.C15H20BrNO3.C14H18BrNO.C14H20N2O.C12H14BrNO.C11H11BrO2.C10H11BrO2.C3H7NO2.CH2O/c1-35(2)20-36(3,34(44)41(35)4)23-13-10-21(11-14-23)16-27-31-28(40-32(39-27)30-25(37)8-7-9-26(30)38)19-42(33(31)43)18-22-12-15-24(45-5)17-29(22)46-6;1-29-12-7-6-11(16(8-12)30-2)9-27-10-15-18(21(27)28)19(22)26-20(25-15)17-13(23)4-3-5-14(17)24;1-4-22-14(19)13(18)12(9-15(2,3)17(20)21)10-5-7-11(16)8-6-10;1-4-20-14(19)13(18)12(9-15(2,3)17)10-5-7-11(16)8-6-10;2*1-13(2)9-14(3,12(17)16(13)4)10-5-7-11(15)8-6-10;1-12(2)7-10(11(15)14-12)8-3-5-9(13)6-4-8;1-3-14-11(13)8(2)9-4-6-10(12)7-5-9;1-2-13-10(12)7-8-3-5-9(11)6-4-8;1-3(2)4(5)6;1-2/h7-15,17H,16,18-20H2,1-6H3;3-8H,9-10H2,1-2H3;5-8,12H,4,9H2,1-3H3;5-8,12H,4,9,17H2,1-3H3;5-8H,9H2,1-4H3;5-8H,9,15H2,1-4H3;3-6,10H,7H2,1-2H3,(H,14,15);4-7H,2-3H2,1H3;3-6H,2,7H2,1H3;3H,1-2H3;1H2.

What are the key properties of 3-(4-aminophenyl)-1,3,5,5-tetramethylpyrrolidin-2-one;3-(4-bromophenyl)-5,5-dimethylpyrrolidin-2-one;3-(4-bromophenyl)-1,3,5,5-tetramethylpyrrolidin-2-one;4-chloro-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[4-(1,3,5,5-tetramethyl-2-oxopyrrolidin-3-yl)phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;ethyl 5-amino-3-(4-bromophenyl)-5-methyl-2-oxohexanoate;ethyl 2-(4-bromophenyl)acetate;ethyl 3-(4-bromophenyl)-5-methyl-5-nitro-2-oxohexanoate;ethyl 2-(4-bromophenyl)prop-2-enoate;formaldehyde;2-nitropropane?

3-(4-aminophenyl)-1,3,5,5-tetramethylpyrrolidin-2-one;3-(4-bromophenyl)-5,5-dimethylpyrrolidin-2-one;3-(4-bromophenyl)-1,3,5,5-tetramethylpyrrolidin-2-one;4-chloro-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[4-(1,3,5,5-tetramethyl-2-oxopyrrolidin-3-yl)phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;ethyl 5-amino-3-(4-bromophenyl)-5-methyl-2-oxohexanoate;ethyl 2-(4-bromophenyl)acetate;ethyl 3-(4-bromophenyl)-5-methyl-5-nitro-2-oxohexanoate;ethyl 2-(4-bromophenyl)prop-2-enoate;formaldehyde;2-nitropropane has a molecular weight of 3187.00 g/mol, XLogP of 30.65, 36 rotatable bonds, 3 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-aminophenyl)-1,3,5,5-tetramethylpyrrolidin-2-one;3-(4-bromophenyl)-5,5-dimethylpyrrolidin-2-one;3-(4-bromophenyl)-1,3,5,5-tetramethylpyrrolidin-2-one;4-chloro-2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-[[4-(1,3,5,5-tetramethyl-2-oxopyrrolidin-3-yl)phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidin-5-one;ethyl 5-amino-3-(4-bromophenyl)-5-methyl-2-oxohexanoate;ethyl 2-(4-bromophenyl)acetate;ethyl 3-(4-bromophenyl)-5-methyl-5-nitro-2-oxohexanoate;ethyl 2-(4-bromophenyl)prop-2-enoate;formaldehyde;2-nitropropane is sourced from PubChem (CID 160555065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).