5-[4-(3-amino-4-methylphenyl)-3-oxobutyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[4-(4-methyl-3-nitrophenyl)-3-oxobutyl]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[4-[3-(morpholin-4-ylmethyl)phenyl]-3-oxobutyl]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[4-(4-nitrophenyl)-3-oxobutyl]-3H-isoindol-1-one;N-[4-[4-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-2-oxobutyl]phenyl]acetamide;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[3-oxo-4-(3-phenoxyphenyl)butyl]-3H-isoindol-1-one

C159H163N17O25 — CID 160788813

About 5-[4-(3-amino-4-methylphenyl)-3-oxobutyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[4-(4-methyl-3-nitrophenyl)-3-oxobutyl]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[4-[3-(morpholin-4-ylmethyl)phenyl]-3-oxobutyl]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[4-(4-nitrophenyl)-3-oxobutyl]-3H-isoindol-1-one;N-[4-[4-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-2-oxobutyl]phenyl]acetamide;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[3-oxo-4-(3-phenoxyphenyl)butyl]-3H-isoindol-1-one

5-[4-(3-amino-4-methylphenyl)-3-oxobutyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[4-(4-methyl-3-nitrophenyl)-3-oxobutyl]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[4-[3-(morpholin-4-ylmethyl)phenyl]-3-oxobutyl]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[4-(4-nitrophenyl)-3-oxobutyl]-3H-isoindol-1-one;N-[4-[4-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-2-oxobutyl]phenyl]acetamide;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[3-oxo-4-(3-phenoxyphenyl)butyl]-3H-isoindol-1-one (PubChem CID 160788813) has the molecular formula C159H163N17O25 and a molecular weight of 2712.15 g/mol. Its IUPAC name is 5-[4-(3-amino-4-methylphenyl)-3-oxobutyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[4-(4-methyl-3-nitrophenyl)-3-oxobutyl]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[4-[3-(morpholin-4-ylmethyl)phenyl]-3-oxobutyl]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[4-(4-nitrophenyl)-3-oxobutyl]-3H-isoindol-1-one;N-[4-[4-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-2-oxobutyl]phenyl]acetamide;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[3-oxo-4-(3-phenoxyphenyl)butyl]-3H-isoindol-1-one.

Molecular Properties

• Compound Name: 5-[4-(3-amino-4-methylphenyl)-3-oxobutyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[4-(4-methyl-3-nitrophenyl)-3-oxobutyl]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[4-[3-(morpholin-4-ylmethyl)phenyl]-3-oxobutyl]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[4-(4-nitrophenyl)-3-oxobutyl]-3H-isoindol-1-one;N-[4-[4-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-2-oxobutyl]phenyl]acetamide;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[3-oxo-4-(3-phenoxyphenyl)butyl]-3H-isoindol-1-one
• PubChem CID: 160788813
• Molecular Formula: C159H163N17O25
• Molecular Weight: 2712.15 g/mol
• Exact Mass: 2710.20
• IUPAC Name: 5-[4-(3-amino-4-methylphenyl)-3-oxobutyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[4-(4-methyl-3-nitrophenyl)-3-oxobutyl]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[4-[3-(morpholin-4-ylmethyl)phenyl]-3-oxobutyl]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[4-(4-nitrophenyl)-3-oxobutyl]-3H-isoindol-1-one;N-[4-[4-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-2-oxobutyl]phenyl]acetamide;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[3-oxo-4-(3-phenoxyphenyl)butyl]-3H-isoindol-1-one
• SMILES: C=C1CCC(N2Cc3cc(CCC(=O)Cc4ccc(C)c(N)c4)ccc3C2=O)C(=O)N1.C=C1CCC(N2Cc3cc(CCC(=O)Cc4ccc(C)c([N+](=O)[O-])c4)ccc3C2=O)C(=O)N1.C=C1CCC(N2Cc3cc(CCC(=O)Cc4ccc(NC(C)=O)cc4)ccc3C2=O)C(=O)N1.C=C1CCC(N2Cc3cc(CCC(=O)Cc4ccc([N+](=O)[O-])cc4)ccc3C2=O)C(=O)N1.C=C1CCC(N2Cc3cc(CCC(=O)Cc4cccc(CN5CCOCC5)c4)ccc3C2=O)C(=O)N1.C=C1CCC(N2Cc3cc(CCC(=O)Cc4cccc(Oc5ccccc5)c4)ccc3C2=O)C(=O)N1
• InChI: InChI=1S/C30H28N2O4.C29H33N3O4.C26H27N3O4.C25H25N3O5.C25H27N3O3.C24H23N3O5/c1-20-10-15-28(29(34)31-20)32-19-23-16-21(12-14-27(23)30(32)35)11-13-24(33)17-22-6-5-9-26(18-22)36-25-7-3-2-4-8-25;1-20-5-10-27(28(34)30-20)32-19-24-16-21(7-9-26(24)29(32)35)6-8-25(33)17-22-3-2-4-23(15-22)18-31-11-13-36-14-12-31;1-16-3-12-24(25(32)27-16)29-15-20-13-18(7-11-23(20)26(29)33)6-10-22(31)14-19-4-8-21(9-5-19)28-17(2)30;1-15-3-5-18(13-23(15)28(32)33)12-20(29)8-6-17-7-9-21-19(11-17)14-27(25(21)31)22-10-4-16(2)26-24(22)30;1-15-3-5-18(13-22(15)26)12-20(29)8-6-17-7-9-21-19(11-17)14-28(25(21)31)23-10-4-16(2)27-24(23)30;1-15-2-11-22(23(29)25-15)26-14-18-12-16(6-10-21(18)24(26)30)5-9-20(28)13-17-3-7-19(8-4-17)27(31)32/h2-9,12,14,16,18,28H,1,10-11,13,15,17,19H2,(H,31,34);2-4,7,9,15-16,27H,1,5-6,8,10-14,17-19H2,(H,30,34);4-5,7-9,11,13,24H,1,3,6,10,12,14-15H2,2H3,(H,27,32)(H,28,30);3,5,7,9,11,13,22H,2,4,6,8,10,12,14H2,1H3,(H,26,30);3,5,7,9,11,13,23H,2,4,6,8,10,12,14,26H2,1H3,(H,27,30);3-4,6-8,10,12,22H,1-2,5,9,11,13-14H2,(H,25,29)
• InChIKey: SBOMIHWHKWMPBT-UHFFFAOYSA-N
• XLogP: 20.67
• TPSA: 561.98 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 27
• Rotatable Bonds: 43
• Heavy Atoms: 201
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2712.15
LogP ≤ 5	20.67
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[4-(3-amino-4-methylphenyl)-3-oxobutyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[4-(4-methyl-3-nitrophenyl)-3-oxobutyl]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[4-[3-(morpholin-4-ylmethyl)phenyl]-3-oxobutyl]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[4-(4-nitrophenyl)-3-oxobutyl]-3H-isoindol-1-one;N-[4-[4-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-2-oxobutyl]phenyl]acetamide;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[3-oxo-4-(3-phenoxyphenyl)butyl]-3H-isoindol-1-one?

The IUPAC name of 5-[4-(3-amino-4-methylphenyl)-3-oxobutyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[4-(4-methyl-3-nitrophenyl)-3-oxobutyl]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[4-[3-(morpholin-4-ylmethyl)phenyl]-3-oxobutyl]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[4-(4-nitrophenyl)-3-oxobutyl]-3H-isoindol-1-one;N-[4-[4-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-2-oxobutyl]phenyl]acetamide;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[3-oxo-4-(3-phenoxyphenyl)butyl]-3H-isoindol-1-one (CID 160788813) is 5-[4-(3-amino-4-methylphenyl)-3-oxobutyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[4-(4-methyl-3-nitrophenyl)-3-oxobutyl]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[4-[3-(morpholin-4-ylmethyl)phenyl]-3-oxobutyl]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[4-(4-nitrophenyl)-3-oxobutyl]-3H-isoindol-1-one;N-[4-[4-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-2-oxobutyl]phenyl]acetamide;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[3-oxo-4-(3-phenoxyphenyl)butyl]-3H-isoindol-1-one.

What is the SMILES notation for 5-[4-(3-amino-4-methylphenyl)-3-oxobutyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[4-(4-methyl-3-nitrophenyl)-3-oxobutyl]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[4-[3-(morpholin-4-ylmethyl)phenyl]-3-oxobutyl]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[4-(4-nitrophenyl)-3-oxobutyl]-3H-isoindol-1-one;N-[4-[4-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-2-oxobutyl]phenyl]acetamide;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[3-oxo-4-(3-phenoxyphenyl)butyl]-3H-isoindol-1-one?

The canonical SMILES for 5-[4-(3-amino-4-methylphenyl)-3-oxobutyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[4-(4-methyl-3-nitrophenyl)-3-oxobutyl]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[4-[3-(morpholin-4-ylmethyl)phenyl]-3-oxobutyl]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[4-(4-nitrophenyl)-3-oxobutyl]-3H-isoindol-1-one;N-[4-[4-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-2-oxobutyl]phenyl]acetamide;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[3-oxo-4-(3-phenoxyphenyl)butyl]-3H-isoindol-1-one is C=C1CCC(N2Cc3cc(CCC(=O)Cc4ccc(C)c(N)c4)ccc3C2=O)C(=O)N1.C=C1CCC(N2Cc3cc(CCC(=O)Cc4ccc(C)c([N+](=O)[O-])c4)ccc3C2=O)C(=O)N1.C=C1CCC(N2Cc3cc(CCC(=O)Cc4ccc(NC(C)=O)cc4)ccc3C2=O)C(=O)N1.C=C1CCC(N2Cc3cc(CCC(=O)Cc4ccc([N+](=O)[O-])cc4)ccc3C2=O)C(=O)N1.C=C1CCC(N2Cc3cc(CCC(=O)Cc4cccc(CN5CCOCC5)c4)ccc3C2=O)C(=O)N1.C=C1CCC(N2Cc3cc(CCC(=O)Cc4cccc(Oc5ccccc5)c4)ccc3C2=O)C(=O)N1.

What is the InChIKey of 5-[4-(3-amino-4-methylphenyl)-3-oxobutyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[4-(4-methyl-3-nitrophenyl)-3-oxobutyl]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[4-[3-(morpholin-4-ylmethyl)phenyl]-3-oxobutyl]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[4-(4-nitrophenyl)-3-oxobutyl]-3H-isoindol-1-one;N-[4-[4-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-2-oxobutyl]phenyl]acetamide;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[3-oxo-4-(3-phenoxyphenyl)butyl]-3H-isoindol-1-one?

The InChIKey is SBOMIHWHKWMPBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N2O4.C29H33N3O4.C26H27N3O4.C25H25N3O5.C25H27N3O3.C24H23N3O5/c1-20-10-15-28(29(34)31-20)32-19-23-16-21(12-14-27(23)30(32)35)11-13-24(33)17-22-6-5-9-26(18-22)36-25-7-3-2-4-8-25;1-20-5-10-27(28(34)30-20)32-19-24-16-21(7-9-26(24)29(32)35)6-8-25(33)17-22-3-2-4-23(15-22)18-31-11-13-36-14-12-31;1-16-3-12-24(25(32)27-16)29-15-20-13-18(7-11-23(20)26(29)33)6-10-22(31)14-19-4-8-21(9-5-19)28-17(2)30;1-15-3-5-18(13-23(15)28(32)33)12-20(29)8-6-17-7-9-21-19(11-17)14-27(25(21)31)22-10-4-16(2)26-24(22)30;1-15-3-5-18(13-22(15)26)12-20(29)8-6-17-7-9-21-19(11-17)14-28(25(21)31)23-10-4-16(2)27-24(23)30;1-15-2-11-22(23(29)25-15)26-14-18-12-16(6-10-21(18)24(26)30)5-9-20(28)13-17-3-7-19(8-4-17)27(31)32/h2-9,12,14,16,18,28H,1,10-11,13,15,17,19H2,(H,31,34);2-4,7,9,15-16,27H,1,5-6,8,10-14,17-19H2,(H,30,34);4-5,7-9,11,13,24H,1,3,6,10,12,14-15H2,2H3,(H,27,32)(H,28,30);3,5,7,9,11,13,22H,2,4,6,8,10,12,14H2,1H3,(H,26,30);3,5,7,9,11,13,23H,2,4,6,8,10,12,14,26H2,1H3,(H,27,30);3-4,6-8,10,12,22H,1-2,5,9,11,13-14H2,(H,25,29).

What are the key properties of 5-[4-(3-amino-4-methylphenyl)-3-oxobutyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[4-(4-methyl-3-nitrophenyl)-3-oxobutyl]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[4-[3-(morpholin-4-ylmethyl)phenyl]-3-oxobutyl]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[4-(4-nitrophenyl)-3-oxobutyl]-3H-isoindol-1-one;N-[4-[4-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-2-oxobutyl]phenyl]acetamide;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[3-oxo-4-(3-phenoxyphenyl)butyl]-3H-isoindol-1-one?

5-[4-(3-amino-4-methylphenyl)-3-oxobutyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[4-(4-methyl-3-nitrophenyl)-3-oxobutyl]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[4-[3-(morpholin-4-ylmethyl)phenyl]-3-oxobutyl]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[4-(4-nitrophenyl)-3-oxobutyl]-3H-isoindol-1-one;N-[4-[4-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-2-oxobutyl]phenyl]acetamide;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[3-oxo-4-(3-phenoxyphenyl)butyl]-3H-isoindol-1-one has a molecular weight of 2712.15 g/mol, XLogP of 20.67, 43 rotatable bonds, 8 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-(3-amino-4-methylphenyl)-3-oxobutyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[4-(4-methyl-3-nitrophenyl)-3-oxobutyl]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[4-[3-(morpholin-4-ylmethyl)phenyl]-3-oxobutyl]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[4-(4-nitrophenyl)-3-oxobutyl]-3H-isoindol-1-one;N-[4-[4-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-2-oxobutyl]phenyl]acetamide;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[3-oxo-4-(3-phenoxyphenyl)butyl]-3H-isoindol-1-one is sourced from PubChem (CID 160788813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).