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-(1-methylpyrazol-3-yl)phenyl]-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;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[3-oxo-4-(3-phenoxyphenyl)butyl]-3H-isoindol-1-one

C161H164N18O24 — CID 157180564

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-(1-methylpyrazol-3-yl)phenyl]-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;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-(1-methylpyrazol-3-yl)phenyl]-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;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[3-oxo-4-(3-phenoxyphenyl)butyl]-3H-isoindol-1-one (PubChem CID 157180564) has the molecular formula C161H164N18O24 and a molecular weight of 2735.18 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-(1-methylpyrazol-3-yl)phenyl]-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;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-(1-methylpyrazol-3-yl)phenyl]-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;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[3-oxo-4-(3-phenoxyphenyl)butyl]-3H-isoindol-1-one
• PubChem CID: 157180564
• Molecular Formula: C161H164N18O24
• Molecular Weight: 2735.18 g/mol
• Exact Mass: 2733.22
• 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-(1-methylpyrazol-3-yl)phenyl]-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;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([N+](=O)[O-])cc4)ccc3C2=O)C(=O)N1.C=C1CCC(N2Cc3cc(CCC(=O)Cc4cccc(-c5ccn(C)n5)c4)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.C28H28N4O3.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;1-18-6-11-26(27(34)29-18)32-17-22-14-19(8-10-24(22)28(32)35)7-9-23(33)16-20-4-3-5-21(15-20)25-12-13-31(2)30-25;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);3-5,8,10,12-15,26H,1,6-7,9,11,16-17H2,2H3,(H,29,34);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: AONGCUWUVLLJKS-UHFFFAOYSA-N
• XLogP: 21.12
• TPSA: 550.70 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 28
• Rotatable Bonds: 43
• Heavy Atoms: 203
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2735.18
LogP ≤ 5	21.12
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	28

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-(1-methylpyrazol-3-yl)phenyl]-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;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-(1-methylpyrazol-3-yl)phenyl]-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;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[3-oxo-4-(3-phenoxyphenyl)butyl]-3H-isoindol-1-one (CID 157180564) 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-(1-methylpyrazol-3-yl)phenyl]-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;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-(1-methylpyrazol-3-yl)phenyl]-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;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-(1-methylpyrazol-3-yl)phenyl]-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;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([N+](=O)[O-])cc4)ccc3C2=O)C(=O)N1.C=C1CCC(N2Cc3cc(CCC(=O)Cc4cccc(-c5ccn(C)n5)c4)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-(1-methylpyrazol-3-yl)phenyl]-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;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[3-oxo-4-(3-phenoxyphenyl)butyl]-3H-isoindol-1-one?

The InChIKey is AONGCUWUVLLJKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N2O4.C29H33N3O4.C28H28N4O3.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;1-18-6-11-26(27(34)29-18)32-17-22-14-19(8-10-24(22)28(32)35)7-9-23(33)16-20-4-3-5-21(15-20)25-12-13-31(2)30-25;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);3-5,8,10,12-15,26H,1,6-7,9,11,16-17H2,2H3,(H,29,34);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-(1-methylpyrazol-3-yl)phenyl]-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;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-(1-methylpyrazol-3-yl)phenyl]-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;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[3-oxo-4-(3-phenoxyphenyl)butyl]-3H-isoindol-1-one has a molecular weight of 2735.18 g/mol, XLogP of 21.12, 43 rotatable bonds, 7 hydrogen bond donors, and 28 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-(1-methylpyrazol-3-yl)phenyl]-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;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[3-oxo-4-(3-phenoxyphenyl)butyl]-3H-isoindol-1-one is sourced from PubChem (CID 157180564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).