6-(2-aminoimidazol-1-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-(3-amino-5-methyl-1H-indazol-4-yl)-1-oxo-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindole-4-carboxamide;6-(6-amino-3-methyl-2-pyridinyl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-(3-amino-4H-pyrazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;7-chloro-4-(3-hydroxynaphthalen-1-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;7-chloro-4-(5-methyl-1H-isoindol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-(2,2-dioxo-1H-2λ6,1,3-benzothiadiazol-3-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one

C144H133Cl2N29O18S — CID 158879630

About 6-(2-aminoimidazol-1-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-(3-amino-5-methyl-1H-indazol-4-yl)-1-oxo-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindole-4-carboxamide;6-(6-amino-3-methyl-2-pyridinyl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-(3-amino-4H-pyrazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;7-chloro-4-(3-hydroxynaphthalen-1-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;7-chloro-4-(5-methyl-1H-isoindol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-(2,2-dioxo-1H-2λ6,1,3-benzothiadiazol-3-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one

6-(2-aminoimidazol-1-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-(3-amino-5-methyl-1H-indazol-4-yl)-1-oxo-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindole-4-carboxamide;6-(6-amino-3-methyl-2-pyridinyl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-(3-amino-4H-pyrazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;7-chloro-4-(3-hydroxynaphthalen-1-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;7-chloro-4-(5-methyl-1H-isoindol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-(2,2-dioxo-1H-2λ6,1,3-benzothiadiazol-3-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one (PubChem CID 158879630) has the molecular formula C144H133Cl2N29O18S and a molecular weight of 2660.81 g/mol. Its IUPAC name is 6-(2-aminoimidazol-1-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-(3-amino-5-methyl-1H-indazol-4-yl)-1-oxo-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindole-4-carboxamide;6-(6-amino-3-methyl-2-pyridinyl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-(3-amino-4H-pyrazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;7-chloro-4-(3-hydroxynaphthalen-1-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;7-chloro-4-(5-methyl-1H-isoindol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-(2,2-dioxo-1H-2λ6,1,3-benzothiadiazol-3-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one.

Molecular Properties

• Compound Name: 6-(2-aminoimidazol-1-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-(3-amino-5-methyl-1H-indazol-4-yl)-1-oxo-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindole-4-carboxamide;6-(6-amino-3-methyl-2-pyridinyl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-(3-amino-4H-pyrazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;7-chloro-4-(3-hydroxynaphthalen-1-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;7-chloro-4-(5-methyl-1H-isoindol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-(2,2-dioxo-1H-2λ6,1,3-benzothiadiazol-3-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one
• PubChem CID: 158879630
• Molecular Formula: C144H133Cl2N29O18S
• Molecular Weight: 2660.81 g/mol
• Exact Mass: 2657.95
• IUPAC Name: 6-(2-aminoimidazol-1-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-(3-amino-5-methyl-1H-indazol-4-yl)-1-oxo-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindole-4-carboxamide;6-(6-amino-3-methyl-2-pyridinyl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-(3-amino-4H-pyrazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;7-chloro-4-(3-hydroxynaphthalen-1-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;7-chloro-4-(5-methyl-1H-isoindol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-(2,2-dioxo-1H-2λ6,1,3-benzothiadiazol-3-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one
• SMILES: C=CC(=O)N1CC(N2Cc3c(-c4c(C)ccc5c4C=NC5)ccc(Cl)c3C2=O)C1.C=CC(=O)N1CC(N2Cc3c(-c4cc(O)cc5ccccc45)ccc(Cl)c3C2=O)C1.C=CC(=O)N1CC(N2Cc3c(C(N)=O)cc(-c4c(C)ccc5[nH]nc(N)c45)cc3C2=O)C1.C=CC(=O)N1CC(N2Cc3ccc(-c4nc(N)ccc4C)cc3C2=O)C1.C=CC(=O)N1CC(N2Cc3ccc(-n4ccnc4N)cc3C2=O)C1.C=CC(=O)N1CC(N2Cc3ccc(C4C=NN=C4N)cc3C2=O)C1.C=CC(=O)N1CC(N2Cc3ccc(N4c5ccccc5NS4(=O)=O)cc3C2=O)C1
• InChI: InChI=1S/C24H19ClN2O3.C23H20ClN3O2.C23H22N6O3.C20H18N4O4S.C20H20N4O2.2C17H17N5O2/c1-2-22(29)26-11-15(12-26)27-13-20-18(7-8-21(25)23(20)24(27)30)19-10-16(28)9-14-5-3-4-6-17(14)19;1-3-20(28)26-10-15(11-26)27-12-18-16(6-7-19(24)22(18)23(27)29)21-13(2)4-5-14-8-25-9-17(14)21;1-3-18(30)28-8-13(9-28)29-10-16-14(22(25)31)6-12(7-15(16)23(29)32)19-11(2)4-5-17-20(19)21(24)27-26-17;1-2-19(25)22-11-15(12-22)23-10-13-7-8-14(9-16(13)20(23)26)24-18-6-4-3-5-17(18)21-29(24,27)28;1-3-18(25)23-10-15(11-23)24-9-14-6-5-13(8-16(14)20(24)26)19-12(2)4-7-17(21)22-19;1-2-15(23)21-8-12(9-21)22-7-11-4-3-10(5-13(11)17(22)24)14-6-19-20-16(14)18;1-2-15(23)20-9-13(10-20)22-8-11-3-4-12(7-14(11)16(22)24)21-6-5-19-17(21)18/h2-10,15,28H,1,11-13H2;3-7,9,15H,1,8,10-12H2,2H3;3-7,13H,1,8-10H2,2H3,(H2,25,31)(H3,24,26,27);2-9,15,21H,1,10-12H2;3-8,15H,1,9-11H2,2H3,(H2,21,22);2-6,12,14H,1,7-9H2,(H2,18,20);2-7,13H,1,8-10H2,(H2,18,19)
• InChIKey: JCWIRIXZAFGAMG-UHFFFAOYSA-N
• XLogP: 14.52
• TPSA: 597.62 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 29
• Rotatable Bonds: 22
• Heavy Atoms: 194
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2660.81
LogP ≤ 5	14.52
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-(2-aminoimidazol-1-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-(3-amino-5-methyl-1H-indazol-4-yl)-1-oxo-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindole-4-carboxamide;6-(6-amino-3-methyl-2-pyridinyl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-(3-amino-4H-pyrazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;7-chloro-4-(3-hydroxynaphthalen-1-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;7-chloro-4-(5-methyl-1H-isoindol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-(2,2-dioxo-1H-2λ6,1,3-benzothiadiazol-3-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one?

The IUPAC name of 6-(2-aminoimidazol-1-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-(3-amino-5-methyl-1H-indazol-4-yl)-1-oxo-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindole-4-carboxamide;6-(6-amino-3-methyl-2-pyridinyl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-(3-amino-4H-pyrazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;7-chloro-4-(3-hydroxynaphthalen-1-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;7-chloro-4-(5-methyl-1H-isoindol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-(2,2-dioxo-1H-2λ6,1,3-benzothiadiazol-3-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one (CID 158879630) is 6-(2-aminoimidazol-1-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-(3-amino-5-methyl-1H-indazol-4-yl)-1-oxo-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindole-4-carboxamide;6-(6-amino-3-methyl-2-pyridinyl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-(3-amino-4H-pyrazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;7-chloro-4-(3-hydroxynaphthalen-1-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;7-chloro-4-(5-methyl-1H-isoindol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-(2,2-dioxo-1H-2λ6,1,3-benzothiadiazol-3-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one.

What is the SMILES notation for 6-(2-aminoimidazol-1-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-(3-amino-5-methyl-1H-indazol-4-yl)-1-oxo-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindole-4-carboxamide;6-(6-amino-3-methyl-2-pyridinyl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-(3-amino-4H-pyrazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;7-chloro-4-(3-hydroxynaphthalen-1-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;7-chloro-4-(5-methyl-1H-isoindol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-(2,2-dioxo-1H-2λ6,1,3-benzothiadiazol-3-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one?

The canonical SMILES for 6-(2-aminoimidazol-1-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-(3-amino-5-methyl-1H-indazol-4-yl)-1-oxo-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindole-4-carboxamide;6-(6-amino-3-methyl-2-pyridinyl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-(3-amino-4H-pyrazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;7-chloro-4-(3-hydroxynaphthalen-1-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;7-chloro-4-(5-methyl-1H-isoindol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-(2,2-dioxo-1H-2λ6,1,3-benzothiadiazol-3-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one is C=CC(=O)N1CC(N2Cc3c(-c4c(C)ccc5c4C=NC5)ccc(Cl)c3C2=O)C1.C=CC(=O)N1CC(N2Cc3c(-c4cc(O)cc5ccccc45)ccc(Cl)c3C2=O)C1.C=CC(=O)N1CC(N2Cc3c(C(N)=O)cc(-c4c(C)ccc5[nH]nc(N)c45)cc3C2=O)C1.C=CC(=O)N1CC(N2Cc3ccc(-c4nc(N)ccc4C)cc3C2=O)C1.C=CC(=O)N1CC(N2Cc3ccc(-n4ccnc4N)cc3C2=O)C1.C=CC(=O)N1CC(N2Cc3ccc(C4C=NN=C4N)cc3C2=O)C1.C=CC(=O)N1CC(N2Cc3ccc(N4c5ccccc5NS4(=O)=O)cc3C2=O)C1.

What is the InChIKey of 6-(2-aminoimidazol-1-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-(3-amino-5-methyl-1H-indazol-4-yl)-1-oxo-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindole-4-carboxamide;6-(6-amino-3-methyl-2-pyridinyl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-(3-amino-4H-pyrazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;7-chloro-4-(3-hydroxynaphthalen-1-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;7-chloro-4-(5-methyl-1H-isoindol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-(2,2-dioxo-1H-2λ6,1,3-benzothiadiazol-3-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one?

The InChIKey is JCWIRIXZAFGAMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClN2O3.C23H20ClN3O2.C23H22N6O3.C20H18N4O4S.C20H20N4O2.2C17H17N5O2/c1-2-22(29)26-11-15(12-26)27-13-20-18(7-8-21(25)23(20)24(27)30)19-10-16(28)9-14-5-3-4-6-17(14)19;1-3-20(28)26-10-15(11-26)27-12-18-16(6-7-19(24)22(18)23(27)29)21-13(2)4-5-14-8-25-9-17(14)21;1-3-18(30)28-8-13(9-28)29-10-16-14(22(25)31)6-12(7-15(16)23(29)32)19-11(2)4-5-17-20(19)21(24)27-26-17;1-2-19(25)22-11-15(12-22)23-10-13-7-8-14(9-16(13)20(23)26)24-18-6-4-3-5-17(18)21-29(24,27)28;1-3-18(25)23-10-15(11-23)24-9-14-6-5-13(8-16(14)20(24)26)19-12(2)4-7-17(21)22-19;1-2-15(23)21-8-12(9-21)22-7-11-4-3-10(5-13(11)17(22)24)14-6-19-20-16(14)18;1-2-15(23)20-9-13(10-20)22-8-11-3-4-12(7-14(11)16(22)24)21-6-5-19-17(21)18/h2-10,15,28H,1,11-13H2;3-7,9,15H,1,8,10-12H2,2H3;3-7,13H,1,8-10H2,2H3,(H2,25,31)(H3,24,26,27);2-9,15,21H,1,10-12H2;3-8,15H,1,9-11H2,2H3,(H2,21,22);2-6,12,14H,1,7-9H2,(H2,18,20);2-7,13H,1,8-10H2,(H2,18,19).

What are the key properties of 6-(2-aminoimidazol-1-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-(3-amino-5-methyl-1H-indazol-4-yl)-1-oxo-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindole-4-carboxamide;6-(6-amino-3-methyl-2-pyridinyl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-(3-amino-4H-pyrazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;7-chloro-4-(3-hydroxynaphthalen-1-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;7-chloro-4-(5-methyl-1H-isoindol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-(2,2-dioxo-1H-2λ6,1,3-benzothiadiazol-3-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one?

6-(2-aminoimidazol-1-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-(3-amino-5-methyl-1H-indazol-4-yl)-1-oxo-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindole-4-carboxamide;6-(6-amino-3-methyl-2-pyridinyl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-(3-amino-4H-pyrazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;7-chloro-4-(3-hydroxynaphthalen-1-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;7-chloro-4-(5-methyl-1H-isoindol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-(2,2-dioxo-1H-2λ6,1,3-benzothiadiazol-3-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one has a molecular weight of 2660.81 g/mol, XLogP of 14.52, 22 rotatable bonds, 8 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2-aminoimidazol-1-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-(3-amino-5-methyl-1H-indazol-4-yl)-1-oxo-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindole-4-carboxamide;6-(6-amino-3-methyl-2-pyridinyl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-(3-amino-4H-pyrazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;7-chloro-4-(3-hydroxynaphthalen-1-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;7-chloro-4-(5-methyl-1H-isoindol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-(2,2-dioxo-1H-2λ6,1,3-benzothiadiazol-3-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one is sourced from PubChem (CID 158879630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).