6-[(1-acetylpyrrolidin-3-yl)amino]-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-(3-aminopyrrolidine-1-carbonyl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;5-chloro-6-(5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-[3-(dimethylamino)piperidin-1-yl]-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-[3-(dimethylamino)pyrrolidine-1-carbonyl]-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-(2-hydroxynaphthalen-1-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-(5-methyl-1H-indazol-4-yl)-1-oxo-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindole-4-carboxamide

C150H160ClN27O19 — CID 162056383

About 6-[(1-acetylpyrrolidin-3-yl)amino]-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-(3-aminopyrrolidine-1-carbonyl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;5-chloro-6-(5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-[3-(dimethylamino)piperidin-1-yl]-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-[3-(dimethylamino)pyrrolidine-1-carbonyl]-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-(2-hydroxynaphthalen-1-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-(5-methyl-1H-indazol-4-yl)-1-oxo-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindole-4-carboxamide

6-[(1-acetylpyrrolidin-3-yl)amino]-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-(3-aminopyrrolidine-1-carbonyl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;5-chloro-6-(5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-[3-(dimethylamino)piperidin-1-yl]-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-[3-(dimethylamino)pyrrolidine-1-carbonyl]-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-(2-hydroxynaphthalen-1-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-(5-methyl-1H-indazol-4-yl)-1-oxo-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindole-4-carboxamide (PubChem CID 162056383) has the molecular formula C150H160ClN27O19 and a molecular weight of 2680.55 g/mol. Its IUPAC name is 6-[(1-acetylpyrrolidin-3-yl)amino]-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-(3-aminopyrrolidine-1-carbonyl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;5-chloro-6-(5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-[3-(dimethylamino)piperidin-1-yl]-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-[3-(dimethylamino)pyrrolidine-1-carbonyl]-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-(2-hydroxynaphthalen-1-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-(5-methyl-1H-indazol-4-yl)-1-oxo-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindole-4-carboxamide.

Molecular Properties

• Compound Name: 6-[(1-acetylpyrrolidin-3-yl)amino]-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-(3-aminopyrrolidine-1-carbonyl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;5-chloro-6-(5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-[3-(dimethylamino)piperidin-1-yl]-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-[3-(dimethylamino)pyrrolidine-1-carbonyl]-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-(2-hydroxynaphthalen-1-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-(5-methyl-1H-indazol-4-yl)-1-oxo-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindole-4-carboxamide
• PubChem CID: 162056383
• Molecular Formula: C150H160ClN27O19
• Molecular Weight: 2680.55 g/mol
• Exact Mass: 2678.21
• IUPAC Name: 6-[(1-acetylpyrrolidin-3-yl)amino]-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-(3-aminopyrrolidine-1-carbonyl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;5-chloro-6-(5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-[3-(dimethylamino)piperidin-1-yl]-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-[3-(dimethylamino)pyrrolidine-1-carbonyl]-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-(2-hydroxynaphthalen-1-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-(5-methyl-1H-indazol-4-yl)-1-oxo-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindole-4-carboxamide
• SMILES: C=CC(=O)N1CC(N2Cc3c(C(N)=O)cc(-c4c(C)ccc5[nH]ncc45)cc3C2=O)C1.C=CC(=O)N1CC(N2Cc3cc(Cl)c(-c4c(C)ccc5[nH]ncc45)cc3C2=O)C1.C=CC(=O)N1CC(N2Cc3ccc(-c4c(O)ccc5ccccc45)cc3C2=O)C1.C=CC(=O)N1CC(N2Cc3ccc(C(=O)N4CCC(N(C)C)C4)cc3C2=O)C1.C=CC(=O)N1CC(N2Cc3ccc(C(=O)N4CCC(N)C4)cc3C2=O)C1.C=CC(=O)N1CC(N2Cc3ccc(N4CCCC(N(C)C)C4)cc3C2=O)C1.C=CC(=O)N1CC(N2Cc3ccc(NC4CCN(C(C)=O)C4)cc3C2=O)C1
• InChI: InChI=1S/C24H20N2O3.C23H21N5O3.C22H19ClN4O2.C21H26N4O3.C21H28N4O2.C20H24N4O3.C19H22N4O3/c1-2-22(28)25-13-18(14-25)26-12-17-8-7-16(11-20(17)24(26)29)23-19-6-4-3-5-15(19)9-10-21(23)27;1-3-20(29)27-9-14(10-27)28-11-18-15(22(24)30)6-13(7-16(18)23(28)31)21-12(2)4-5-19-17(21)8-25-26-19;1-3-20(28)26-10-14(11-26)27-9-13-6-18(23)16(7-15(13)22(27)29)21-12(2)4-5-19-17(21)8-24-25-19;1-4-19(26)24-12-17(13-24)25-10-15-6-5-14(9-18(15)21(25)28)20(27)23-8-7-16(11-23)22(2)3;1-4-20(26)24-13-18(14-24)25-11-15-7-8-16(10-19(15)21(25)27)23-9-5-6-17(12-23)22(2)3;1-3-19(26)23-11-17(12-23)24-9-14-4-5-15(8-18(14)20(24)27)21-16-6-7-22(10-16)13(2)25;1-2-17(24)22-10-15(11-22)23-8-13-4-3-12(7-16(13)19(23)26)18(25)21-6-5-14(20)9-21/h2-11,18,27H,1,12-14H2;3-8,14H,1,9-11H2,2H3,(H2,24,30)(H,25,26);3-8,14H,1,9-11H2,2H3,(H,24,25);4-6,9,16-17H,1,7-8,10-13H2,2-3H3;4,7-8,10,17-18H,1,5-6,9,11-14H2,2-3H3;3-5,8,16-17,21H,1,6-7,9-12H2,2H3;2-4,7,14-15H,1,5-6,8-11,20H2
• InChIKey: YZFXMLRZOJODJR-UHFFFAOYSA-N
• XLogP: 12.77
• TPSA: 513.72 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 26
• Rotatable Bonds: 25
• Heavy Atoms: 197
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2680.55
LogP ≤ 5	12.77
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[(1-acetylpyrrolidin-3-yl)amino]-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-(3-aminopyrrolidine-1-carbonyl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;5-chloro-6-(5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-[3-(dimethylamino)piperidin-1-yl]-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-[3-(dimethylamino)pyrrolidine-1-carbonyl]-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-(2-hydroxynaphthalen-1-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-(5-methyl-1H-indazol-4-yl)-1-oxo-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindole-4-carboxamide?

The IUPAC name of 6-[(1-acetylpyrrolidin-3-yl)amino]-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-(3-aminopyrrolidine-1-carbonyl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;5-chloro-6-(5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-[3-(dimethylamino)piperidin-1-yl]-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-[3-(dimethylamino)pyrrolidine-1-carbonyl]-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-(2-hydroxynaphthalen-1-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-(5-methyl-1H-indazol-4-yl)-1-oxo-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindole-4-carboxamide (CID 162056383) is 6-[(1-acetylpyrrolidin-3-yl)amino]-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-(3-aminopyrrolidine-1-carbonyl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;5-chloro-6-(5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-[3-(dimethylamino)piperidin-1-yl]-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-[3-(dimethylamino)pyrrolidine-1-carbonyl]-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-(2-hydroxynaphthalen-1-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-(5-methyl-1H-indazol-4-yl)-1-oxo-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindole-4-carboxamide.

What is the SMILES notation for 6-[(1-acetylpyrrolidin-3-yl)amino]-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-(3-aminopyrrolidine-1-carbonyl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;5-chloro-6-(5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-[3-(dimethylamino)piperidin-1-yl]-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-[3-(dimethylamino)pyrrolidine-1-carbonyl]-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-(2-hydroxynaphthalen-1-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-(5-methyl-1H-indazol-4-yl)-1-oxo-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindole-4-carboxamide?

The canonical SMILES for 6-[(1-acetylpyrrolidin-3-yl)amino]-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-(3-aminopyrrolidine-1-carbonyl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;5-chloro-6-(5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-[3-(dimethylamino)piperidin-1-yl]-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-[3-(dimethylamino)pyrrolidine-1-carbonyl]-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-(2-hydroxynaphthalen-1-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-(5-methyl-1H-indazol-4-yl)-1-oxo-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindole-4-carboxamide is C=CC(=O)N1CC(N2Cc3c(C(N)=O)cc(-c4c(C)ccc5[nH]ncc45)cc3C2=O)C1.C=CC(=O)N1CC(N2Cc3cc(Cl)c(-c4c(C)ccc5[nH]ncc45)cc3C2=O)C1.C=CC(=O)N1CC(N2Cc3ccc(-c4c(O)ccc5ccccc45)cc3C2=O)C1.C=CC(=O)N1CC(N2Cc3ccc(C(=O)N4CCC(N(C)C)C4)cc3C2=O)C1.C=CC(=O)N1CC(N2Cc3ccc(C(=O)N4CCC(N)C4)cc3C2=O)C1.C=CC(=O)N1CC(N2Cc3ccc(N4CCCC(N(C)C)C4)cc3C2=O)C1.C=CC(=O)N1CC(N2Cc3ccc(NC4CCN(C(C)=O)C4)cc3C2=O)C1.

What is the InChIKey of 6-[(1-acetylpyrrolidin-3-yl)amino]-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-(3-aminopyrrolidine-1-carbonyl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;5-chloro-6-(5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-[3-(dimethylamino)piperidin-1-yl]-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-[3-(dimethylamino)pyrrolidine-1-carbonyl]-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-(2-hydroxynaphthalen-1-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-(5-methyl-1H-indazol-4-yl)-1-oxo-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindole-4-carboxamide?

The InChIKey is YZFXMLRZOJODJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N2O3.C23H21N5O3.C22H19ClN4O2.C21H26N4O3.C21H28N4O2.C20H24N4O3.C19H22N4O3/c1-2-22(28)25-13-18(14-25)26-12-17-8-7-16(11-20(17)24(26)29)23-19-6-4-3-5-15(19)9-10-21(23)27;1-3-20(29)27-9-14(10-27)28-11-18-15(22(24)30)6-13(7-16(18)23(28)31)21-12(2)4-5-19-17(21)8-25-26-19;1-3-20(28)26-10-14(11-26)27-9-13-6-18(23)16(7-15(13)22(27)29)21-12(2)4-5-19-17(21)8-24-25-19;1-4-19(26)24-12-17(13-24)25-10-15-6-5-14(9-18(15)21(25)28)20(27)23-8-7-16(11-23)22(2)3;1-4-20(26)24-13-18(14-24)25-11-15-7-8-16(10-19(15)21(25)27)23-9-5-6-17(12-23)22(2)3;1-3-19(26)23-11-17(12-23)24-9-14-4-5-15(8-18(14)20(24)27)21-16-6-7-22(10-16)13(2)25;1-2-17(24)22-10-15(11-22)23-8-13-4-3-12(7-16(13)19(23)26)18(25)21-6-5-14(20)9-21/h2-11,18,27H,1,12-14H2;3-8,14H,1,9-11H2,2H3,(H2,24,30)(H,25,26);3-8,14H,1,9-11H2,2H3,(H,24,25);4-6,9,16-17H,1,7-8,10-13H2,2-3H3;4,7-8,10,17-18H,1,5-6,9,11-14H2,2-3H3;3-5,8,16-17,21H,1,6-7,9-12H2,2H3;2-4,7,14-15H,1,5-6,8-11,20H2.

What are the key properties of 6-[(1-acetylpyrrolidin-3-yl)amino]-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-(3-aminopyrrolidine-1-carbonyl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;5-chloro-6-(5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-[3-(dimethylamino)piperidin-1-yl]-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-[3-(dimethylamino)pyrrolidine-1-carbonyl]-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-(2-hydroxynaphthalen-1-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-(5-methyl-1H-indazol-4-yl)-1-oxo-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindole-4-carboxamide?

6-[(1-acetylpyrrolidin-3-yl)amino]-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-(3-aminopyrrolidine-1-carbonyl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;5-chloro-6-(5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-[3-(dimethylamino)piperidin-1-yl]-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-[3-(dimethylamino)pyrrolidine-1-carbonyl]-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-(2-hydroxynaphthalen-1-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-(5-methyl-1H-indazol-4-yl)-1-oxo-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindole-4-carboxamide has a molecular weight of 2680.55 g/mol, XLogP of 12.77, 25 rotatable bonds, 6 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(1-acetylpyrrolidin-3-yl)amino]-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-(3-aminopyrrolidine-1-carbonyl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;5-chloro-6-(5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-[3-(dimethylamino)piperidin-1-yl]-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-[3-(dimethylamino)pyrrolidine-1-carbonyl]-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-(2-hydroxynaphthalen-1-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;6-(5-methyl-1H-indazol-4-yl)-1-oxo-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindole-4-carboxamide is sourced from PubChem (CID 162056383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).