2-(1-buta-1,3-dien-2-ylpyrrolidin-3-yl)-6-(5-methyl-1H-indazol-4-yl)-1-oxo-3H-isoindole-4-carboxamide;6-(2-fluoro-6-hydroxyphenyl)-1-oxo-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindole-4-carboxamide;2-(3-hydroxynaphthalen-1-yl)-6-(1-prop-2-enoylazetidin-3-yl)-5H-pyrrolo[3,4-b]pyridin-7-one;6-(4-isocyanophenyl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;4-[3-oxo-2-(1-prop-2-enoylazetidin-3-yl)-1H-isoindol-5-yl]benzamide;3-oxo-2-(1-prop-2-enoylazetidin-3-yl)-N-(1H-pyrazol-4-yl)-1H-isoindole-5-carboxamide

C129H115FN22O17 — CID 160853861

About 2-(1-buta-1,3-dien-2-ylpyrrolidin-3-yl)-6-(5-methyl-1H-indazol-4-yl)-1-oxo-3H-isoindole-4-carboxamide;6-(2-fluoro-6-hydroxyphenyl)-1-oxo-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindole-4-carboxamide;2-(3-hydroxynaphthalen-1-yl)-6-(1-prop-2-enoylazetidin-3-yl)-5H-pyrrolo[3,4-b]pyridin-7-one;6-(4-isocyanophenyl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;4-[3-oxo-2-(1-prop-2-enoylazetidin-3-yl)-1H-isoindol-5-yl]benzamide;3-oxo-2-(1-prop-2-enoylazetidin-3-yl)-N-(1H-pyrazol-4-yl)-1H-isoindole-5-carboxamide

2-(1-buta-1,3-dien-2-ylpyrrolidin-3-yl)-6-(5-methyl-1H-indazol-4-yl)-1-oxo-3H-isoindole-4-carboxamide;6-(2-fluoro-6-hydroxyphenyl)-1-oxo-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindole-4-carboxamide;2-(3-hydroxynaphthalen-1-yl)-6-(1-prop-2-enoylazetidin-3-yl)-5H-pyrrolo[3,4-b]pyridin-7-one;6-(4-isocyanophenyl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;4-[3-oxo-2-(1-prop-2-enoylazetidin-3-yl)-1H-isoindol-5-yl]benzamide;3-oxo-2-(1-prop-2-enoylazetidin-3-yl)-N-(1H-pyrazol-4-yl)-1H-isoindole-5-carboxamide (PubChem CID 160853861) has the molecular formula C129H115FN22O17 and a molecular weight of 2264.47 g/mol. Its IUPAC name is 2-(1-buta-1,3-dien-2-ylpyrrolidin-3-yl)-6-(5-methyl-1H-indazol-4-yl)-1-oxo-3H-isoindole-4-carboxamide;6-(2-fluoro-6-hydroxyphenyl)-1-oxo-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindole-4-carboxamide;2-(3-hydroxynaphthalen-1-yl)-6-(1-prop-2-enoylazetidin-3-yl)-5H-pyrrolo[3,4-b]pyridin-7-one;6-(4-isocyanophenyl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;4-[3-oxo-2-(1-prop-2-enoylazetidin-3-yl)-1H-isoindol-5-yl]benzamide;3-oxo-2-(1-prop-2-enoylazetidin-3-yl)-N-(1H-pyrazol-4-yl)-1H-isoindole-5-carboxamide.

Molecular Properties

• Compound Name: 2-(1-buta-1,3-dien-2-ylpyrrolidin-3-yl)-6-(5-methyl-1H-indazol-4-yl)-1-oxo-3H-isoindole-4-carboxamide;6-(2-fluoro-6-hydroxyphenyl)-1-oxo-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindole-4-carboxamide;2-(3-hydroxynaphthalen-1-yl)-6-(1-prop-2-enoylazetidin-3-yl)-5H-pyrrolo[3,4-b]pyridin-7-one;6-(4-isocyanophenyl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;4-[3-oxo-2-(1-prop-2-enoylazetidin-3-yl)-1H-isoindol-5-yl]benzamide;3-oxo-2-(1-prop-2-enoylazetidin-3-yl)-N-(1H-pyrazol-4-yl)-1H-isoindole-5-carboxamide
• PubChem CID: 160853861
• Molecular Formula: C129H115FN22O17
• Molecular Weight: 2264.47 g/mol
• Exact Mass: 2262.88
• IUPAC Name: 2-(1-buta-1,3-dien-2-ylpyrrolidin-3-yl)-6-(5-methyl-1H-indazol-4-yl)-1-oxo-3H-isoindole-4-carboxamide;6-(2-fluoro-6-hydroxyphenyl)-1-oxo-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindole-4-carboxamide;2-(3-hydroxynaphthalen-1-yl)-6-(1-prop-2-enoylazetidin-3-yl)-5H-pyrrolo[3,4-b]pyridin-7-one;6-(4-isocyanophenyl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;4-[3-oxo-2-(1-prop-2-enoylazetidin-3-yl)-1H-isoindol-5-yl]benzamide;3-oxo-2-(1-prop-2-enoylazetidin-3-yl)-N-(1H-pyrazol-4-yl)-1H-isoindole-5-carboxamide
• SMILES: C=CC(=C)N1CCC(N2Cc3c(C(N)=O)cc(-c4c(C)ccc5[nH]ncc45)cc3C2=O)C1.C=CC(=O)N1CC(N2Cc3c(C(N)=O)cc(-c4c(O)cccc4F)cc3C2=O)C1.C=CC(=O)N1CC(N2Cc3ccc(-c4cc(O)cc5ccccc45)nc3C2=O)C1.C=CC(=O)N1CC(N2Cc3ccc(-c4ccc(C(N)=O)cc4)cc3C2=O)C1.C=CC(=O)N1CC(N2Cc3ccc(C(=O)Nc4cn[nH]c4)cc3C2=O)C1.[C-]#[N+]c1ccc(-c2ccc3c(c2)C(=O)N(C2CN(C(=O)C=C)C2)C3)cc1
• InChI: InChI=1S/C25H25N5O2.C23H19N3O3.C21H18FN3O4.C21H19N3O3.C21H17N3O2.C18H17N5O3/c1-4-15(3)29-8-7-17(12-29)30-13-21-18(24(26)31)9-16(10-19(21)25(30)32)23-14(2)5-6-22-20(23)11-27-28-22;1-2-21(28)25-12-16(13-25)26-11-15-7-8-20(24-22(15)23(26)29)19-10-17(27)9-14-5-3-4-6-18(14)19;1-2-18(27)24-8-12(9-24)25-10-15-13(20(23)28)6-11(7-14(15)21(25)29)19-16(22)4-3-5-17(19)26;1-2-19(25)23-11-17(12-23)24-10-16-8-7-15(9-18(16)21(24)27)13-3-5-14(6-4-13)20(22)26;1-3-20(25)23-12-18(13-23)24-11-16-5-4-15(10-19(16)21(24)26)14-6-8-17(22-2)9-7-14;1-2-16(24)22-9-14(10-22)23-8-12-4-3-11(5-15(12)18(23)26)17(25)21-13-6-19-20-7-13/h4-6,9-11,17H,1,3,7-8,12-13H2,2H3,(H2,26,31)(H,27,28);2-10,16,27H,1,11-13H2;2-7,12,26H,1,8-10H2,(H2,23,28);2-9,17H,1,10-12H2,(H2,22,26);3-10,18H,1,11-13H2;2-7,14H,1,8-10H2,(H,19,20)(H,21,25)
• InChIKey: SJPOERYYXFRZEQ-UHFFFAOYSA-N
• XLogP: 14.05
• TPSA: 500.09 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 21
• Rotatable Bonds: 23
• Heavy Atoms: 169
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2264.47
LogP ≤ 5	14.05
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(1-buta-1,3-dien-2-ylpyrrolidin-3-yl)-6-(5-methyl-1H-indazol-4-yl)-1-oxo-3H-isoindole-4-carboxamide;6-(2-fluoro-6-hydroxyphenyl)-1-oxo-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindole-4-carboxamide;2-(3-hydroxynaphthalen-1-yl)-6-(1-prop-2-enoylazetidin-3-yl)-5H-pyrrolo[3,4-b]pyridin-7-one;6-(4-isocyanophenyl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;4-[3-oxo-2-(1-prop-2-enoylazetidin-3-yl)-1H-isoindol-5-yl]benzamide;3-oxo-2-(1-prop-2-enoylazetidin-3-yl)-N-(1H-pyrazol-4-yl)-1H-isoindole-5-carboxamide?

The IUPAC name of 2-(1-buta-1,3-dien-2-ylpyrrolidin-3-yl)-6-(5-methyl-1H-indazol-4-yl)-1-oxo-3H-isoindole-4-carboxamide;6-(2-fluoro-6-hydroxyphenyl)-1-oxo-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindole-4-carboxamide;2-(3-hydroxynaphthalen-1-yl)-6-(1-prop-2-enoylazetidin-3-yl)-5H-pyrrolo[3,4-b]pyridin-7-one;6-(4-isocyanophenyl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;4-[3-oxo-2-(1-prop-2-enoylazetidin-3-yl)-1H-isoindol-5-yl]benzamide;3-oxo-2-(1-prop-2-enoylazetidin-3-yl)-N-(1H-pyrazol-4-yl)-1H-isoindole-5-carboxamide (CID 160853861) is 2-(1-buta-1,3-dien-2-ylpyrrolidin-3-yl)-6-(5-methyl-1H-indazol-4-yl)-1-oxo-3H-isoindole-4-carboxamide;6-(2-fluoro-6-hydroxyphenyl)-1-oxo-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindole-4-carboxamide;2-(3-hydroxynaphthalen-1-yl)-6-(1-prop-2-enoylazetidin-3-yl)-5H-pyrrolo[3,4-b]pyridin-7-one;6-(4-isocyanophenyl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;4-[3-oxo-2-(1-prop-2-enoylazetidin-3-yl)-1H-isoindol-5-yl]benzamide;3-oxo-2-(1-prop-2-enoylazetidin-3-yl)-N-(1H-pyrazol-4-yl)-1H-isoindole-5-carboxamide.

What is the SMILES notation for 2-(1-buta-1,3-dien-2-ylpyrrolidin-3-yl)-6-(5-methyl-1H-indazol-4-yl)-1-oxo-3H-isoindole-4-carboxamide;6-(2-fluoro-6-hydroxyphenyl)-1-oxo-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindole-4-carboxamide;2-(3-hydroxynaphthalen-1-yl)-6-(1-prop-2-enoylazetidin-3-yl)-5H-pyrrolo[3,4-b]pyridin-7-one;6-(4-isocyanophenyl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;4-[3-oxo-2-(1-prop-2-enoylazetidin-3-yl)-1H-isoindol-5-yl]benzamide;3-oxo-2-(1-prop-2-enoylazetidin-3-yl)-N-(1H-pyrazol-4-yl)-1H-isoindole-5-carboxamide?

The canonical SMILES for 2-(1-buta-1,3-dien-2-ylpyrrolidin-3-yl)-6-(5-methyl-1H-indazol-4-yl)-1-oxo-3H-isoindole-4-carboxamide;6-(2-fluoro-6-hydroxyphenyl)-1-oxo-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindole-4-carboxamide;2-(3-hydroxynaphthalen-1-yl)-6-(1-prop-2-enoylazetidin-3-yl)-5H-pyrrolo[3,4-b]pyridin-7-one;6-(4-isocyanophenyl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;4-[3-oxo-2-(1-prop-2-enoylazetidin-3-yl)-1H-isoindol-5-yl]benzamide;3-oxo-2-(1-prop-2-enoylazetidin-3-yl)-N-(1H-pyrazol-4-yl)-1H-isoindole-5-carboxamide is C=CC(=C)N1CCC(N2Cc3c(C(N)=O)cc(-c4c(C)ccc5[nH]ncc45)cc3C2=O)C1.C=CC(=O)N1CC(N2Cc3c(C(N)=O)cc(-c4c(O)cccc4F)cc3C2=O)C1.C=CC(=O)N1CC(N2Cc3ccc(-c4cc(O)cc5ccccc45)nc3C2=O)C1.C=CC(=O)N1CC(N2Cc3ccc(-c4ccc(C(N)=O)cc4)cc3C2=O)C1.C=CC(=O)N1CC(N2Cc3ccc(C(=O)Nc4cn[nH]c4)cc3C2=O)C1.[C-]#[N+]c1ccc(-c2ccc3c(c2)C(=O)N(C2CN(C(=O)C=C)C2)C3)cc1.

What is the InChIKey of 2-(1-buta-1,3-dien-2-ylpyrrolidin-3-yl)-6-(5-methyl-1H-indazol-4-yl)-1-oxo-3H-isoindole-4-carboxamide;6-(2-fluoro-6-hydroxyphenyl)-1-oxo-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindole-4-carboxamide;2-(3-hydroxynaphthalen-1-yl)-6-(1-prop-2-enoylazetidin-3-yl)-5H-pyrrolo[3,4-b]pyridin-7-one;6-(4-isocyanophenyl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;4-[3-oxo-2-(1-prop-2-enoylazetidin-3-yl)-1H-isoindol-5-yl]benzamide;3-oxo-2-(1-prop-2-enoylazetidin-3-yl)-N-(1H-pyrazol-4-yl)-1H-isoindole-5-carboxamide?

The InChIKey is SJPOERYYXFRZEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O2.C23H19N3O3.C21H18FN3O4.C21H19N3O3.C21H17N3O2.C18H17N5O3/c1-4-15(3)29-8-7-17(12-29)30-13-21-18(24(26)31)9-16(10-19(21)25(30)32)23-14(2)5-6-22-20(23)11-27-28-22;1-2-21(28)25-12-16(13-25)26-11-15-7-8-20(24-22(15)23(26)29)19-10-17(27)9-14-5-3-4-6-18(14)19;1-2-18(27)24-8-12(9-24)25-10-15-13(20(23)28)6-11(7-14(15)21(25)29)19-16(22)4-3-5-17(19)26;1-2-19(25)23-11-17(12-23)24-10-16-8-7-15(9-18(16)21(24)27)13-3-5-14(6-4-13)20(22)26;1-3-20(25)23-12-18(13-23)24-11-16-5-4-15(10-19(16)21(24)26)14-6-8-17(22-2)9-7-14;1-2-16(24)22-9-14(10-22)23-8-12-4-3-11(5-15(12)18(23)26)17(25)21-13-6-19-20-7-13/h4-6,9-11,17H,1,3,7-8,12-13H2,2H3,(H2,26,31)(H,27,28);2-10,16,27H,1,11-13H2;2-7,12,26H,1,8-10H2,(H2,23,28);2-9,17H,1,10-12H2,(H2,22,26);3-10,18H,1,11-13H2;2-7,14H,1,8-10H2,(H,19,20)(H,21,25).

What are the key properties of 2-(1-buta-1,3-dien-2-ylpyrrolidin-3-yl)-6-(5-methyl-1H-indazol-4-yl)-1-oxo-3H-isoindole-4-carboxamide;6-(2-fluoro-6-hydroxyphenyl)-1-oxo-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindole-4-carboxamide;2-(3-hydroxynaphthalen-1-yl)-6-(1-prop-2-enoylazetidin-3-yl)-5H-pyrrolo[3,4-b]pyridin-7-one;6-(4-isocyanophenyl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;4-[3-oxo-2-(1-prop-2-enoylazetidin-3-yl)-1H-isoindol-5-yl]benzamide;3-oxo-2-(1-prop-2-enoylazetidin-3-yl)-N-(1H-pyrazol-4-yl)-1H-isoindole-5-carboxamide?

2-(1-buta-1,3-dien-2-ylpyrrolidin-3-yl)-6-(5-methyl-1H-indazol-4-yl)-1-oxo-3H-isoindole-4-carboxamide;6-(2-fluoro-6-hydroxyphenyl)-1-oxo-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindole-4-carboxamide;2-(3-hydroxynaphthalen-1-yl)-6-(1-prop-2-enoylazetidin-3-yl)-5H-pyrrolo[3,4-b]pyridin-7-one;6-(4-isocyanophenyl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;4-[3-oxo-2-(1-prop-2-enoylazetidin-3-yl)-1H-isoindol-5-yl]benzamide;3-oxo-2-(1-prop-2-enoylazetidin-3-yl)-N-(1H-pyrazol-4-yl)-1H-isoindole-5-carboxamide has a molecular weight of 2264.47 g/mol, XLogP of 14.05, 23 rotatable bonds, 8 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1-buta-1,3-dien-2-ylpyrrolidin-3-yl)-6-(5-methyl-1H-indazol-4-yl)-1-oxo-3H-isoindole-4-carboxamide;6-(2-fluoro-6-hydroxyphenyl)-1-oxo-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindole-4-carboxamide;2-(3-hydroxynaphthalen-1-yl)-6-(1-prop-2-enoylazetidin-3-yl)-5H-pyrrolo[3,4-b]pyridin-7-one;6-(4-isocyanophenyl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one;4-[3-oxo-2-(1-prop-2-enoylazetidin-3-yl)-1H-isoindol-5-yl]benzamide;3-oxo-2-(1-prop-2-enoylazetidin-3-yl)-N-(1H-pyrazol-4-yl)-1H-isoindole-5-carboxamide is sourced from PubChem (CID 160853861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).