4-[2-(1-benzofuran-2-yl)ethoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;4-(1,3-benzothiazol-2-ylmethoxy)-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;4-[(4-isocyanophenyl)methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;4-[(4-methylcyclohexyl)methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one

C90H88N10O13S — CID 159675085

About 4-[2-(1-benzofuran-2-yl)ethoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;4-(1,3-benzothiazol-2-ylmethoxy)-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;4-[(4-isocyanophenyl)methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;4-[(4-methylcyclohexyl)methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one

4-[2-(1-benzofuran-2-yl)ethoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;4-(1,3-benzothiazol-2-ylmethoxy)-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;4-[(4-isocyanophenyl)methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;4-[(4-methylcyclohexyl)methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one (PubChem CID 159675085) has the molecular formula C90H88N10O13S and a molecular weight of 1549.82 g/mol. Its IUPAC name is 4-[2-(1-benzofuran-2-yl)ethoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;4-(1,3-benzothiazol-2-ylmethoxy)-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;4-[(4-isocyanophenyl)methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;4-[(4-methylcyclohexyl)methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one.

Molecular Properties

• Compound Name: 4-[2-(1-benzofuran-2-yl)ethoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;4-(1,3-benzothiazol-2-ylmethoxy)-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;4-[(4-isocyanophenyl)methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;4-[(4-methylcyclohexyl)methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one
• PubChem CID: 159675085
• Molecular Formula: C90H88N10O13S
• Molecular Weight: 1549.82 g/mol
• Exact Mass: 1548.63
• IUPAC Name: 4-[2-(1-benzofuran-2-yl)ethoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;4-(1,3-benzothiazol-2-ylmethoxy)-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;4-[(4-isocyanophenyl)methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;4-[(4-methylcyclohexyl)methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one
• SMILES: C=C1CCC(N2Cc3c(OCC4CCC(C)CC4)cccc3C2=O)C(=O)N1.C=C1CCC(N2Cc3c(OCCc4cc5ccccc5o4)cccc3C2=O)C(=O)N1.C=C1CCC(N2Cc3c(OCc4nc5ccccc5s4)cccc3C2=O)C(=O)N1.[C-]#[N+]c1ccc(COc2cccc3c2CN(C2CCC(=C)NC2=O)C3=O)cc1
• InChI: InChI=1S/C24H22N2O4.C22H19N3O3S.C22H19N3O3.C22H28N2O3/c1-15-9-10-20(23(27)25-15)26-14-19-18(24(26)28)6-4-8-22(19)29-12-11-17-13-16-5-2-3-7-21(16)30-17;1-13-9-10-17(21(26)23-13)25-11-15-14(22(25)27)5-4-7-18(15)28-12-20-24-16-6-2-3-8-19(16)29-20;1-14-6-11-19(21(26)24-14)25-12-18-17(22(25)27)4-3-5-20(18)28-13-15-7-9-16(23-2)10-8-15;1-14-6-9-16(10-7-14)13-27-20-5-3-4-17-18(20)12-24(22(17)26)19-11-8-15(2)23-21(19)25/h2-8,13,20H,1,9-12,14H2,(H,25,27);2-8,17H,1,9-12H2,(H,23,26);3-5,7-10,19H,1,6,11-13H2,(H,24,26);3-5,14,16,19H,2,6-13H2,1H3,(H,23,25)
• InChIKey: MUMNTXAWAPPQON-UHFFFAOYSA-N
• XLogP: 14.63
• TPSA: 264.95 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 17
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1549.82
LogP ≤ 5	14.63
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-(1-benzofuran-2-yl)ethoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;4-(1,3-benzothiazol-2-ylmethoxy)-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;4-[(4-isocyanophenyl)methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;4-[(4-methylcyclohexyl)methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one?

The IUPAC name of 4-[2-(1-benzofuran-2-yl)ethoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;4-(1,3-benzothiazol-2-ylmethoxy)-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;4-[(4-isocyanophenyl)methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;4-[(4-methylcyclohexyl)methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one (CID 159675085) is 4-[2-(1-benzofuran-2-yl)ethoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;4-(1,3-benzothiazol-2-ylmethoxy)-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;4-[(4-isocyanophenyl)methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;4-[(4-methylcyclohexyl)methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one.

What is the SMILES notation for 4-[2-(1-benzofuran-2-yl)ethoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;4-(1,3-benzothiazol-2-ylmethoxy)-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;4-[(4-isocyanophenyl)methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;4-[(4-methylcyclohexyl)methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one?

The canonical SMILES for 4-[2-(1-benzofuran-2-yl)ethoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;4-(1,3-benzothiazol-2-ylmethoxy)-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;4-[(4-isocyanophenyl)methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;4-[(4-methylcyclohexyl)methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one is C=C1CCC(N2Cc3c(OCC4CCC(C)CC4)cccc3C2=O)C(=O)N1.C=C1CCC(N2Cc3c(OCCc4cc5ccccc5o4)cccc3C2=O)C(=O)N1.C=C1CCC(N2Cc3c(OCc4nc5ccccc5s4)cccc3C2=O)C(=O)N1.[C-]#[N+]c1ccc(COc2cccc3c2CN(C2CCC(=C)NC2=O)C3=O)cc1.

What is the InChIKey of 4-[2-(1-benzofuran-2-yl)ethoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;4-(1,3-benzothiazol-2-ylmethoxy)-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;4-[(4-isocyanophenyl)methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;4-[(4-methylcyclohexyl)methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one?

The InChIKey is MUMNTXAWAPPQON-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O4.C22H19N3O3S.C22H19N3O3.C22H28N2O3/c1-15-9-10-20(23(27)25-15)26-14-19-18(24(26)28)6-4-8-22(19)29-12-11-17-13-16-5-2-3-7-21(16)30-17;1-13-9-10-17(21(26)23-13)25-11-15-14(22(25)27)5-4-7-18(15)28-12-20-24-16-6-2-3-8-19(16)29-20;1-14-6-11-19(21(26)24-14)25-12-18-17(22(25)27)4-3-5-20(18)28-13-15-7-9-16(23-2)10-8-15;1-14-6-9-16(10-7-14)13-27-20-5-3-4-17-18(20)12-24(22(17)26)19-11-8-15(2)23-21(19)25/h2-8,13,20H,1,9-12,14H2,(H,25,27);2-8,17H,1,9-12H2,(H,23,26);3-5,7-10,19H,1,6,11-13H2,(H,24,26);3-5,14,16,19H,2,6-13H2,1H3,(H,23,25).

What are the key properties of 4-[2-(1-benzofuran-2-yl)ethoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;4-(1,3-benzothiazol-2-ylmethoxy)-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;4-[(4-isocyanophenyl)methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;4-[(4-methylcyclohexyl)methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one?

4-[2-(1-benzofuran-2-yl)ethoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;4-(1,3-benzothiazol-2-ylmethoxy)-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;4-[(4-isocyanophenyl)methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;4-[(4-methylcyclohexyl)methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one has a molecular weight of 1549.82 g/mol, XLogP of 14.63, 17 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(1-benzofuran-2-yl)ethoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;4-(1,3-benzothiazol-2-ylmethoxy)-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;4-[(4-isocyanophenyl)methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;4-[(4-methylcyclohexyl)methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one is sourced from PubChem (CID 159675085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).