1-[3-(1-benzofuran-5-yl)-1H-isoindol-5-yl]-2-[(3S)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]ethanone;1-[3-(1-benzothiophen-5-yl)-1H-isoindol-5-yl]-2-[(3S)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]ethanone;N-[2-hydroxy-5-[6-[2-[(3S)-1-[(2-methoxyphenyl)methyl]piperidin-3-yl]acetyl]-3H-isoindol-1-yl]phenyl]acetamide;1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]-2-[(3S)-1-[(2-propoxyphenyl)methyl]piperidin-3-yl]ethanone

C124H126F2N10O11S — CID 159433989

About 1-[3-(1-benzofuran-5-yl)-1H-isoindol-5-yl]-2-[(3S)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]ethanone;1-[3-(1-benzothiophen-5-yl)-1H-isoindol-5-yl]-2-[(3S)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]ethanone;N-[2-hydroxy-5-[6-[2-[(3S)-1-[(2-methoxyphenyl)methyl]piperidin-3-yl]acetyl]-3H-isoindol-1-yl]phenyl]acetamide;1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]-2-[(3S)-1-[(2-propoxyphenyl)methyl]piperidin-3-yl]ethanone

1-[3-(1-benzofuran-5-yl)-1H-isoindol-5-yl]-2-[(3S)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]ethanone;1-[3-(1-benzothiophen-5-yl)-1H-isoindol-5-yl]-2-[(3S)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]ethanone;N-[2-hydroxy-5-[6-[2-[(3S)-1-[(2-methoxyphenyl)methyl]piperidin-3-yl]acetyl]-3H-isoindol-1-yl]phenyl]acetamide;1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]-2-[(3S)-1-[(2-propoxyphenyl)methyl]piperidin-3-yl]ethanone (PubChem CID 159433989) has the molecular formula C124H126F2N10O11S and a molecular weight of 2002.49 g/mol. Its IUPAC name is 1-[3-(1-benzofuran-5-yl)-1H-isoindol-5-yl]-2-[(3S)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]ethanone;1-[3-(1-benzothiophen-5-yl)-1H-isoindol-5-yl]-2-[(3S)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]ethanone;N-[2-hydroxy-5-[6-[2-[(3S)-1-[(2-methoxyphenyl)methyl]piperidin-3-yl]acetyl]-3H-isoindol-1-yl]phenyl]acetamide;1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]-2-[(3S)-1-[(2-propoxyphenyl)methyl]piperidin-3-yl]ethanone.

Molecular Properties

• Compound Name: 1-[3-(1-benzofuran-5-yl)-1H-isoindol-5-yl]-2-[(3S)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]ethanone;1-[3-(1-benzothiophen-5-yl)-1H-isoindol-5-yl]-2-[(3S)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]ethanone;N-[2-hydroxy-5-[6-[2-[(3S)-1-[(2-methoxyphenyl)methyl]piperidin-3-yl]acetyl]-3H-isoindol-1-yl]phenyl]acetamide;1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]-2-[(3S)-1-[(2-propoxyphenyl)methyl]piperidin-3-yl]ethanone
• PubChem CID: 159433989
• Molecular Formula: C124H126F2N10O11S
• Molecular Weight: 2002.49 g/mol
• Exact Mass: 2000.93
• IUPAC Name: 1-[3-(1-benzofuran-5-yl)-1H-isoindol-5-yl]-2-[(3S)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]ethanone;1-[3-(1-benzothiophen-5-yl)-1H-isoindol-5-yl]-2-[(3S)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]ethanone;N-[2-hydroxy-5-[6-[2-[(3S)-1-[(2-methoxyphenyl)methyl]piperidin-3-yl]acetyl]-3H-isoindol-1-yl]phenyl]acetamide;1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]-2-[(3S)-1-[(2-propoxyphenyl)methyl]piperidin-3-yl]ethanone
• SMILES: CCCOc1ccccc1CN1CCC[C@@H](CC(=O)c2ccc3c(c2)C(c2ccnc(C)c2)=NC3)C1.COc1cccc(F)c1CN1CCC[C@@H](CC(=O)c2ccc3c(c2)C(c2ccc4occc4c2)=NC3)C1.COc1cccc(F)c1CN1CCC[C@@H](CC(=O)c2ccc3c(c2)C(c2ccc4sccc4c2)=NC3)C1.COc1ccccc1CN1CCC[C@@H](CC(=O)c2ccc3c(c2)C(c2ccc(O)c(NC(C)=O)c2)=NC3)C1
• InChI: InChI=1S/C31H29FN2O3.C31H29FN2O2S.C31H33N3O4.C31H35N3O2/c1-36-30-6-2-5-27(32)26(30)19-34-12-3-4-20(18-34)14-28(35)21-7-8-24-17-33-31(25(24)16-21)23-9-10-29-22(15-23)11-13-37-29;1-36-29-6-2-5-27(32)26(29)19-34-12-3-4-20(18-34)14-28(35)21-7-8-24-17-33-31(25(24)16-21)23-9-10-30-22(15-23)11-13-37-30;1-20(35)33-27-16-23(11-12-28(27)36)31-26-15-22(9-10-24(26)17-32-31)29(37)14-21-6-5-13-34(18-21)19-25-7-3-4-8-30(25)38-2;1-3-15-36-30-9-5-4-8-27(30)21-34-14-6-7-23(20-34)17-29(35)24-10-11-26-19-33-31(28(26)18-24)25-12-13-32-22(2)16-25/h2*2,5-11,13,15-16,20H,3-4,12,14,17-19H2,1H3;3-4,7-12,15-16,21,36H,5-6,13-14,17-19H2,1-2H3,(H,33,35);4-5,8-13,16,18,23H,3,6-7,14-15,17,19-21H2,1-2H3/t2*20-;21-;23-/m0000/s1
• InChIKey: LRIKTDQVHOQRMJ-VGMZYXCSSA-N
• XLogP: 24.51
• TPSA: 242.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 21
• Rotatable Bonds: 31
• Heavy Atoms: 148
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2002.49
LogP ≤ 5	24.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1-benzofuran-5-yl)-1H-isoindol-5-yl]-2-[(3S)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]ethanone;1-[3-(1-benzothiophen-5-yl)-1H-isoindol-5-yl]-2-[(3S)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]ethanone;N-[2-hydroxy-5-[6-[2-[(3S)-1-[(2-methoxyphenyl)methyl]piperidin-3-yl]acetyl]-3H-isoindol-1-yl]phenyl]acetamide;1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]-2-[(3S)-1-[(2-propoxyphenyl)methyl]piperidin-3-yl]ethanone?

The IUPAC name of 1-[3-(1-benzofuran-5-yl)-1H-isoindol-5-yl]-2-[(3S)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]ethanone;1-[3-(1-benzothiophen-5-yl)-1H-isoindol-5-yl]-2-[(3S)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]ethanone;N-[2-hydroxy-5-[6-[2-[(3S)-1-[(2-methoxyphenyl)methyl]piperidin-3-yl]acetyl]-3H-isoindol-1-yl]phenyl]acetamide;1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]-2-[(3S)-1-[(2-propoxyphenyl)methyl]piperidin-3-yl]ethanone (CID 159433989) is 1-[3-(1-benzofuran-5-yl)-1H-isoindol-5-yl]-2-[(3S)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]ethanone;1-[3-(1-benzothiophen-5-yl)-1H-isoindol-5-yl]-2-[(3S)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]ethanone;N-[2-hydroxy-5-[6-[2-[(3S)-1-[(2-methoxyphenyl)methyl]piperidin-3-yl]acetyl]-3H-isoindol-1-yl]phenyl]acetamide;1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]-2-[(3S)-1-[(2-propoxyphenyl)methyl]piperidin-3-yl]ethanone.

What is the SMILES notation for 1-[3-(1-benzofuran-5-yl)-1H-isoindol-5-yl]-2-[(3S)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]ethanone;1-[3-(1-benzothiophen-5-yl)-1H-isoindol-5-yl]-2-[(3S)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]ethanone;N-[2-hydroxy-5-[6-[2-[(3S)-1-[(2-methoxyphenyl)methyl]piperidin-3-yl]acetyl]-3H-isoindol-1-yl]phenyl]acetamide;1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]-2-[(3S)-1-[(2-propoxyphenyl)methyl]piperidin-3-yl]ethanone?

The canonical SMILES for 1-[3-(1-benzofuran-5-yl)-1H-isoindol-5-yl]-2-[(3S)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]ethanone;1-[3-(1-benzothiophen-5-yl)-1H-isoindol-5-yl]-2-[(3S)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]ethanone;N-[2-hydroxy-5-[6-[2-[(3S)-1-[(2-methoxyphenyl)methyl]piperidin-3-yl]acetyl]-3H-isoindol-1-yl]phenyl]acetamide;1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]-2-[(3S)-1-[(2-propoxyphenyl)methyl]piperidin-3-yl]ethanone is CCCOc1ccccc1CN1CCC[C@@H](CC(=O)c2ccc3c(c2)C(c2ccnc(C)c2)=NC3)C1.COc1cccc(F)c1CN1CCC[C@@H](CC(=O)c2ccc3c(c2)C(c2ccc4occc4c2)=NC3)C1.COc1cccc(F)c1CN1CCC[C@@H](CC(=O)c2ccc3c(c2)C(c2ccc4sccc4c2)=NC3)C1.COc1ccccc1CN1CCC[C@@H](CC(=O)c2ccc3c(c2)C(c2ccc(O)c(NC(C)=O)c2)=NC3)C1.

What is the InChIKey of 1-[3-(1-benzofuran-5-yl)-1H-isoindol-5-yl]-2-[(3S)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]ethanone;1-[3-(1-benzothiophen-5-yl)-1H-isoindol-5-yl]-2-[(3S)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]ethanone;N-[2-hydroxy-5-[6-[2-[(3S)-1-[(2-methoxyphenyl)methyl]piperidin-3-yl]acetyl]-3H-isoindol-1-yl]phenyl]acetamide;1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]-2-[(3S)-1-[(2-propoxyphenyl)methyl]piperidin-3-yl]ethanone?

The InChIKey is LRIKTDQVHOQRMJ-VGMZYXCSSA-N. The full InChI is InChI=1S/C31H29FN2O3.C31H29FN2O2S.C31H33N3O4.C31H35N3O2/c1-36-30-6-2-5-27(32)26(30)19-34-12-3-4-20(18-34)14-28(35)21-7-8-24-17-33-31(25(24)16-21)23-9-10-29-22(15-23)11-13-37-29;1-36-29-6-2-5-27(32)26(29)19-34-12-3-4-20(18-34)14-28(35)21-7-8-24-17-33-31(25(24)16-21)23-9-10-30-22(15-23)11-13-37-30;1-20(35)33-27-16-23(11-12-28(27)36)31-26-15-22(9-10-24(26)17-32-31)29(37)14-21-6-5-13-34(18-21)19-25-7-3-4-8-30(25)38-2;1-3-15-36-30-9-5-4-8-27(30)21-34-14-6-7-23(20-34)17-29(35)24-10-11-26-19-33-31(28(26)18-24)25-12-13-32-22(2)16-25/h2*2,5-11,13,15-16,20H,3-4,12,14,17-19H2,1H3;3-4,7-12,15-16,21,36H,5-6,13-14,17-19H2,1-2H3,(H,33,35);4-5,8-13,16,18,23H,3,6-7,14-15,17,19-21H2,1-2H3/t2*20-;21-;23-/m0000/s1.

What are the key properties of 1-[3-(1-benzofuran-5-yl)-1H-isoindol-5-yl]-2-[(3S)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]ethanone;1-[3-(1-benzothiophen-5-yl)-1H-isoindol-5-yl]-2-[(3S)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]ethanone;N-[2-hydroxy-5-[6-[2-[(3S)-1-[(2-methoxyphenyl)methyl]piperidin-3-yl]acetyl]-3H-isoindol-1-yl]phenyl]acetamide;1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]-2-[(3S)-1-[(2-propoxyphenyl)methyl]piperidin-3-yl]ethanone?

1-[3-(1-benzofuran-5-yl)-1H-isoindol-5-yl]-2-[(3S)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]ethanone;1-[3-(1-benzothiophen-5-yl)-1H-isoindol-5-yl]-2-[(3S)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]ethanone;N-[2-hydroxy-5-[6-[2-[(3S)-1-[(2-methoxyphenyl)methyl]piperidin-3-yl]acetyl]-3H-isoindol-1-yl]phenyl]acetamide;1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]-2-[(3S)-1-[(2-propoxyphenyl)methyl]piperidin-3-yl]ethanone has a molecular weight of 2002.49 g/mol, XLogP of 24.51, 31 rotatable bonds, 2 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(1-benzofuran-5-yl)-1H-isoindol-5-yl]-2-[(3S)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]ethanone;1-[3-(1-benzothiophen-5-yl)-1H-isoindol-5-yl]-2-[(3S)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]ethanone;N-[2-hydroxy-5-[6-[2-[(3S)-1-[(2-methoxyphenyl)methyl]piperidin-3-yl]acetyl]-3H-isoindol-1-yl]phenyl]acetamide;1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]-2-[(3S)-1-[(2-propoxyphenyl)methyl]piperidin-3-yl]ethanone is sourced from PubChem (CID 159433989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).