N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]oxolane-3-carboxamide;N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-(pyridin-3-ylmethyl)piperazin-1-yl]isoindol-2-yl]butyl]thiophene-2-sulfonamide;N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-(thiophen-3-ylmethyl)piperazin-1-yl]isoindol-2-yl]butyl]thiophene-2-sulfonamide

C104H117N13O18S5 — CID 157360477

About N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]oxolane-3-carboxamide;N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-(pyridin-3-ylmethyl)piperazin-1-yl]isoindol-2-yl]butyl]thiophene-2-sulfonamide;N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-(thiophen-3-ylmethyl)piperazin-1-yl]isoindol-2-yl]butyl]thiophene-2-sulfonamide

N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]oxolane-3-carboxamide;N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-(pyridin-3-ylmethyl)piperazin-1-yl]isoindol-2-yl]butyl]thiophene-2-sulfonamide;N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-(thiophen-3-ylmethyl)piperazin-1-yl]isoindol-2-yl]butyl]thiophene-2-sulfonamide (PubChem CID 157360477) has the molecular formula C104H117N13O18S5 and a molecular weight of 1997.49 g/mol. Its IUPAC name is N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]oxolane-3-carboxamide;N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-(pyridin-3-ylmethyl)piperazin-1-yl]isoindol-2-yl]butyl]thiophene-2-sulfonamide;N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-(thiophen-3-ylmethyl)piperazin-1-yl]isoindol-2-yl]butyl]thiophene-2-sulfonamide.

Molecular Properties

• Compound Name: N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]oxolane-3-carboxamide;N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-(pyridin-3-ylmethyl)piperazin-1-yl]isoindol-2-yl]butyl]thiophene-2-sulfonamide;N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-(thiophen-3-ylmethyl)piperazin-1-yl]isoindol-2-yl]butyl]thiophene-2-sulfonamide
• PubChem CID: 157360477
• Molecular Formula: C104H117N13O18S5
• Molecular Weight: 1997.49 g/mol
• Exact Mass: 1995.72
• IUPAC Name: N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]oxolane-3-carboxamide;N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-(pyridin-3-ylmethyl)piperazin-1-yl]isoindol-2-yl]butyl]thiophene-2-sulfonamide;N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-(thiophen-3-ylmethyl)piperazin-1-yl]isoindol-2-yl]butyl]thiophene-2-sulfonamide
• SMILES: COc1ccc([C@@H](CCCNC(=O)C2CCOC2)N2C(=O)c3cccc(N4CCN([C@H](C)c5ccccc5)CC4)c3C2=O)cc1OC.COc1ccc([C@@H](CCCNS(=O)(=O)c2cccs2)N2C(=O)c3cccc(N4CCN(Cc5cccnc5)CC4)c3C2=O)cc1OC.COc1ccc([C@@H](CCCNS(=O)(=O)c2cccs2)N2C(=O)c3cccc(N4CCN(Cc5ccsc5)CC4)c3C2=O)cc1OC
• InChI: InChI=1S/C37H44N4O6.C34H37N5O6S2.C33H36N4O6S3/c1-25(26-9-5-4-6-10-26)39-18-20-40(21-19-39)31-12-7-11-29-34(31)37(44)41(36(29)43)30(27-14-15-32(45-2)33(23-27)46-3)13-8-17-38-35(42)28-16-22-47-24-28;1-44-29-13-12-25(21-30(29)45-2)27(10-5-15-36-47(42,43)31-11-6-20-46-31)39-33(40)26-8-3-9-28(32(26)34(39)41)38-18-16-37(17-19-38)23-24-7-4-14-35-22-24;1-42-28-11-10-24(20-29(28)43-2)26(8-4-13-34-46(40,41)30-9-5-18-45-30)37-32(38)25-6-3-7-27(31(25)33(37)39)36-16-14-35(15-17-36)21-23-12-19-44-22-23/h4-7,9-12,14-15,23,25,28,30H,8,13,16-22,24H2,1-3H3,(H,38,42);3-4,6-9,11-14,20-22,27,36H,5,10,15-19,23H2,1-2H3;3,5-7,9-12,18-20,22,26,34H,4,8,13-17,21H2,1-2H3/t25-,28?,30-;27-;26-/m111/s1
• InChIKey: BIORYMRMVHQWLU-IAAJMGALSA-N
• XLogP: 14.68
• TPSA: 330.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 28
• Rotatable Bonds: 38
• Heavy Atoms: 140
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1997.49
LogP ≤ 5	14.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]oxolane-3-carboxamide;N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-(pyridin-3-ylmethyl)piperazin-1-yl]isoindol-2-yl]butyl]thiophene-2-sulfonamide;N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-(thiophen-3-ylmethyl)piperazin-1-yl]isoindol-2-yl]butyl]thiophene-2-sulfonamide?

The IUPAC name of N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]oxolane-3-carboxamide;N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-(pyridin-3-ylmethyl)piperazin-1-yl]isoindol-2-yl]butyl]thiophene-2-sulfonamide;N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-(thiophen-3-ylmethyl)piperazin-1-yl]isoindol-2-yl]butyl]thiophene-2-sulfonamide (CID 157360477) is N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]oxolane-3-carboxamide;N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-(pyridin-3-ylmethyl)piperazin-1-yl]isoindol-2-yl]butyl]thiophene-2-sulfonamide;N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-(thiophen-3-ylmethyl)piperazin-1-yl]isoindol-2-yl]butyl]thiophene-2-sulfonamide.

What is the SMILES notation for N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]oxolane-3-carboxamide;N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-(pyridin-3-ylmethyl)piperazin-1-yl]isoindol-2-yl]butyl]thiophene-2-sulfonamide;N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-(thiophen-3-ylmethyl)piperazin-1-yl]isoindol-2-yl]butyl]thiophene-2-sulfonamide?

The canonical SMILES for N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]oxolane-3-carboxamide;N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-(pyridin-3-ylmethyl)piperazin-1-yl]isoindol-2-yl]butyl]thiophene-2-sulfonamide;N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-(thiophen-3-ylmethyl)piperazin-1-yl]isoindol-2-yl]butyl]thiophene-2-sulfonamide is COc1ccc([C@@H](CCCNC(=O)C2CCOC2)N2C(=O)c3cccc(N4CCN([C@H](C)c5ccccc5)CC4)c3C2=O)cc1OC.COc1ccc([C@@H](CCCNS(=O)(=O)c2cccs2)N2C(=O)c3cccc(N4CCN(Cc5cccnc5)CC4)c3C2=O)cc1OC.COc1ccc([C@@H](CCCNS(=O)(=O)c2cccs2)N2C(=O)c3cccc(N4CCN(Cc5ccsc5)CC4)c3C2=O)cc1OC.

What is the InChIKey of N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]oxolane-3-carboxamide;N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-(pyridin-3-ylmethyl)piperazin-1-yl]isoindol-2-yl]butyl]thiophene-2-sulfonamide;N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-(thiophen-3-ylmethyl)piperazin-1-yl]isoindol-2-yl]butyl]thiophene-2-sulfonamide?

The InChIKey is BIORYMRMVHQWLU-IAAJMGALSA-N. The full InChI is InChI=1S/C37H44N4O6.C34H37N5O6S2.C33H36N4O6S3/c1-25(26-9-5-4-6-10-26)39-18-20-40(21-19-39)31-12-7-11-29-34(31)37(44)41(36(29)43)30(27-14-15-32(45-2)33(23-27)46-3)13-8-17-38-35(42)28-16-22-47-24-28;1-44-29-13-12-25(21-30(29)45-2)27(10-5-15-36-47(42,43)31-11-6-20-46-31)39-33(40)26-8-3-9-28(32(26)34(39)41)38-18-16-37(17-19-38)23-24-7-4-14-35-22-24;1-42-28-11-10-24(20-29(28)43-2)26(8-4-13-34-46(40,41)30-9-5-18-45-30)37-32(38)25-6-3-7-27(31(25)33(37)39)36-16-14-35(15-17-36)21-23-12-19-44-22-23/h4-7,9-12,14-15,23,25,28,30H,8,13,16-22,24H2,1-3H3,(H,38,42);3-4,6-9,11-14,20-22,27,36H,5,10,15-19,23H2,1-2H3;3,5-7,9-12,18-20,22,26,34H,4,8,13-17,21H2,1-2H3/t25-,28?,30-;27-;26-/m111/s1.

What are the key properties of N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]oxolane-3-carboxamide;N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-(pyridin-3-ylmethyl)piperazin-1-yl]isoindol-2-yl]butyl]thiophene-2-sulfonamide;N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-(thiophen-3-ylmethyl)piperazin-1-yl]isoindol-2-yl]butyl]thiophene-2-sulfonamide?

N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]oxolane-3-carboxamide;N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-(pyridin-3-ylmethyl)piperazin-1-yl]isoindol-2-yl]butyl]thiophene-2-sulfonamide;N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-(thiophen-3-ylmethyl)piperazin-1-yl]isoindol-2-yl]butyl]thiophene-2-sulfonamide has a molecular weight of 1997.49 g/mol, XLogP of 14.68, 38 rotatable bonds, 3 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]oxolane-3-carboxamide;N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-(pyridin-3-ylmethyl)piperazin-1-yl]isoindol-2-yl]butyl]thiophene-2-sulfonamide;N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-(thiophen-3-ylmethyl)piperazin-1-yl]isoindol-2-yl]butyl]thiophene-2-sulfonamide is sourced from PubChem (CID 157360477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).