1-[(4R)-4-(3,4-dimethoxyphenyl)-4-[7-(4-ethylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]butyl]-3-phenylurea;[(4R)-4-(3,4-dimethoxyphenyl)-4-[7-(4-ethylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]butyl]urea;N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[3-oxo-7-(4-propan-2-ylpiperazin-1-yl)-1H-isoindol-2-yl]butyl]thiophene-2-sulfonamide

C91H118N14O13S2 — CID 158907325

About 1-[(4R)-4-(3,4-dimethoxyphenyl)-4-[7-(4-ethylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]butyl]-3-phenylurea;[(4R)-4-(3,4-dimethoxyphenyl)-4-[7-(4-ethylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]butyl]urea;N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[3-oxo-7-(4-propan-2-ylpiperazin-1-yl)-1H-isoindol-2-yl]butyl]thiophene-2-sulfonamide

1-[(4R)-4-(3,4-dimethoxyphenyl)-4-[7-(4-ethylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]butyl]-3-phenylurea;[(4R)-4-(3,4-dimethoxyphenyl)-4-[7-(4-ethylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]butyl]urea;N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[3-oxo-7-(4-propan-2-ylpiperazin-1-yl)-1H-isoindol-2-yl]butyl]thiophene-2-sulfonamide (PubChem CID 158907325) has the molecular formula C91H118N14O13S2 and a molecular weight of 1680.16 g/mol. Its IUPAC name is 1-[(4R)-4-(3,4-dimethoxyphenyl)-4-[7-(4-ethylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]butyl]-3-phenylurea;[(4R)-4-(3,4-dimethoxyphenyl)-4-[7-(4-ethylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]butyl]urea;N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[3-oxo-7-(4-propan-2-ylpiperazin-1-yl)-1H-isoindol-2-yl]butyl]thiophene-2-sulfonamide.

Molecular Properties

• Compound Name: 1-[(4R)-4-(3,4-dimethoxyphenyl)-4-[7-(4-ethylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]butyl]-3-phenylurea;[(4R)-4-(3,4-dimethoxyphenyl)-4-[7-(4-ethylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]butyl]urea;N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[3-oxo-7-(4-propan-2-ylpiperazin-1-yl)-1H-isoindol-2-yl]butyl]thiophene-2-sulfonamide
• PubChem CID: 158907325
• Molecular Formula: C91H118N14O13S2
• Molecular Weight: 1680.16 g/mol
• Exact Mass: 1678.84
• IUPAC Name: 1-[(4R)-4-(3,4-dimethoxyphenyl)-4-[7-(4-ethylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]butyl]-3-phenylurea;[(4R)-4-(3,4-dimethoxyphenyl)-4-[7-(4-ethylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]butyl]urea;N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[3-oxo-7-(4-propan-2-ylpiperazin-1-yl)-1H-isoindol-2-yl]butyl]thiophene-2-sulfonamide
• SMILES: CCN1CCN(c2cccc3c2CN([C@H](CCCNC(=O)Nc2ccccc2)c2ccc(OC)c(OC)c2)C3=O)CC1.CCN1CCN(c2cccc3c2CN([C@H](CCCNC(N)=O)c2ccc(OC)c(OC)c2)C3=O)CC1.COc1ccc([C@@H](CCCNS(=O)(=O)c2cccs2)N2Cc3c(cccc3N3CCN(C(C)C)CC3)C2=O)cc1OC
• InChI: InChI=1S/C33H41N5O4.C31H40N4O5S2.C27H37N5O4/c1-4-36-18-20-37(21-19-36)29-13-8-12-26-27(29)23-38(32(26)39)28(24-15-16-30(41-2)31(22-24)42-3)14-9-17-34-33(40)35-25-10-6-5-7-11-25;1-22(2)33-15-17-34(18-16-33)27-9-5-8-24-25(27)21-35(31(24)36)26(23-12-13-28(39-3)29(20-23)40-4)10-6-14-32-42(37,38)30-11-7-19-41-30;1-4-30-13-15-31(16-14-30)23-8-5-7-20-21(23)18-32(26(20)33)22(9-6-12-29-27(28)34)19-10-11-24(35-2)25(17-19)36-3/h5-8,10-13,15-16,22,28H,4,9,14,17-21,23H2,1-3H3,(H2,34,35,40);5,7-9,11-13,19-20,22,26,32H,6,10,14-18,21H2,1-4H3;5,7-8,10-11,17,22H,4,6,9,12-16,18H2,1-3H3,(H3,28,29,34)/t28-;26-;22-/m111/s1
• InChIKey: JGFAQEHBWJDZIQ-XYHRSVKRSA-N
• XLogP: 12.89
• TPSA: 278.17 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 20
• Rotatable Bonds: 33
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1680.16
LogP ≤ 5	12.89
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(4R)-4-(3,4-dimethoxyphenyl)-4-[7-(4-ethylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]butyl]-3-phenylurea;[(4R)-4-(3,4-dimethoxyphenyl)-4-[7-(4-ethylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]butyl]urea;N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[3-oxo-7-(4-propan-2-ylpiperazin-1-yl)-1H-isoindol-2-yl]butyl]thiophene-2-sulfonamide?

The IUPAC name of 1-[(4R)-4-(3,4-dimethoxyphenyl)-4-[7-(4-ethylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]butyl]-3-phenylurea;[(4R)-4-(3,4-dimethoxyphenyl)-4-[7-(4-ethylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]butyl]urea;N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[3-oxo-7-(4-propan-2-ylpiperazin-1-yl)-1H-isoindol-2-yl]butyl]thiophene-2-sulfonamide (CID 158907325) is 1-[(4R)-4-(3,4-dimethoxyphenyl)-4-[7-(4-ethylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]butyl]-3-phenylurea;[(4R)-4-(3,4-dimethoxyphenyl)-4-[7-(4-ethylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]butyl]urea;N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[3-oxo-7-(4-propan-2-ylpiperazin-1-yl)-1H-isoindol-2-yl]butyl]thiophene-2-sulfonamide.

What is the SMILES notation for 1-[(4R)-4-(3,4-dimethoxyphenyl)-4-[7-(4-ethylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]butyl]-3-phenylurea;[(4R)-4-(3,4-dimethoxyphenyl)-4-[7-(4-ethylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]butyl]urea;N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[3-oxo-7-(4-propan-2-ylpiperazin-1-yl)-1H-isoindol-2-yl]butyl]thiophene-2-sulfonamide?

The canonical SMILES for 1-[(4R)-4-(3,4-dimethoxyphenyl)-4-[7-(4-ethylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]butyl]-3-phenylurea;[(4R)-4-(3,4-dimethoxyphenyl)-4-[7-(4-ethylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]butyl]urea;N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[3-oxo-7-(4-propan-2-ylpiperazin-1-yl)-1H-isoindol-2-yl]butyl]thiophene-2-sulfonamide is CCN1CCN(c2cccc3c2CN([C@H](CCCNC(=O)Nc2ccccc2)c2ccc(OC)c(OC)c2)C3=O)CC1.CCN1CCN(c2cccc3c2CN([C@H](CCCNC(N)=O)c2ccc(OC)c(OC)c2)C3=O)CC1.COc1ccc([C@@H](CCCNS(=O)(=O)c2cccs2)N2Cc3c(cccc3N3CCN(C(C)C)CC3)C2=O)cc1OC.

What is the InChIKey of 1-[(4R)-4-(3,4-dimethoxyphenyl)-4-[7-(4-ethylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]butyl]-3-phenylurea;[(4R)-4-(3,4-dimethoxyphenyl)-4-[7-(4-ethylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]butyl]urea;N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[3-oxo-7-(4-propan-2-ylpiperazin-1-yl)-1H-isoindol-2-yl]butyl]thiophene-2-sulfonamide?

The InChIKey is JGFAQEHBWJDZIQ-XYHRSVKRSA-N. The full InChI is InChI=1S/C33H41N5O4.C31H40N4O5S2.C27H37N5O4/c1-4-36-18-20-37(21-19-36)29-13-8-12-26-27(29)23-38(32(26)39)28(24-15-16-30(41-2)31(22-24)42-3)14-9-17-34-33(40)35-25-10-6-5-7-11-25;1-22(2)33-15-17-34(18-16-33)27-9-5-8-24-25(27)21-35(31(24)36)26(23-12-13-28(39-3)29(20-23)40-4)10-6-14-32-42(37,38)30-11-7-19-41-30;1-4-30-13-15-31(16-14-30)23-8-5-7-20-21(23)18-32(26(20)33)22(9-6-12-29-27(28)34)19-10-11-24(35-2)25(17-19)36-3/h5-8,10-13,15-16,22,28H,4,9,14,17-21,23H2,1-3H3,(H2,34,35,40);5,7-9,11-13,19-20,22,26,32H,6,10,14-18,21H2,1-4H3;5,7-8,10-11,17,22H,4,6,9,12-16,18H2,1-3H3,(H3,28,29,34)/t28-;26-;22-/m111/s1.

What are the key properties of 1-[(4R)-4-(3,4-dimethoxyphenyl)-4-[7-(4-ethylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]butyl]-3-phenylurea;[(4R)-4-(3,4-dimethoxyphenyl)-4-[7-(4-ethylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]butyl]urea;N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[3-oxo-7-(4-propan-2-ylpiperazin-1-yl)-1H-isoindol-2-yl]butyl]thiophene-2-sulfonamide?

1-[(4R)-4-(3,4-dimethoxyphenyl)-4-[7-(4-ethylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]butyl]-3-phenylurea;[(4R)-4-(3,4-dimethoxyphenyl)-4-[7-(4-ethylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]butyl]urea;N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[3-oxo-7-(4-propan-2-ylpiperazin-1-yl)-1H-isoindol-2-yl]butyl]thiophene-2-sulfonamide has a molecular weight of 1680.16 g/mol, XLogP of 12.89, 33 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4R)-4-(3,4-dimethoxyphenyl)-4-[7-(4-ethylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]butyl]-3-phenylurea;[(4R)-4-(3,4-dimethoxyphenyl)-4-[7-(4-ethylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]butyl]urea;N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[3-oxo-7-(4-propan-2-ylpiperazin-1-yl)-1H-isoindol-2-yl]butyl]thiophene-2-sulfonamide is sourced from PubChem (CID 158907325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).