4-[6-[4-[1-(4-amino-3-methoxyphenyl)piperidin-4-yl]piperazin-1-yl]-6-oxohexoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C35H44N6O7 — CID 155400514

About 4-[6-[4-[1-(4-amino-3-methoxyphenyl)piperidin-4-yl]piperazin-1-yl]-6-oxohexoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

4-[6-[4-[1-(4-amino-3-methoxyphenyl)piperidin-4-yl]piperazin-1-yl]-6-oxohexoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 155400514) has the molecular formula C35H44N6O7 and a molecular weight of 660.77 g/mol. Its IUPAC name is 4-[6-[4-[1-(4-amino-3-methoxyphenyl)piperidin-4-yl]piperazin-1-yl]-6-oxohexoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

• Compound Name: 4-[6-[4-[1-(4-amino-3-methoxyphenyl)piperidin-4-yl]piperazin-1-yl]-6-oxohexoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• PubChem CID: 155400514
• Molecular Formula: C35H44N6O7
• Molecular Weight: 660.77 g/mol
• Exact Mass: 660.33
• IUPAC Name: 4-[6-[4-[1-(4-amino-3-methoxyphenyl)piperidin-4-yl]piperazin-1-yl]-6-oxohexoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• SMILES: COc1cc(N2CCC(N3CCN(C(=O)CCCCCOc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)CC2)ccc1N
• InChI: InChI=1S/C35H44N6O7/c1-47-29-22-24(9-10-26(29)36)38-15-13-23(14-16-38)39-17-19-40(20-18-39)31(43)8-3-2-4-21-48-28-7-5-6-25-32(28)35(46)41(34(25)45)27-11-12-30(42)37-33(27)44/h5-7,9-10,22-23,27H,2-4,8,11-21,36H2,1H3,(H,37,42,44)
• InChIKey: ASQQWAHRCJNYQS-UHFFFAOYSA-N
• XLogP: 2.43
• TPSA: 154.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	660.77
LogP ≤ 5	2.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[6-[4-[1-(4-amino-3-methoxyphenyl)piperidin-4-yl]piperazin-1-yl]-6-oxohexoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The IUPAC name of 4-[6-[4-[1-(4-amino-3-methoxyphenyl)piperidin-4-yl]piperazin-1-yl]-6-oxohexoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 155400514) is 4-[6-[4-[1-(4-amino-3-methoxyphenyl)piperidin-4-yl]piperazin-1-yl]-6-oxohexoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

What is the SMILES notation for 4-[6-[4-[1-(4-amino-3-methoxyphenyl)piperidin-4-yl]piperazin-1-yl]-6-oxohexoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The canonical SMILES for 4-[6-[4-[1-(4-amino-3-methoxyphenyl)piperidin-4-yl]piperazin-1-yl]-6-oxohexoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is COc1cc(N2CCC(N3CCN(C(=O)CCCCCOc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)CC2)ccc1N.

What is the InChIKey of 4-[6-[4-[1-(4-amino-3-methoxyphenyl)piperidin-4-yl]piperazin-1-yl]-6-oxohexoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The InChIKey is ASQQWAHRCJNYQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H44N6O7/c1-47-29-22-24(9-10-26(29)36)38-15-13-23(14-16-38)39-17-19-40(20-18-39)31(43)8-3-2-4-21-48-28-7-5-6-25-32(28)35(46)41(34(25)45)27-11-12-30(42)37-33(27)44/h5-7,9-10,22-23,27H,2-4,8,11-21,36H2,1H3,(H,37,42,44).

What are the key properties of 4-[6-[4-[1-(4-amino-3-methoxyphenyl)piperidin-4-yl]piperazin-1-yl]-6-oxohexoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

4-[6-[4-[1-(4-amino-3-methoxyphenyl)piperidin-4-yl]piperazin-1-yl]-6-oxohexoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 660.77 g/mol, XLogP of 2.43, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-[4-[1-(4-amino-3-methoxyphenyl)piperidin-4-yl]piperazin-1-yl]-6-oxohexoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 155400514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).