4-[4-[2-amino-1-[4-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]oxymethyl]-3-fluorophenyl]ethyl]piperidin-1-yl]-2-methoxybenzonitrile

C35H36FN5O5 — CID 177335045

About 4-[4-[2-amino-1-[4-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]oxymethyl]-3-fluorophenyl]ethyl]piperidin-1-yl]-2-methoxybenzonitrile

4-[4-[2-amino-1-[4-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]oxymethyl]-3-fluorophenyl]ethyl]piperidin-1-yl]-2-methoxybenzonitrile (PubChem CID 177335045) has the molecular formula C35H36FN5O5 and a molecular weight of 625.70 g/mol. Its IUPAC name is 4-[4-[2-amino-1-[4-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]oxymethyl]-3-fluorophenyl]ethyl]piperidin-1-yl]-2-methoxybenzonitrile.

Molecular Properties

• Compound Name: 4-[4-[2-amino-1-[4-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]oxymethyl]-3-fluorophenyl]ethyl]piperidin-1-yl]-2-methoxybenzonitrile
• PubChem CID: 177335045
• Molecular Formula: C35H36FN5O5
• Molecular Weight: 625.70 g/mol
• Exact Mass: 625.27
• IUPAC Name: 4-[4-[2-amino-1-[4-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]oxymethyl]-3-fluorophenyl]ethyl]piperidin-1-yl]-2-methoxybenzonitrile
• SMILES: COc1cc(N2CCC(C(CN)c3ccc(COc4cccc5c4CN([C@H]4CCC(=O)NC4=O)C5=O)c(F)c3)CC2)ccc1C#N
• InChI: InChI=1S/C35H36FN5O5/c1-45-32-16-25(8-7-23(32)17-37)40-13-11-21(12-14-40)27(18-38)22-5-6-24(29(36)15-22)20-46-31-4-2-3-26-28(31)19-41(35(26)44)30-9-10-33(42)39-34(30)43/h2-8,15-16,21,27,30H,9-14,18-20,38H2,1H3,(H,39,42,43)/t27?,30-/m0/s1
• InChIKey: UOVVSOQVAGHCLP-MILIPEGGSA-N
• XLogP: 4.00
• TPSA: 137.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	625.70
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-amino-1-[4-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]oxymethyl]-3-fluorophenyl]ethyl]piperidin-1-yl]-2-methoxybenzonitrile?

The IUPAC name of 4-[4-[2-amino-1-[4-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]oxymethyl]-3-fluorophenyl]ethyl]piperidin-1-yl]-2-methoxybenzonitrile (CID 177335045) is 4-[4-[2-amino-1-[4-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]oxymethyl]-3-fluorophenyl]ethyl]piperidin-1-yl]-2-methoxybenzonitrile.

What is the SMILES notation for 4-[4-[2-amino-1-[4-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]oxymethyl]-3-fluorophenyl]ethyl]piperidin-1-yl]-2-methoxybenzonitrile?

The canonical SMILES for 4-[4-[2-amino-1-[4-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]oxymethyl]-3-fluorophenyl]ethyl]piperidin-1-yl]-2-methoxybenzonitrile is COc1cc(N2CCC(C(CN)c3ccc(COc4cccc5c4CN([C@H]4CCC(=O)NC4=O)C5=O)c(F)c3)CC2)ccc1C#N.

What is the InChIKey of 4-[4-[2-amino-1-[4-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]oxymethyl]-3-fluorophenyl]ethyl]piperidin-1-yl]-2-methoxybenzonitrile?

The InChIKey is UOVVSOQVAGHCLP-MILIPEGGSA-N. The full InChI is InChI=1S/C35H36FN5O5/c1-45-32-16-25(8-7-23(32)17-37)40-13-11-21(12-14-40)27(18-38)22-5-6-24(29(36)15-22)20-46-31-4-2-3-26-28(31)19-41(35(26)44)30-9-10-33(42)39-34(30)43/h2-8,15-16,21,27,30H,9-14,18-20,38H2,1H3,(H,39,42,43)/t27?,30-/m0/s1.

What are the key properties of 4-[4-[2-amino-1-[4-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]oxymethyl]-3-fluorophenyl]ethyl]piperidin-1-yl]-2-methoxybenzonitrile?

4-[4-[2-amino-1-[4-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]oxymethyl]-3-fluorophenyl]ethyl]piperidin-1-yl]-2-methoxybenzonitrile has a molecular weight of 625.70 g/mol, XLogP of 4.00, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[2-amino-1-[4-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]oxymethyl]-3-fluorophenyl]ethyl]piperidin-1-yl]-2-methoxybenzonitrile is sourced from PubChem (CID 177335045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).