4-[[(2S)-2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxymethyl]piperidin-1-yl]methyl]-3-methoxybenzonitrile

C28H30N4O5 — CID 156500609

About 4-[[(2S)-2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxymethyl]piperidin-1-yl]methyl]-3-methoxybenzonitrile

4-[[(2S)-2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxymethyl]piperidin-1-yl]methyl]-3-methoxybenzonitrile (PubChem CID 156500609) has the molecular formula C28H30N4O5 and a molecular weight of 502.57 g/mol. Its IUPAC name is 4-[[(2S)-2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxymethyl]piperidin-1-yl]methyl]-3-methoxybenzonitrile.

Molecular Properties

• Compound Name: 4-[[(2S)-2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxymethyl]piperidin-1-yl]methyl]-3-methoxybenzonitrile
• PubChem CID: 156500609
• Molecular Formula: C28H30N4O5
• Molecular Weight: 502.57 g/mol
• Exact Mass: 502.22
• IUPAC Name: 4-[[(2S)-2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxymethyl]piperidin-1-yl]methyl]-3-methoxybenzonitrile
• SMILES: COc1cc(C#N)ccc1CN1CCCC[C@H]1COc1ccc2c(c1)CN(C1CCC(=O)NC1=O)C2=O
• InChI: InChI=1S/C28H30N4O5/c1-36-25-12-18(14-29)5-6-19(25)15-31-11-3-2-4-21(31)17-37-22-7-8-23-20(13-22)16-32(28(23)35)24-9-10-26(33)30-27(24)34/h5-8,12-13,21,24H,2-4,9-11,15-17H2,1H3,(H,30,33,34)/t21-,24?/m0/s1
• InChIKey: KSXGTOQJCIWSAA-XEGCMXMBSA-N
• XLogP: 2.76
• TPSA: 111.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.57
LogP ≤ 5	2.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxymethyl]piperidin-1-yl]methyl]-3-methoxybenzonitrile?

The IUPAC name of 4-[[(2S)-2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxymethyl]piperidin-1-yl]methyl]-3-methoxybenzonitrile (CID 156500609) is 4-[[(2S)-2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxymethyl]piperidin-1-yl]methyl]-3-methoxybenzonitrile.

What is the SMILES notation for 4-[[(2S)-2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxymethyl]piperidin-1-yl]methyl]-3-methoxybenzonitrile?

The canonical SMILES for 4-[[(2S)-2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxymethyl]piperidin-1-yl]methyl]-3-methoxybenzonitrile is COc1cc(C#N)ccc1CN1CCCC[C@H]1COc1ccc2c(c1)CN(C1CCC(=O)NC1=O)C2=O.

What is the InChIKey of 4-[[(2S)-2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxymethyl]piperidin-1-yl]methyl]-3-methoxybenzonitrile?

The InChIKey is KSXGTOQJCIWSAA-XEGCMXMBSA-N. The full InChI is InChI=1S/C28H30N4O5/c1-36-25-12-18(14-29)5-6-19(25)15-31-11-3-2-4-21(31)17-37-22-7-8-23-20(13-22)16-32(28(23)35)24-9-10-26(33)30-27(24)34/h5-8,12-13,21,24H,2-4,9-11,15-17H2,1H3,(H,30,33,34)/t21-,24?/m0/s1.

What are the key properties of 4-[[(2S)-2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxymethyl]piperidin-1-yl]methyl]-3-methoxybenzonitrile?

4-[[(2S)-2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxymethyl]piperidin-1-yl]methyl]-3-methoxybenzonitrile has a molecular weight of 502.57 g/mol, XLogP of 2.76, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(2S)-2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxymethyl]piperidin-1-yl]methyl]-3-methoxybenzonitrile is sourced from PubChem (CID 156500609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).