3-[2-[[(1S,2S)-2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]cyclopentyl]-ethylamino]ethyl]-1-methylcyclobutane-1-carbonitrile

C28H36N4O4 — CID 147112732

About 3-[2-[[(1S,2S)-2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]cyclopentyl]-ethylamino]ethyl]-1-methylcyclobutane-1-carbonitrile

3-[2-[[(1S,2S)-2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]cyclopentyl]-ethylamino]ethyl]-1-methylcyclobutane-1-carbonitrile (PubChem CID 147112732) has the molecular formula C28H36N4O4 and a molecular weight of 492.62 g/mol. Its IUPAC name is 3-[2-[[(1S,2S)-2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]cyclopentyl]-ethylamino]ethyl]-1-methylcyclobutane-1-carbonitrile.

Molecular Properties

• Compound Name: 3-[2-[[(1S,2S)-2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]cyclopentyl]-ethylamino]ethyl]-1-methylcyclobutane-1-carbonitrile
• PubChem CID: 147112732
• Molecular Formula: C28H36N4O4
• Molecular Weight: 492.62 g/mol
• Exact Mass: 492.27
• IUPAC Name: 3-[2-[[(1S,2S)-2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]cyclopentyl]-ethylamino]ethyl]-1-methylcyclobutane-1-carbonitrile
• SMILES: CCN(CCC1CC(C)(C#N)C1)[C@H]1CCC[C@@H]1Oc1ccc2c(c1)CN(C1CCC(=O)NC1=O)C2=O
• InChI: InChI=1S/C28H36N4O4/c1-3-31(12-11-18-14-28(2,15-18)17-29)22-5-4-6-24(22)36-20-7-8-21-19(13-20)16-32(27(21)35)23-9-10-25(33)30-26(23)34/h7-8,13,18,22-24H,3-6,9-12,14-16H2,1-2H3,(H,30,33,34)/t18?,22-,23?,24-,28?/m0/s1
• InChIKey: BMUZCZRFKKFOAM-OOJCFEMMSA-N
• XLogP: 3.40
• TPSA: 102.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.62
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[(1S,2S)-2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]cyclopentyl]-ethylamino]ethyl]-1-methylcyclobutane-1-carbonitrile?

The IUPAC name of 3-[2-[[(1S,2S)-2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]cyclopentyl]-ethylamino]ethyl]-1-methylcyclobutane-1-carbonitrile (CID 147112732) is 3-[2-[[(1S,2S)-2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]cyclopentyl]-ethylamino]ethyl]-1-methylcyclobutane-1-carbonitrile.

What is the SMILES notation for 3-[2-[[(1S,2S)-2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]cyclopentyl]-ethylamino]ethyl]-1-methylcyclobutane-1-carbonitrile?

The canonical SMILES for 3-[2-[[(1S,2S)-2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]cyclopentyl]-ethylamino]ethyl]-1-methylcyclobutane-1-carbonitrile is CCN(CCC1CC(C)(C#N)C1)[C@H]1CCC[C@@H]1Oc1ccc2c(c1)CN(C1CCC(=O)NC1=O)C2=O.

What is the InChIKey of 3-[2-[[(1S,2S)-2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]cyclopentyl]-ethylamino]ethyl]-1-methylcyclobutane-1-carbonitrile?

The InChIKey is BMUZCZRFKKFOAM-OOJCFEMMSA-N. The full InChI is InChI=1S/C28H36N4O4/c1-3-31(12-11-18-14-28(2,15-18)17-29)22-5-4-6-24(22)36-20-7-8-21-19(13-20)16-32(27(21)35)23-9-10-25(33)30-26(23)34/h7-8,13,18,22-24H,3-6,9-12,14-16H2,1-2H3,(H,30,33,34)/t18?,22-,23?,24-,28?/m0/s1.

What are the key properties of 3-[2-[[(1S,2S)-2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]cyclopentyl]-ethylamino]ethyl]-1-methylcyclobutane-1-carbonitrile?

3-[2-[[(1S,2S)-2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]cyclopentyl]-ethylamino]ethyl]-1-methylcyclobutane-1-carbonitrile has a molecular weight of 492.62 g/mol, XLogP of 3.40, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[[(1S,2S)-2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]cyclopentyl]-ethylamino]ethyl]-1-methylcyclobutane-1-carbonitrile is sourced from PubChem (CID 147112732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).