butane;ethane;2-methylbut-1-ene;3-[3-methylidene-7-[2-oxo-2-(4-propylpiperazin-1-yl)ethoxy]-1H-isoindol-2-yl]piperidine-2,6-dione

C34H56N4O4 — CID 171792836

About butane;ethane;2-methylbut-1-ene;3-[3-methylidene-7-[2-oxo-2-(4-propylpiperazin-1-yl)ethoxy]-1H-isoindol-2-yl]piperidine-2,6-dione

butane;ethane;2-methylbut-1-ene;3-[3-methylidene-7-[2-oxo-2-(4-propylpiperazin-1-yl)ethoxy]-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 171792836) has the molecular formula C34H56N4O4 and a molecular weight of 584.85 g/mol. Its IUPAC name is butane;ethane;2-methylbut-1-ene;3-[3-methylidene-7-[2-oxo-2-(4-propylpiperazin-1-yl)ethoxy]-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: butane;ethane;2-methylbut-1-ene;3-[3-methylidene-7-[2-oxo-2-(4-propylpiperazin-1-yl)ethoxy]-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 171792836
• Molecular Formula: C34H56N4O4
• Molecular Weight: 584.85 g/mol
• Exact Mass: 584.43
• IUPAC Name: butane;ethane;2-methylbut-1-ene;3-[3-methylidene-7-[2-oxo-2-(4-propylpiperazin-1-yl)ethoxy]-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: C=C(C)CC.C=C1c2cccc(OCC(=O)N3CCN(CCC)CC3)c2CN1C1CCC(=O)NC1=O.CC.CCCC
• InChI: InChI=1S/C23H30N4O4.C5H10.C4H10.C2H6/c1-3-9-25-10-12-26(13-11-25)22(29)15-31-20-6-4-5-17-16(2)27(14-18(17)20)19-7-8-21(28)24-23(19)30;1-4-5(2)3;1-3-4-2;1-2/h4-6,19H,2-3,7-15H2,1H3,(H,24,28,30);2,4H2,1,3H3;3-4H2,1-2H3;1-2H3
• InChIKey: ZXXHLIVMFSOOPM-UHFFFAOYSA-N
• XLogP: 6.02
• TPSA: 82.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.85
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of butane;ethane;2-methylbut-1-ene;3-[3-methylidene-7-[2-oxo-2-(4-propylpiperazin-1-yl)ethoxy]-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of butane;ethane;2-methylbut-1-ene;3-[3-methylidene-7-[2-oxo-2-(4-propylpiperazin-1-yl)ethoxy]-1H-isoindol-2-yl]piperidine-2,6-dione (CID 171792836) is butane;ethane;2-methylbut-1-ene;3-[3-methylidene-7-[2-oxo-2-(4-propylpiperazin-1-yl)ethoxy]-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for butane;ethane;2-methylbut-1-ene;3-[3-methylidene-7-[2-oxo-2-(4-propylpiperazin-1-yl)ethoxy]-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for butane;ethane;2-methylbut-1-ene;3-[3-methylidene-7-[2-oxo-2-(4-propylpiperazin-1-yl)ethoxy]-1H-isoindol-2-yl]piperidine-2,6-dione is C=C(C)CC.C=C1c2cccc(OCC(=O)N3CCN(CCC)CC3)c2CN1C1CCC(=O)NC1=O.CC.CCCC.

What is the InChIKey of butane;ethane;2-methylbut-1-ene;3-[3-methylidene-7-[2-oxo-2-(4-propylpiperazin-1-yl)ethoxy]-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is ZXXHLIVMFSOOPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O4.C5H10.C4H10.C2H6/c1-3-9-25-10-12-26(13-11-25)22(29)15-31-20-6-4-5-17-16(2)27(14-18(17)20)19-7-8-21(28)24-23(19)30;1-4-5(2)3;1-3-4-2;1-2/h4-6,19H,2-3,7-15H2,1H3,(H,24,28,30);2,4H2,1,3H3;3-4H2,1-2H3;1-2H3.

What are the key properties of butane;ethane;2-methylbut-1-ene;3-[3-methylidene-7-[2-oxo-2-(4-propylpiperazin-1-yl)ethoxy]-1H-isoindol-2-yl]piperidine-2,6-dione?

butane;ethane;2-methylbut-1-ene;3-[3-methylidene-7-[2-oxo-2-(4-propylpiperazin-1-yl)ethoxy]-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 584.85 g/mol, XLogP of 6.02, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for butane;ethane;2-methylbut-1-ene;3-[3-methylidene-7-[2-oxo-2-(4-propylpiperazin-1-yl)ethoxy]-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 171792836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).