ethane;3-[3-oxo-6-[4-[1-(3-propan-2-ylbenzoyl)azetidin-3-yl]piperazin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione

C32H41N5O4 — CID 164593185

About ethane;3-[3-oxo-6-[4-[1-(3-propan-2-ylbenzoyl)azetidin-3-yl]piperazin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione

ethane;3-[3-oxo-6-[4-[1-(3-propan-2-ylbenzoyl)azetidin-3-yl]piperazin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 164593185) has the molecular formula C32H41N5O4 and a molecular weight of 559.71 g/mol. Its IUPAC name is ethane;3-[3-oxo-6-[4-[1-(3-propan-2-ylbenzoyl)azetidin-3-yl]piperazin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: ethane;3-[3-oxo-6-[4-[1-(3-propan-2-ylbenzoyl)azetidin-3-yl]piperazin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 164593185
• Molecular Formula: C32H41N5O4
• Molecular Weight: 559.71 g/mol
• Exact Mass: 559.32
• IUPAC Name: ethane;3-[3-oxo-6-[4-[1-(3-propan-2-ylbenzoyl)azetidin-3-yl]piperazin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: CC.CC(C)c1cccc(C(=O)N2CC(N3CCN(c4ccc5c(c4)CN(C4CCC(=O)NC4=O)C5=O)CC3)C2)c1
• InChI: InChI=1S/C30H35N5O4.C2H6/c1-19(2)20-4-3-5-21(14-20)29(38)34-17-24(18-34)33-12-10-32(11-13-33)23-6-7-25-22(15-23)16-35(30(25)39)26-8-9-27(36)31-28(26)37;1-2/h3-7,14-15,19,24,26H,8-13,16-18H2,1-2H3,(H,31,36,37);1-2H3
• InChIKey: ZXZPHZRWGPWWTO-UHFFFAOYSA-N
• XLogP: 3.24
• TPSA: 93.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.71
LogP ≤ 5	3.24
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 ethane;3-[3-oxo-6-[4-[1-(3-propan-2-ylbenzoyl)azetidin-3-yl]piperazin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of ethane;3-[3-oxo-6-[4-[1-(3-propan-2-ylbenzoyl)azetidin-3-yl]piperazin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione (CID 164593185) is ethane;3-[3-oxo-6-[4-[1-(3-propan-2-ylbenzoyl)azetidin-3-yl]piperazin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for ethane;3-[3-oxo-6-[4-[1-(3-propan-2-ylbenzoyl)azetidin-3-yl]piperazin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for ethane;3-[3-oxo-6-[4-[1-(3-propan-2-ylbenzoyl)azetidin-3-yl]piperazin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione is CC.CC(C)c1cccc(C(=O)N2CC(N3CCN(c4ccc5c(c4)CN(C4CCC(=O)NC4=O)C5=O)CC3)C2)c1.

What is the InChIKey of ethane;3-[3-oxo-6-[4-[1-(3-propan-2-ylbenzoyl)azetidin-3-yl]piperazin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is ZXZPHZRWGPWWTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N5O4.C2H6/c1-19(2)20-4-3-5-21(14-20)29(38)34-17-24(18-34)33-12-10-32(11-13-33)23-6-7-25-22(15-23)16-35(30(25)39)26-8-9-27(36)31-28(26)37;1-2/h3-7,14-15,19,24,26H,8-13,16-18H2,1-2H3,(H,31,36,37);1-2H3.

What are the key properties of ethane;3-[3-oxo-6-[4-[1-(3-propan-2-ylbenzoyl)azetidin-3-yl]piperazin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione?

ethane;3-[3-oxo-6-[4-[1-(3-propan-2-ylbenzoyl)azetidin-3-yl]piperazin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 559.71 g/mol, XLogP of 3.24, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;3-[3-oxo-6-[4-[1-(3-propan-2-ylbenzoyl)azetidin-3-yl]piperazin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 164593185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).