3-[4-[3-[4-[(E)-1-(dimethylamino)but-1-en-2-yl]benzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]phenoxy]piperidine-2,6-dione

C33H42N4O4 — CID 170979389

About 3-[4-[3-[4-[(E)-1-(dimethylamino)but-1-en-2-yl]benzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]phenoxy]piperidine-2,6-dione

3-[4-[3-[4-[(E)-1-(dimethylamino)but-1-en-2-yl]benzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]phenoxy]piperidine-2,6-dione (PubChem CID 170979389) has the molecular formula C33H42N4O4 and a molecular weight of 558.72 g/mol. Its IUPAC name is 3-[4-[3-[4-[(E)-1-(dimethylamino)but-1-en-2-yl]benzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]phenoxy]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[4-[3-[4-[(E)-1-(dimethylamino)but-1-en-2-yl]benzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]phenoxy]piperidine-2,6-dione
• PubChem CID: 170979389
• Molecular Formula: C33H42N4O4
• Molecular Weight: 558.72 g/mol
• Exact Mass: 558.32
• IUPAC Name: 3-[4-[3-[4-[(E)-1-(dimethylamino)but-1-en-2-yl]benzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]phenoxy]piperidine-2,6-dione
• SMILES: CC/C(=C\N(C)C)c1ccc(C(=O)N2CCC3(CC2)CCN(c2ccc(OC4CCC(=O)NC4=O)cc2)CC3)cc1
• InChI: InChI=1S/C33H42N4O4/c1-4-24(23-35(2)3)25-5-7-26(8-6-25)32(40)37-21-17-33(18-22-37)15-19-36(20-16-33)27-9-11-28(12-10-27)41-29-13-14-30(38)34-31(29)39/h5-12,23,29H,4,13-22H2,1-3H3,(H,34,38,39)/b24-23+
• InChIKey: GCMQVYKYTDUDJD-WCWDXBQESA-N
• XLogP: 4.71
• TPSA: 82.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.72
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-[4-[(E)-1-(dimethylamino)but-1-en-2-yl]benzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]phenoxy]piperidine-2,6-dione?

The IUPAC name of 3-[4-[3-[4-[(E)-1-(dimethylamino)but-1-en-2-yl]benzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]phenoxy]piperidine-2,6-dione (CID 170979389) is 3-[4-[3-[4-[(E)-1-(dimethylamino)but-1-en-2-yl]benzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]phenoxy]piperidine-2,6-dione.

What is the SMILES notation for 3-[4-[3-[4-[(E)-1-(dimethylamino)but-1-en-2-yl]benzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]phenoxy]piperidine-2,6-dione?

The canonical SMILES for 3-[4-[3-[4-[(E)-1-(dimethylamino)but-1-en-2-yl]benzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]phenoxy]piperidine-2,6-dione is CC/C(=C\N(C)C)c1ccc(C(=O)N2CCC3(CC2)CCN(c2ccc(OC4CCC(=O)NC4=O)cc2)CC3)cc1.

What is the InChIKey of 3-[4-[3-[4-[(E)-1-(dimethylamino)but-1-en-2-yl]benzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]phenoxy]piperidine-2,6-dione?

The InChIKey is GCMQVYKYTDUDJD-WCWDXBQESA-N. The full InChI is InChI=1S/C33H42N4O4/c1-4-24(23-35(2)3)25-5-7-26(8-6-25)32(40)37-21-17-33(18-22-37)15-19-36(20-16-33)27-9-11-28(12-10-27)41-29-13-14-30(38)34-31(29)39/h5-12,23,29H,4,13-22H2,1-3H3,(H,34,38,39)/b24-23+.

What are the key properties of 3-[4-[3-[4-[(E)-1-(dimethylamino)but-1-en-2-yl]benzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]phenoxy]piperidine-2,6-dione?

3-[4-[3-[4-[(E)-1-(dimethylamino)but-1-en-2-yl]benzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]phenoxy]piperidine-2,6-dione has a molecular weight of 558.72 g/mol, XLogP of 4.71, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[3-[4-[(E)-1-(dimethylamino)but-1-en-2-yl]benzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]phenoxy]piperidine-2,6-dione is sourced from PubChem (CID 170979389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).