3-[4-[3-[2-[4-(3-aminophenoxy)piperidin-1-yl]-2-oxoethyl]pyrrolidin-1-yl]phenyl]piperidine-2,6-dione

C28H34N4O4 — CID 172570020

About 3-[4-[3-[2-[4-(3-aminophenoxy)piperidin-1-yl]-2-oxoethyl]pyrrolidin-1-yl]phenyl]piperidine-2,6-dione

3-[4-[3-[2-[4-(3-aminophenoxy)piperidin-1-yl]-2-oxoethyl]pyrrolidin-1-yl]phenyl]piperidine-2,6-dione (PubChem CID 172570020) has the molecular formula C28H34N4O4 and a molecular weight of 490.60 g/mol. Its IUPAC name is 3-[4-[3-[2-[4-(3-aminophenoxy)piperidin-1-yl]-2-oxoethyl]pyrrolidin-1-yl]phenyl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[4-[3-[2-[4-(3-aminophenoxy)piperidin-1-yl]-2-oxoethyl]pyrrolidin-1-yl]phenyl]piperidine-2,6-dione
• PubChem CID: 172570020
• Molecular Formula: C28H34N4O4
• Molecular Weight: 490.60 g/mol
• Exact Mass: 490.26
• IUPAC Name: 3-[4-[3-[2-[4-(3-aminophenoxy)piperidin-1-yl]-2-oxoethyl]pyrrolidin-1-yl]phenyl]piperidine-2,6-dione
• SMILES: Nc1cccc(OC2CCN(C(=O)CC3CCN(c4ccc(C5CCC(=O)NC5=O)cc4)C3)CC2)c1
• InChI: InChI=1S/C28H34N4O4/c29-21-2-1-3-24(17-21)36-23-11-14-31(15-12-23)27(34)16-19-10-13-32(18-19)22-6-4-20(5-7-22)25-8-9-26(33)30-28(25)35/h1-7,17,19,23,25H,8-16,18,29H2,(H,30,33,35)
• InChIKey: XEEKIYDHFNYBPH-UHFFFAOYSA-N
• XLogP: 3.08
• TPSA: 104.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.60
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-[2-[4-(3-aminophenoxy)piperidin-1-yl]-2-oxoethyl]pyrrolidin-1-yl]phenyl]piperidine-2,6-dione?

The IUPAC name of 3-[4-[3-[2-[4-(3-aminophenoxy)piperidin-1-yl]-2-oxoethyl]pyrrolidin-1-yl]phenyl]piperidine-2,6-dione (CID 172570020) is 3-[4-[3-[2-[4-(3-aminophenoxy)piperidin-1-yl]-2-oxoethyl]pyrrolidin-1-yl]phenyl]piperidine-2,6-dione.

What is the SMILES notation for 3-[4-[3-[2-[4-(3-aminophenoxy)piperidin-1-yl]-2-oxoethyl]pyrrolidin-1-yl]phenyl]piperidine-2,6-dione?

The canonical SMILES for 3-[4-[3-[2-[4-(3-aminophenoxy)piperidin-1-yl]-2-oxoethyl]pyrrolidin-1-yl]phenyl]piperidine-2,6-dione is Nc1cccc(OC2CCN(C(=O)CC3CCN(c4ccc(C5CCC(=O)NC5=O)cc4)C3)CC2)c1.

What is the InChIKey of 3-[4-[3-[2-[4-(3-aminophenoxy)piperidin-1-yl]-2-oxoethyl]pyrrolidin-1-yl]phenyl]piperidine-2,6-dione?

The InChIKey is XEEKIYDHFNYBPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N4O4/c29-21-2-1-3-24(17-21)36-23-11-14-31(15-12-23)27(34)16-19-10-13-32(18-19)22-6-4-20(5-7-22)25-8-9-26(33)30-28(25)35/h1-7,17,19,23,25H,8-16,18,29H2,(H,30,33,35).

What are the key properties of 3-[4-[3-[2-[4-(3-aminophenoxy)piperidin-1-yl]-2-oxoethyl]pyrrolidin-1-yl]phenyl]piperidine-2,6-dione?

3-[4-[3-[2-[4-(3-aminophenoxy)piperidin-1-yl]-2-oxoethyl]pyrrolidin-1-yl]phenyl]piperidine-2,6-dione has a molecular weight of 490.60 g/mol, XLogP of 3.08, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[3-[2-[4-(3-aminophenoxy)piperidin-1-yl]-2-oxoethyl]pyrrolidin-1-yl]phenyl]piperidine-2,6-dione is sourced from PubChem (CID 172570020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).