3-[6-[4-[2-[6-[3-[(1R)-1-aminoethyl]phenoxy]hexoxy]ethyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C33H45N5O5 — CID 164592631

About 3-[6-[4-[2-[6-[3-[(1R)-1-aminoethyl]phenoxy]hexoxy]ethyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[4-[2-[6-[3-[(1R)-1-aminoethyl]phenoxy]hexoxy]ethyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 164592631) has the molecular formula C33H45N5O5 and a molecular weight of 591.75 g/mol. Its IUPAC name is 3-[6-[4-[2-[6-[3-[(1R)-1-aminoethyl]phenoxy]hexoxy]ethyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[4-[2-[6-[3-[(1R)-1-aminoethyl]phenoxy]hexoxy]ethyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 164592631
• Molecular Formula: C33H45N5O5
• Molecular Weight: 591.75 g/mol
• Exact Mass: 591.34
• IUPAC Name: 3-[6-[4-[2-[6-[3-[(1R)-1-aminoethyl]phenoxy]hexoxy]ethyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: C[C@@H](N)c1cccc(OCCCCCCOCCN2CCN(c3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)CC2)c1
• InChI: InChI=1S/C33H45N5O5/c1-24(34)25-7-6-8-28(22-25)43-19-5-3-2-4-18-42-20-17-36-13-15-37(16-14-36)27-9-10-29-26(21-27)23-38(33(29)41)30-11-12-31(39)35-32(30)40/h6-10,21-22,24,30H,2-5,11-20,23,34H2,1H3,(H,35,39,40)/t24-,30?/m1/s1
• InChIKey: RSKXRVNABMAUNV-DDAUYOFQSA-N
• XLogP: 3.25
• TPSA: 117.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.75
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[6-[4-[2-[6-[3-[(1R)-1-aminoethyl]phenoxy]hexoxy]ethyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[4-[2-[6-[3-[(1R)-1-aminoethyl]phenoxy]hexoxy]ethyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 164592631) is 3-[6-[4-[2-[6-[3-[(1R)-1-aminoethyl]phenoxy]hexoxy]ethyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[6-[4-[2-[6-[3-[(1R)-1-aminoethyl]phenoxy]hexoxy]ethyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[4-[2-[6-[3-[(1R)-1-aminoethyl]phenoxy]hexoxy]ethyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is C[C@@H](N)c1cccc(OCCCCCCOCCN2CCN(c3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)CC2)c1.

What is the InChIKey of 3-[6-[4-[2-[6-[3-[(1R)-1-aminoethyl]phenoxy]hexoxy]ethyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is RSKXRVNABMAUNV-DDAUYOFQSA-N. The full InChI is InChI=1S/C33H45N5O5/c1-24(34)25-7-6-8-28(22-25)43-19-5-3-2-4-18-42-20-17-36-13-15-37(16-14-36)27-9-10-29-26(21-27)23-38(33(29)41)30-11-12-31(39)35-32(30)40/h6-10,21-22,24,30H,2-5,11-20,23,34H2,1H3,(H,35,39,40)/t24-,30?/m1/s1.

What are the key properties of 3-[6-[4-[2-[6-[3-[(1R)-1-aminoethyl]phenoxy]hexoxy]ethyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[6-[4-[2-[6-[3-[(1R)-1-aminoethyl]phenoxy]hexoxy]ethyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 591.75 g/mol, XLogP of 3.25, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[4-[2-[6-[3-[(1R)-1-aminoethyl]phenoxy]hexoxy]ethyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 164592631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).