3-[6-[[(2R)-1-[[4-(4-tert-butylpiperazin-1-yl)phenyl]methyl]piperidin-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C34H45N5O4 — CID 156500660

About 3-[6-[[(2R)-1-[[4-(4-tert-butylpiperazin-1-yl)phenyl]methyl]piperidin-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[[(2R)-1-[[4-(4-tert-butylpiperazin-1-yl)phenyl]methyl]piperidin-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 156500660) has the molecular formula C34H45N5O4 and a molecular weight of 587.77 g/mol. Its IUPAC name is 3-[6-[[(2R)-1-[[4-(4-tert-butylpiperazin-1-yl)phenyl]methyl]piperidin-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[[(2R)-1-[[4-(4-tert-butylpiperazin-1-yl)phenyl]methyl]piperidin-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 156500660
• Molecular Formula: C34H45N5O4
• Molecular Weight: 587.77 g/mol
• Exact Mass: 587.35
• IUPAC Name: 3-[6-[[(2R)-1-[[4-(4-tert-butylpiperazin-1-yl)phenyl]methyl]piperidin-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: CC(C)(C)N1CCN(c2ccc(CN3CCCC[C@@H]3COc3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)cc2)CC1
• InChI: InChI=1S/C34H45N5O4/c1-34(2,3)38-18-16-36(17-19-38)26-9-7-24(8-10-26)21-37-15-5-4-6-27(37)23-43-28-11-12-29-25(20-28)22-39(33(29)42)30-13-14-31(40)35-32(30)41/h7-12,20,27,30H,4-6,13-19,21-23H2,1-3H3,(H,35,40,41)/t27-,30?/m1/s1
• InChIKey: MEBCYFAZKJENMM-NHQUYOMTSA-N
• XLogP: 3.80
• TPSA: 85.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.77
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[6-[[(2R)-1-[[4-(4-tert-butylpiperazin-1-yl)phenyl]methyl]piperidin-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[[(2R)-1-[[4-(4-tert-butylpiperazin-1-yl)phenyl]methyl]piperidin-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 156500660) is 3-[6-[[(2R)-1-[[4-(4-tert-butylpiperazin-1-yl)phenyl]methyl]piperidin-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[6-[[(2R)-1-[[4-(4-tert-butylpiperazin-1-yl)phenyl]methyl]piperidin-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[[(2R)-1-[[4-(4-tert-butylpiperazin-1-yl)phenyl]methyl]piperidin-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is CC(C)(C)N1CCN(c2ccc(CN3CCCC[C@@H]3COc3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)cc2)CC1.

What is the InChIKey of 3-[6-[[(2R)-1-[[4-(4-tert-butylpiperazin-1-yl)phenyl]methyl]piperidin-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is MEBCYFAZKJENMM-NHQUYOMTSA-N. The full InChI is InChI=1S/C34H45N5O4/c1-34(2,3)38-18-16-36(17-19-38)26-9-7-24(8-10-26)21-37-15-5-4-6-27(37)23-43-28-11-12-29-25(20-28)22-39(33(29)42)30-13-14-31(40)35-32(30)41/h7-12,20,27,30H,4-6,13-19,21-23H2,1-3H3,(H,35,40,41)/t27-,30?/m1/s1.

What are the key properties of 3-[6-[[(2R)-1-[[4-(4-tert-butylpiperazin-1-yl)phenyl]methyl]piperidin-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[6-[[(2R)-1-[[4-(4-tert-butylpiperazin-1-yl)phenyl]methyl]piperidin-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 587.77 g/mol, XLogP of 3.80, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[[(2R)-1-[[4-(4-tert-butylpiperazin-1-yl)phenyl]methyl]piperidin-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 156500660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).