3-[6-[[(1-benzylpiperidin-4-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]-1-[2-(1-methylthiiran-1-yl)ethoxymethyl]piperidine-2,6-dione;ethane;molecular hydrogen

C34H50N4O4S — CID 168960419

About 3-[6-[[(1-benzylpiperidin-4-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]-1-[2-(1-methylthiiran-1-yl)ethoxymethyl]piperidine-2,6-dione;ethane;molecular hydrogen

3-[6-[[(1-benzylpiperidin-4-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]-1-[2-(1-methylthiiran-1-yl)ethoxymethyl]piperidine-2,6-dione;ethane;molecular hydrogen (PubChem CID 168960419) has the molecular formula C34H50N4O4S and a molecular weight of 610.87 g/mol. Its IUPAC name is 3-[6-[[(1-benzylpiperidin-4-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]-1-[2-(1-methylthiiran-1-yl)ethoxymethyl]piperidine-2,6-dione;ethane;molecular hydrogen.

Molecular Properties

• Compound Name: 3-[6-[[(1-benzylpiperidin-4-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]-1-[2-(1-methylthiiran-1-yl)ethoxymethyl]piperidine-2,6-dione;ethane;molecular hydrogen
• PubChem CID: 168960419
• Molecular Formula: C34H50N4O4S
• Molecular Weight: 610.87 g/mol
• Exact Mass: 610.36
• IUPAC Name: 3-[6-[[(1-benzylpiperidin-4-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]-1-[2-(1-methylthiiran-1-yl)ethoxymethyl]piperidine-2,6-dione;ethane;molecular hydrogen
• SMILES: CC.CS1(CCOCN2C(=O)CCC(N3Cc4cc(CNC5CCN(Cc6ccccc6)CC5)ccc4C3=O)C2=O)CC1.[H][H]
• InChI: InChI=1S/C32H42N4O4S.C2H6.H2/c1-41(17-18-41)16-15-40-23-36-30(37)10-9-29(32(36)39)35-22-26-19-25(7-8-28(26)31(35)38)20-33-27-11-13-34(14-12-27)21-24-5-3-2-4-6-24;1-2;/h2-8,19,27,29,33H,9-18,20-23H2,1H3;1-2H3;1H
• InChIKey: WQFYJYKNCLVYSO-UHFFFAOYSA-N
• XLogP: 4.61
• TPSA: 82.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	610.87
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[6-[[(1-benzylpiperidin-4-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]-1-[2-(1-methylthiiran-1-yl)ethoxymethyl]piperidine-2,6-dione;ethane;molecular hydrogen?

The IUPAC name of 3-[6-[[(1-benzylpiperidin-4-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]-1-[2-(1-methylthiiran-1-yl)ethoxymethyl]piperidine-2,6-dione;ethane;molecular hydrogen (CID 168960419) is 3-[6-[[(1-benzylpiperidin-4-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]-1-[2-(1-methylthiiran-1-yl)ethoxymethyl]piperidine-2,6-dione;ethane;molecular hydrogen.

What is the SMILES notation for 3-[6-[[(1-benzylpiperidin-4-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]-1-[2-(1-methylthiiran-1-yl)ethoxymethyl]piperidine-2,6-dione;ethane;molecular hydrogen?

The canonical SMILES for 3-[6-[[(1-benzylpiperidin-4-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]-1-[2-(1-methylthiiran-1-yl)ethoxymethyl]piperidine-2,6-dione;ethane;molecular hydrogen is CC.CS1(CCOCN2C(=O)CCC(N3Cc4cc(CNC5CCN(Cc6ccccc6)CC5)ccc4C3=O)C2=O)CC1.[H][H].

What is the InChIKey of 3-[6-[[(1-benzylpiperidin-4-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]-1-[2-(1-methylthiiran-1-yl)ethoxymethyl]piperidine-2,6-dione;ethane;molecular hydrogen?

The InChIKey is WQFYJYKNCLVYSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42N4O4S.C2H6.H2/c1-41(17-18-41)16-15-40-23-36-30(37)10-9-29(32(36)39)35-22-26-19-25(7-8-28(26)31(35)38)20-33-27-11-13-34(14-12-27)21-24-5-3-2-4-6-24;1-2;/h2-8,19,27,29,33H,9-18,20-23H2,1H3;1-2H3;1H.

What are the key properties of 3-[6-[[(1-benzylpiperidin-4-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]-1-[2-(1-methylthiiran-1-yl)ethoxymethyl]piperidine-2,6-dione;ethane;molecular hydrogen?

3-[6-[[(1-benzylpiperidin-4-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]-1-[2-(1-methylthiiran-1-yl)ethoxymethyl]piperidine-2,6-dione;ethane;molecular hydrogen has a molecular weight of 610.87 g/mol, XLogP of 4.61, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[[(1-benzylpiperidin-4-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]-1-[2-(1-methylthiiran-1-yl)ethoxymethyl]piperidine-2,6-dione;ethane;molecular hydrogen is sourced from PubChem (CID 168960419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).