ethyl 4-[2-tert-butyl-6-(4-cyanopiperidin-1-yl)-4-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]phenoxy]butanoate

C36H47N5O6 — CID 67139225

About ethyl 4-[2-tert-butyl-6-(4-cyanopiperidin-1-yl)-4-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]phenoxy]butanoate

ethyl 4-[2-tert-butyl-6-(4-cyanopiperidin-1-yl)-4-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]phenoxy]butanoate (PubChem CID 67139225) has the molecular formula C36H47N5O6 and a molecular weight of 645.80 g/mol. Its IUPAC name is ethyl 4-[2-tert-butyl-6-(4-cyanopiperidin-1-yl)-4-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]phenoxy]butanoate.

Molecular Properties

• Compound Name: ethyl 4-[2-tert-butyl-6-(4-cyanopiperidin-1-yl)-4-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]phenoxy]butanoate
• PubChem CID: 67139225
• Molecular Formula: C36H47N5O6
• Molecular Weight: 645.80 g/mol
• Exact Mass: 645.35
• IUPAC Name: ethyl 4-[2-tert-butyl-6-(4-cyanopiperidin-1-yl)-4-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]phenoxy]butanoate
• SMILES: [H]/N=C1/c2cc(C(=O)NC)c(OCC)cc2CN1CC(=O)c1cc(N2CCC(C#N)CC2)c(OCCCC(=O)OCC)c(C(C)(C)C)c1
• InChI: InChI=1S/C36H47N5O6/c1-7-45-31-18-25-21-41(34(38)26(25)19-27(31)35(44)39-6)22-30(42)24-16-28(36(3,4)5)33(47-15-9-10-32(43)46-8-2)29(17-24)40-13-11-23(20-37)12-14-40/h16-19,23,38H,7-15,21-22H2,1-6H3,(H,39,44)/b38-34-
• InChIKey: MAOIVQYUTQXPGH-RXJYLVDRSA-N
• XLogP: 5.23
• TPSA: 145.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.80
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-tert-butyl-6-(4-cyanopiperidin-1-yl)-4-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]phenoxy]butanoate?

The IUPAC name of ethyl 4-[2-tert-butyl-6-(4-cyanopiperidin-1-yl)-4-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]phenoxy]butanoate (CID 67139225) is ethyl 4-[2-tert-butyl-6-(4-cyanopiperidin-1-yl)-4-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]phenoxy]butanoate.

What is the SMILES notation for ethyl 4-[2-tert-butyl-6-(4-cyanopiperidin-1-yl)-4-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]phenoxy]butanoate?

The canonical SMILES for ethyl 4-[2-tert-butyl-6-(4-cyanopiperidin-1-yl)-4-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]phenoxy]butanoate is [H]/N=C1/c2cc(C(=O)NC)c(OCC)cc2CN1CC(=O)c1cc(N2CCC(C#N)CC2)c(OCCCC(=O)OCC)c(C(C)(C)C)c1.

What is the InChIKey of ethyl 4-[2-tert-butyl-6-(4-cyanopiperidin-1-yl)-4-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]phenoxy]butanoate?

The InChIKey is MAOIVQYUTQXPGH-RXJYLVDRSA-N. The full InChI is InChI=1S/C36H47N5O6/c1-7-45-31-18-25-21-41(34(38)26(25)19-27(31)35(44)39-6)22-30(42)24-16-28(36(3,4)5)33(47-15-9-10-32(43)46-8-2)29(17-24)40-13-11-23(20-37)12-14-40/h16-19,23,38H,7-15,21-22H2,1-6H3,(H,39,44)/b38-34-.

What are the key properties of ethyl 4-[2-tert-butyl-6-(4-cyanopiperidin-1-yl)-4-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]phenoxy]butanoate?

ethyl 4-[2-tert-butyl-6-(4-cyanopiperidin-1-yl)-4-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]phenoxy]butanoate has a molecular weight of 645.80 g/mol, XLogP of 5.23, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[2-tert-butyl-6-(4-cyanopiperidin-1-yl)-4-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]phenoxy]butanoate is sourced from PubChem (CID 67139225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).