ethyl 5-[2-tert-butyl-4-[2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)acetyl]-6-morpholin-4-ylphenoxy]pentanoate

C33H44FN3O7 — CID 67137003

About ethyl 5-[2-tert-butyl-4-[2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)acetyl]-6-morpholin-4-ylphenoxy]pentanoate

ethyl 5-[2-tert-butyl-4-[2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)acetyl]-6-morpholin-4-ylphenoxy]pentanoate (PubChem CID 67137003) has the molecular formula C33H44FN3O7 and a molecular weight of 613.73 g/mol. Its IUPAC name is ethyl 5-[2-tert-butyl-4-[2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)acetyl]-6-morpholin-4-ylphenoxy]pentanoate.

Molecular Properties

• Compound Name: ethyl 5-[2-tert-butyl-4-[2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)acetyl]-6-morpholin-4-ylphenoxy]pentanoate
• PubChem CID: 67137003
• Molecular Formula: C33H44FN3O7
• Molecular Weight: 613.73 g/mol
• Exact Mass: 613.32
• IUPAC Name: ethyl 5-[2-tert-butyl-4-[2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)acetyl]-6-morpholin-4-ylphenoxy]pentanoate
• SMILES: [H]/N=C1/c2c(cc(OC)c(OC)c2F)CN1CC(=O)c1cc(N2CCOCC2)c(OCCCCC(=O)OCC)c(C(C)(C)C)c1
• InChI: InChI=1S/C33H44FN3O7/c1-7-43-27(39)10-8-9-13-44-30-23(33(2,3)4)16-21(17-24(30)36-11-14-42-15-12-36)25(38)20-37-19-22-18-26(40-5)31(41-6)29(34)28(22)32(37)35/h16-18,35H,7-15,19-20H2,1-6H3/b35-32-
• InChIKey: QHHZABGEEDSUQN-JCUPVDEDSA-N
• XLogP: 5.11
• TPSA: 110.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.73
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	1
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 5-[2-tert-butyl-4-[2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)acetyl]-6-morpholin-4-ylphenoxy]pentanoate?

The IUPAC name of ethyl 5-[2-tert-butyl-4-[2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)acetyl]-6-morpholin-4-ylphenoxy]pentanoate (CID 67137003) is ethyl 5-[2-tert-butyl-4-[2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)acetyl]-6-morpholin-4-ylphenoxy]pentanoate.

What is the SMILES notation for ethyl 5-[2-tert-butyl-4-[2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)acetyl]-6-morpholin-4-ylphenoxy]pentanoate?

The canonical SMILES for ethyl 5-[2-tert-butyl-4-[2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)acetyl]-6-morpholin-4-ylphenoxy]pentanoate is [H]/N=C1/c2c(cc(OC)c(OC)c2F)CN1CC(=O)c1cc(N2CCOCC2)c(OCCCCC(=O)OCC)c(C(C)(C)C)c1.

What is the InChIKey of ethyl 5-[2-tert-butyl-4-[2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)acetyl]-6-morpholin-4-ylphenoxy]pentanoate?

The InChIKey is QHHZABGEEDSUQN-JCUPVDEDSA-N. The full InChI is InChI=1S/C33H44FN3O7/c1-7-43-27(39)10-8-9-13-44-30-23(33(2,3)4)16-21(17-24(30)36-11-14-42-15-12-36)25(38)20-37-19-22-18-26(40-5)31(41-6)29(34)28(22)32(37)35/h16-18,35H,7-15,19-20H2,1-6H3/b35-32-.

What are the key properties of ethyl 5-[2-tert-butyl-4-[2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)acetyl]-6-morpholin-4-ylphenoxy]pentanoate?

ethyl 5-[2-tert-butyl-4-[2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)acetyl]-6-morpholin-4-ylphenoxy]pentanoate has a molecular weight of 613.73 g/mol, XLogP of 5.11, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-[2-tert-butyl-4-[2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)acetyl]-6-morpholin-4-ylphenoxy]pentanoate is sourced from PubChem (CID 67137003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).