butyl 5-amino-2-[7-[[4-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate

C31H41N3O6 — CID 175766265

About butyl 5-amino-2-[7-[[4-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate

butyl 5-amino-2-[7-[[4-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate (PubChem CID 175766265) has the molecular formula C31H41N3O6 and a molecular weight of 551.68 g/mol. Its IUPAC name is butyl 5-amino-2-[7-[[4-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate.

Molecular Properties

• Compound Name: butyl 5-amino-2-[7-[[4-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate
• PubChem CID: 175766265
• Molecular Formula: C31H41N3O6
• Molecular Weight: 551.68 g/mol
• Exact Mass: 551.30
• IUPAC Name: butyl 5-amino-2-[7-[[4-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate
• SMILES: CCCCOC(=O)C(CCC(N)=O)N1Cc2c(OCc3ccc(CN4C[C@@H](C)O[C@@H](C)C4)cc3)cccc2C1=O
• InChI: InChI=1S/C31H41N3O6/c1-4-5-15-38-31(37)27(13-14-29(32)35)34-19-26-25(30(34)36)7-6-8-28(26)39-20-24-11-9-23(10-12-24)18-33-16-21(2)40-22(3)17-33/h6-12,21-22,27H,4-5,13-20H2,1-3H3,(H2,32,35)/t21-,22+,27?
• InChIKey: GSOLCKGRWLNQCA-RRZWQVKKSA-N
• XLogP: 3.81
• TPSA: 111.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.68
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of butyl 5-amino-2-[7-[[4-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate?

The IUPAC name of butyl 5-amino-2-[7-[[4-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate (CID 175766265) is butyl 5-amino-2-[7-[[4-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate.

What is the SMILES notation for butyl 5-amino-2-[7-[[4-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate?

The canonical SMILES for butyl 5-amino-2-[7-[[4-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate is CCCCOC(=O)C(CCC(N)=O)N1Cc2c(OCc3ccc(CN4C[C@@H](C)O[C@@H](C)C4)cc3)cccc2C1=O.

What is the InChIKey of butyl 5-amino-2-[7-[[4-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate?

The InChIKey is GSOLCKGRWLNQCA-RRZWQVKKSA-N. The full InChI is InChI=1S/C31H41N3O6/c1-4-5-15-38-31(37)27(13-14-29(32)35)34-19-26-25(30(34)36)7-6-8-28(26)39-20-24-11-9-23(10-12-24)18-33-16-21(2)40-22(3)17-33/h6-12,21-22,27H,4-5,13-20H2,1-3H3,(H2,32,35)/t21-,22+,27?.

What are the key properties of butyl 5-amino-2-[7-[[4-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate?

butyl 5-amino-2-[7-[[4-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate has a molecular weight of 551.68 g/mol, XLogP of 3.81, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for butyl 5-amino-2-[7-[[4-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate is sourced from PubChem (CID 175766265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).