methyl 5-amino-4-[1-iodo-3-oxo-7-[[4-(piperidin-4-ylmethyl)phenyl]methoxy]-1H-isoindol-2-yl]-5-oxopentanoate

C27H32IN3O5 — CID 134229053

About methyl 5-amino-4-[1-iodo-3-oxo-7-[[4-(piperidin-4-ylmethyl)phenyl]methoxy]-1H-isoindol-2-yl]-5-oxopentanoate

methyl 5-amino-4-[1-iodo-3-oxo-7-[[4-(piperidin-4-ylmethyl)phenyl]methoxy]-1H-isoindol-2-yl]-5-oxopentanoate (PubChem CID 134229053) has the molecular formula C27H32IN3O5 and a molecular weight of 605.47 g/mol. Its IUPAC name is methyl 5-amino-4-[1-iodo-3-oxo-7-[[4-(piperidin-4-ylmethyl)phenyl]methoxy]-1H-isoindol-2-yl]-5-oxopentanoate.

Molecular Properties

• Compound Name: methyl 5-amino-4-[1-iodo-3-oxo-7-[[4-(piperidin-4-ylmethyl)phenyl]methoxy]-1H-isoindol-2-yl]-5-oxopentanoate
• PubChem CID: 134229053
• Molecular Formula: C27H32IN3O5
• Molecular Weight: 605.47 g/mol
• Exact Mass: 605.14
• IUPAC Name: methyl 5-amino-4-[1-iodo-3-oxo-7-[[4-(piperidin-4-ylmethyl)phenyl]methoxy]-1H-isoindol-2-yl]-5-oxopentanoate
• SMILES: COC(=O)CCC(C(N)=O)N1C(=O)c2cccc(OCc3ccc(CC4CCNCC4)cc3)c2C1I
• InChI: InChI=1S/C27H32IN3O5/c1-35-23(32)10-9-21(26(29)33)31-25(28)24-20(27(31)34)3-2-4-22(24)36-16-19-7-5-17(6-8-19)15-18-11-13-30-14-12-18/h2-8,18,21,25,30H,9-16H2,1H3,(H2,29,33)
• InChIKey: FZWQBADPJYMMHZ-UHFFFAOYSA-N
• XLogP: 3.50
• TPSA: 110.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	605.47
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-4-[1-iodo-3-oxo-7-[[4-(piperidin-4-ylmethyl)phenyl]methoxy]-1H-isoindol-2-yl]-5-oxopentanoate?

The IUPAC name of methyl 5-amino-4-[1-iodo-3-oxo-7-[[4-(piperidin-4-ylmethyl)phenyl]methoxy]-1H-isoindol-2-yl]-5-oxopentanoate (CID 134229053) is methyl 5-amino-4-[1-iodo-3-oxo-7-[[4-(piperidin-4-ylmethyl)phenyl]methoxy]-1H-isoindol-2-yl]-5-oxopentanoate.

What is the SMILES notation for methyl 5-amino-4-[1-iodo-3-oxo-7-[[4-(piperidin-4-ylmethyl)phenyl]methoxy]-1H-isoindol-2-yl]-5-oxopentanoate?

The canonical SMILES for methyl 5-amino-4-[1-iodo-3-oxo-7-[[4-(piperidin-4-ylmethyl)phenyl]methoxy]-1H-isoindol-2-yl]-5-oxopentanoate is COC(=O)CCC(C(N)=O)N1C(=O)c2cccc(OCc3ccc(CC4CCNCC4)cc3)c2C1I.

What is the InChIKey of methyl 5-amino-4-[1-iodo-3-oxo-7-[[4-(piperidin-4-ylmethyl)phenyl]methoxy]-1H-isoindol-2-yl]-5-oxopentanoate?

The InChIKey is FZWQBADPJYMMHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32IN3O5/c1-35-23(32)10-9-21(26(29)33)31-25(28)24-20(27(31)34)3-2-4-22(24)36-16-19-7-5-17(6-8-19)15-18-11-13-30-14-12-18/h2-8,18,21,25,30H,9-16H2,1H3,(H2,29,33).

What are the key properties of methyl 5-amino-4-[1-iodo-3-oxo-7-[[4-(piperidin-4-ylmethyl)phenyl]methoxy]-1H-isoindol-2-yl]-5-oxopentanoate?

methyl 5-amino-4-[1-iodo-3-oxo-7-[[4-(piperidin-4-ylmethyl)phenyl]methoxy]-1H-isoindol-2-yl]-5-oxopentanoate has a molecular weight of 605.47 g/mol, XLogP of 3.50, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-amino-4-[1-iodo-3-oxo-7-[[4-(piperidin-4-ylmethyl)phenyl]methoxy]-1H-isoindol-2-yl]-5-oxopentanoate is sourced from PubChem (CID 134229053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).