N-[6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohex-3-en-1-yl]-N-(2-morpholin-4-ylethyl)oxolane-3-carboxamide

C28H40IN3O9 — CID 5072169

About N-[6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohex-3-en-1-yl]-N-(2-morpholin-4-ylethyl)oxolane-3-carboxamide

N-[6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohex-3-en-1-yl]-N-(2-morpholin-4-ylethyl)oxolane-3-carboxamide (PubChem CID 5072169) has the molecular formula C28H40IN3O9 and a molecular weight of 689.54 g/mol. Its IUPAC name is N-[6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohex-3-en-1-yl]-N-(2-morpholin-4-ylethyl)oxolane-3-carboxamide.

Molecular Properties

• Compound Name: N-[6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohex-3-en-1-yl]-N-(2-morpholin-4-ylethyl)oxolane-3-carboxamide
• PubChem CID: 5072169
• Molecular Formula: C28H40IN3O9
• Molecular Weight: 689.54 g/mol
• Exact Mass: 689.18
• IUPAC Name: N-[6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohex-3-en-1-yl]-N-(2-morpholin-4-ylethyl)oxolane-3-carboxamide
• SMILES: COc1cc(CO)cc(I)c1OC1C=C(C(=O)NCCO)CC(N(CCN2CCOCC2)C(=O)C2CCOC2)C1O
• InChI: InChI=1S/C28H40IN3O9/c1-38-24-13-18(16-34)12-21(29)26(24)41-23-15-20(27(36)30-3-8-33)14-22(25(23)35)32(28(37)19-2-9-40-17-19)5-4-31-6-10-39-11-7-31/h12-13,15,19,22-23,25,33-35H,2-11,14,16-17H2,1H3,(H,30,36)
• InChIKey: VLAMQRJPUYTVOF-UHFFFAOYSA-N
• XLogP: -0.10
• TPSA: 150.26 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	689.54
LogP ≤ 5	-0.10
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohex-3-en-1-yl]-N-(2-morpholin-4-ylethyl)oxolane-3-carboxamide?

The IUPAC name of N-[6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohex-3-en-1-yl]-N-(2-morpholin-4-ylethyl)oxolane-3-carboxamide (CID 5072169) is N-[6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohex-3-en-1-yl]-N-(2-morpholin-4-ylethyl)oxolane-3-carboxamide.

What is the SMILES notation for N-[6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohex-3-en-1-yl]-N-(2-morpholin-4-ylethyl)oxolane-3-carboxamide?

The canonical SMILES for N-[6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohex-3-en-1-yl]-N-(2-morpholin-4-ylethyl)oxolane-3-carboxamide is COc1cc(CO)cc(I)c1OC1C=C(C(=O)NCCO)CC(N(CCN2CCOCC2)C(=O)C2CCOC2)C1O.

What is the InChIKey of N-[6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohex-3-en-1-yl]-N-(2-morpholin-4-ylethyl)oxolane-3-carboxamide?

The InChIKey is VLAMQRJPUYTVOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40IN3O9/c1-38-24-13-18(16-34)12-21(29)26(24)41-23-15-20(27(36)30-3-8-33)14-22(25(23)35)32(28(37)19-2-9-40-17-19)5-4-31-6-10-39-11-7-31/h12-13,15,19,22-23,25,33-35H,2-11,14,16-17H2,1H3,(H,30,36).

What are the key properties of N-[6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohex-3-en-1-yl]-N-(2-morpholin-4-ylethyl)oxolane-3-carboxamide?

N-[6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohex-3-en-1-yl]-N-(2-morpholin-4-ylethyl)oxolane-3-carboxamide has a molecular weight of 689.54 g/mol, XLogP of -0.10, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohex-3-en-1-yl]-N-(2-morpholin-4-ylethyl)oxolane-3-carboxamide is sourced from PubChem (CID 5072169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).