5-[hept-6-enoyl(2-morpholin-4-ylethyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide

C30H44IN3O8 — CID 3594101

About 5-[hept-6-enoyl(2-morpholin-4-ylethyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide

5-[hept-6-enoyl(2-morpholin-4-ylethyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide (PubChem CID 3594101) has the molecular formula C30H44IN3O8 and a molecular weight of 701.60 g/mol. Its IUPAC name is 5-[hept-6-enoyl(2-morpholin-4-ylethyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide.

Molecular Properties

• Compound Name: 5-[hept-6-enoyl(2-morpholin-4-ylethyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide
• PubChem CID: 3594101
• Molecular Formula: C30H44IN3O8
• Molecular Weight: 701.60 g/mol
• Exact Mass: 701.22
• IUPAC Name: 5-[hept-6-enoyl(2-morpholin-4-ylethyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide
• SMILES: C=CCCCCC(=O)N(CCN1CCOCC1)C1CC(C(=O)NCCO)=CC(Oc2c(I)cc(CO)cc2OC)C1O
• InChI: InChI=1S/C30H44IN3O8/c1-3-4-5-6-7-27(37)34(10-9-33-11-14-41-15-12-33)24-18-22(30(39)32-8-13-35)19-25(28(24)38)42-29-23(31)16-21(20-36)17-26(29)40-2/h3,16-17,19,24-25,28,35-36,38H,1,4-15,18,20H2,2H3,(H,32,39)
• InChIKey: YOUNLYIESUKWBL-UHFFFAOYSA-N
• XLogP: 1.61
• TPSA: 141.03 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	701.60
LogP ≤ 5	1.61
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[hept-6-enoyl(2-morpholin-4-ylethyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide?

The IUPAC name of 5-[hept-6-enoyl(2-morpholin-4-ylethyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide (CID 3594101) is 5-[hept-6-enoyl(2-morpholin-4-ylethyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide.

What is the SMILES notation for 5-[hept-6-enoyl(2-morpholin-4-ylethyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide?

The canonical SMILES for 5-[hept-6-enoyl(2-morpholin-4-ylethyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide is C=CCCCCC(=O)N(CCN1CCOCC1)C1CC(C(=O)NCCO)=CC(Oc2c(I)cc(CO)cc2OC)C1O.

What is the InChIKey of 5-[hept-6-enoyl(2-morpholin-4-ylethyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide?

The InChIKey is YOUNLYIESUKWBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44IN3O8/c1-3-4-5-6-7-27(37)34(10-9-33-11-14-41-15-12-33)24-18-22(30(39)32-8-13-35)19-25(28(24)38)42-29-23(31)16-21(20-36)17-26(29)40-2/h3,16-17,19,24-25,28,35-36,38H,1,4-15,18,20H2,2H3,(H,32,39).

What are the key properties of 5-[hept-6-enoyl(2-morpholin-4-ylethyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide?

5-[hept-6-enoyl(2-morpholin-4-ylethyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide has a molecular weight of 701.60 g/mol, XLogP of 1.61, 16 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[hept-6-enoyl(2-morpholin-4-ylethyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide is sourced from PubChem (CID 3594101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).