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

C28H38IN3O8 — CID 4525364

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

5-[cyclobutanecarbonyl(2-morpholin-4-ylethyl)amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide (PubChem CID 4525364) has the molecular formula C28H38IN3O8 and a molecular weight of 671.53 g/mol. Its IUPAC name is 5-[cyclobutanecarbonyl(2-morpholin-4-ylethyl)amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide.

Molecular Properties

• Compound Name: 5-[cyclobutanecarbonyl(2-morpholin-4-ylethyl)amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide
• PubChem CID: 4525364
• Molecular Formula: C28H38IN3O8
• Molecular Weight: 671.53 g/mol
• Exact Mass: 671.17
• IUPAC Name: 5-[cyclobutanecarbonyl(2-morpholin-4-ylethyl)amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide
• SMILES: COc1cc(C=O)cc(I)c1OC1C=C(C(=O)NCCO)CC(N(CCN2CCOCC2)C(=O)C2CCC2)C1O
• InChI: InChI=1S/C28H38IN3O8/c1-38-24-14-18(17-34)13-21(29)26(24)40-23-16-20(27(36)30-5-10-33)15-22(25(23)35)32(28(37)19-3-2-4-19)7-6-31-8-11-39-12-9-31/h13-14,16-17,19,22-23,25,33,35H,2-12,15H2,1H3,(H,30,36)
• InChIKey: ISJLGXPQEAILEB-UHFFFAOYSA-N
• XLogP: 0.99
• TPSA: 137.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	671.53
LogP ≤ 5	0.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 5-[cyclobutanecarbonyl(2-morpholin-4-ylethyl)amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide (CID 4525364) is 5-[cyclobutanecarbonyl(2-morpholin-4-ylethyl)amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide.

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

The canonical SMILES for 5-[cyclobutanecarbonyl(2-morpholin-4-ylethyl)amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide is COc1cc(C=O)cc(I)c1OC1C=C(C(=O)NCCO)CC(N(CCN2CCOCC2)C(=O)C2CCC2)C1O.

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

The InChIKey is ISJLGXPQEAILEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38IN3O8/c1-38-24-14-18(17-34)13-21(29)26(24)40-23-16-20(27(36)30-5-10-33)15-22(25(23)35)32(28(37)19-3-2-4-19)7-6-31-8-11-39-12-9-31/h13-14,16-17,19,22-23,25,33,35H,2-12,15H2,1H3,(H,30,36).

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

5-[cyclobutanecarbonyl(2-morpholin-4-ylethyl)amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide has a molecular weight of 671.53 g/mol, XLogP of 0.99, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[cyclobutanecarbonyl(2-morpholin-4-ylethyl)amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide is sourced from PubChem (CID 4525364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).