5-[1,3-benzodioxol-5-ylmethyl(3-methoxypropanoyl)amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide

C29H33IN2O10 — CID 4693385

About 5-[1,3-benzodioxol-5-ylmethyl(3-methoxypropanoyl)amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide

5-[1,3-benzodioxol-5-ylmethyl(3-methoxypropanoyl)amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide (PubChem CID 4693385) has the molecular formula C29H33IN2O10 and a molecular weight of 696.49 g/mol. Its IUPAC name is 5-[1,3-benzodioxol-5-ylmethyl(3-methoxypropanoyl)amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide.

Molecular Properties

• Compound Name: 5-[1,3-benzodioxol-5-ylmethyl(3-methoxypropanoyl)amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide
• PubChem CID: 4693385
• Molecular Formula: C29H33IN2O10
• Molecular Weight: 696.49 g/mol
• Exact Mass: 696.12
• IUPAC Name: 5-[1,3-benzodioxol-5-ylmethyl(3-methoxypropanoyl)amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide
• SMILES: COCCC(=O)N(Cc1ccc2c(c1)OCO2)C1CC(C(=O)NCCO)=CC(Oc2c(I)cc(C=O)cc2OC)C1O
• InChI: InChI=1S/C29H33IN2O10/c1-38-8-5-26(35)32(14-17-3-4-22-23(10-17)41-16-40-22)21-12-19(29(37)31-6-7-33)13-24(27(21)36)42-28-20(30)9-18(15-34)11-25(28)39-2/h3-4,9-11,13,15,21,24,27,33,36H,5-8,12,14,16H2,1-2H3,(H,31,37)
• InChIKey: QWMAWWINZDNBJR-UHFFFAOYSA-N
• XLogP: 1.82
• TPSA: 153.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	696.49
LogP ≤ 5	1.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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-[1,3-benzodioxol-5-ylmethyl(3-methoxypropanoyl)amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide?

The IUPAC name of 5-[1,3-benzodioxol-5-ylmethyl(3-methoxypropanoyl)amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide (CID 4693385) is 5-[1,3-benzodioxol-5-ylmethyl(3-methoxypropanoyl)amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide.

What is the SMILES notation for 5-[1,3-benzodioxol-5-ylmethyl(3-methoxypropanoyl)amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide?

The canonical SMILES for 5-[1,3-benzodioxol-5-ylmethyl(3-methoxypropanoyl)amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide is COCCC(=O)N(Cc1ccc2c(c1)OCO2)C1CC(C(=O)NCCO)=CC(Oc2c(I)cc(C=O)cc2OC)C1O.

What is the InChIKey of 5-[1,3-benzodioxol-5-ylmethyl(3-methoxypropanoyl)amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide?

The InChIKey is QWMAWWINZDNBJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33IN2O10/c1-38-8-5-26(35)32(14-17-3-4-22-23(10-17)41-16-40-22)21-12-19(29(37)31-6-7-33)13-24(27(21)36)42-28-20(30)9-18(15-34)11-25(28)39-2/h3-4,9-11,13,15,21,24,27,33,36H,5-8,12,14,16H2,1-2H3,(H,31,37).

What are the key properties of 5-[1,3-benzodioxol-5-ylmethyl(3-methoxypropanoyl)amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide?

5-[1,3-benzodioxol-5-ylmethyl(3-methoxypropanoyl)amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide has a molecular weight of 696.49 g/mol, XLogP of 1.82, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1,3-benzodioxol-5-ylmethyl(3-methoxypropanoyl)amino]-3-(4-formyl-2-iodo-6-methoxyphenoxy)-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide is sourced from PubChem (CID 4693385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).