5-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl-dodecanoylamino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide

C39H61IN2O7 — CID 4171280

About 5-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl-dodecanoylamino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide

5-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl-dodecanoylamino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide (PubChem CID 4171280) has the molecular formula C39H61IN2O7 and a molecular weight of 796.83 g/mol. Its IUPAC name is 5-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl-dodecanoylamino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide.

Molecular Properties

• Compound Name: 5-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl-dodecanoylamino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide
• PubChem CID: 4171280
• Molecular Formula: C39H61IN2O7
• Molecular Weight: 796.83 g/mol
• Exact Mass: 796.35
• IUPAC Name: 5-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl-dodecanoylamino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide
• SMILES: CCCCCCCCCCCC(=O)N(CC1CCC2CC1C2(C)C)C1CC(C(=O)NCCO)=CC(Oc2c(I)cc(CO)cc2OC)C1O
• InChI: InChI=1S/C39H61IN2O7/c1-5-6-7-8-9-10-11-12-13-14-35(45)42(24-27-15-16-29-23-30(27)39(29,2)3)32-21-28(38(47)41-17-18-43)22-33(36(32)46)49-37-31(40)19-26(25-44)20-34(37)48-4/h19-20,22,27,29-30,32-33,36,43-44,46H,5-18,21,23-25H2,1-4H3,(H,41,47)
• InChIKey: IRQMWFDHNKHUII-UHFFFAOYSA-N
• XLogP: 6.53
• TPSA: 128.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 20
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	796.83
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl-dodecanoylamino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide?

The IUPAC name of 5-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl-dodecanoylamino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide (CID 4171280) is 5-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl-dodecanoylamino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide.

What is the SMILES notation for 5-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl-dodecanoylamino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide?

The canonical SMILES for 5-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl-dodecanoylamino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide is CCCCCCCCCCCC(=O)N(CC1CCC2CC1C2(C)C)C1CC(C(=O)NCCO)=CC(Oc2c(I)cc(CO)cc2OC)C1O.

What is the InChIKey of 5-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl-dodecanoylamino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide?

The InChIKey is IRQMWFDHNKHUII-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H61IN2O7/c1-5-6-7-8-9-10-11-12-13-14-35(45)42(24-27-15-16-29-23-30(27)39(29,2)3)32-21-28(38(47)41-17-18-43)22-33(36(32)46)49-37-31(40)19-26(25-44)20-34(37)48-4/h19-20,22,27,29-30,32-33,36,43-44,46H,5-18,21,23-25H2,1-4H3,(H,41,47).

What are the key properties of 5-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl-dodecanoylamino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide?

5-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl-dodecanoylamino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide has a molecular weight of 796.83 g/mol, XLogP of 6.53, 20 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl-dodecanoylamino]-4-hydroxy-N-(2-hydroxyethyl)-3-[4-(hydroxymethyl)-2-iodo-6-methoxyphenoxy]cyclohexene-1-carboxamide is sourced from PubChem (CID 4171280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).