N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-N-[5-(4-formyl-2-iodo-6-methoxyphenoxy)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)cyclohex-3-en-1-yl]-7-methoxy-1-benzofuran-2-carboxamide

C37H43IN2O9 — CID 3251456

About N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-N-[5-(4-formyl-2-iodo-6-methoxyphenoxy)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)cyclohex-3-en-1-yl]-7-methoxy-1-benzofuran-2-carboxamide

N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-N-[5-(4-formyl-2-iodo-6-methoxyphenoxy)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)cyclohex-3-en-1-yl]-7-methoxy-1-benzofuran-2-carboxamide (PubChem CID 3251456) has the molecular formula C37H43IN2O9 and a molecular weight of 786.66 g/mol. Its IUPAC name is N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-N-[5-(4-formyl-2-iodo-6-methoxyphenoxy)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)cyclohex-3-en-1-yl]-7-methoxy-1-benzofuran-2-carboxamide.

Molecular Properties

• Compound Name: N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-N-[5-(4-formyl-2-iodo-6-methoxyphenoxy)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)cyclohex-3-en-1-yl]-7-methoxy-1-benzofuran-2-carboxamide
• PubChem CID: 3251456
• Molecular Formula: C37H43IN2O9
• Molecular Weight: 786.66 g/mol
• Exact Mass: 786.20
• IUPAC Name: N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-N-[5-(4-formyl-2-iodo-6-methoxyphenoxy)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)cyclohex-3-en-1-yl]-7-methoxy-1-benzofuran-2-carboxamide
• SMILES: COc1cc(C=O)cc(I)c1OC1C=C(C(=O)NCCO)CC(N(CC2CCC3CC2C3(C)C)C(=O)c2cc3cccc(OC)c3o2)C1O
• InChI: InChI=1S/C37H43IN2O9/c1-37(2)24-9-8-22(25(37)17-24)18-40(36(45)31-15-21-6-5-7-28(46-3)33(21)49-31)27-14-23(35(44)39-10-11-41)16-29(32(27)43)48-34-26(38)12-20(19-42)13-30(34)47-4/h5-7,12-13,15-16,19,22,24-25,27,29,32,41,43H,8-11,14,17-18H2,1-4H3,(H,39,44)
• InChIKey: YLLFOCZOLMLWRH-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 147.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	786.66
LogP ≤ 5	5.00
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 N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-N-[5-(4-formyl-2-iodo-6-methoxyphenoxy)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)cyclohex-3-en-1-yl]-7-methoxy-1-benzofuran-2-carboxamide?

The IUPAC name of N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-N-[5-(4-formyl-2-iodo-6-methoxyphenoxy)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)cyclohex-3-en-1-yl]-7-methoxy-1-benzofuran-2-carboxamide (CID 3251456) is N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-N-[5-(4-formyl-2-iodo-6-methoxyphenoxy)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)cyclohex-3-en-1-yl]-7-methoxy-1-benzofuran-2-carboxamide.

What is the SMILES notation for N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-N-[5-(4-formyl-2-iodo-6-methoxyphenoxy)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)cyclohex-3-en-1-yl]-7-methoxy-1-benzofuran-2-carboxamide?

The canonical SMILES for N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-N-[5-(4-formyl-2-iodo-6-methoxyphenoxy)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)cyclohex-3-en-1-yl]-7-methoxy-1-benzofuran-2-carboxamide is COc1cc(C=O)cc(I)c1OC1C=C(C(=O)NCCO)CC(N(CC2CCC3CC2C3(C)C)C(=O)c2cc3cccc(OC)c3o2)C1O.

What is the InChIKey of N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-N-[5-(4-formyl-2-iodo-6-methoxyphenoxy)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)cyclohex-3-en-1-yl]-7-methoxy-1-benzofuran-2-carboxamide?

The InChIKey is YLLFOCZOLMLWRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H43IN2O9/c1-37(2)24-9-8-22(25(37)17-24)18-40(36(45)31-15-21-6-5-7-28(46-3)33(21)49-31)27-14-23(35(44)39-10-11-41)16-29(32(27)43)48-34-26(38)12-20(19-42)13-30(34)47-4/h5-7,12-13,15-16,19,22,24-25,27,29,32,41,43H,8-11,14,17-18H2,1-4H3,(H,39,44).

What are the key properties of N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-N-[5-(4-formyl-2-iodo-6-methoxyphenoxy)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)cyclohex-3-en-1-yl]-7-methoxy-1-benzofuran-2-carboxamide?

N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-N-[5-(4-formyl-2-iodo-6-methoxyphenoxy)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)cyclohex-3-en-1-yl]-7-methoxy-1-benzofuran-2-carboxamide has a molecular weight of 786.66 g/mol, XLogP of 5.00, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-N-[5-(4-formyl-2-iodo-6-methoxyphenoxy)-6-hydroxy-3-(2-hydroxyethylcarbamoyl)cyclohex-3-en-1-yl]-7-methoxy-1-benzofuran-2-carboxamide is sourced from PubChem (CID 3251456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).