N-(1-adamantylmethyl)-N-[6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-(2-iodophenoxy)cyclohex-3-en-1-yl]oxolane-2-carboxamide

C31H41IN2O6 — CID 5096494

About N-(1-adamantylmethyl)-N-[6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-(2-iodophenoxy)cyclohex-3-en-1-yl]oxolane-2-carboxamide

N-(1-adamantylmethyl)-N-[6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-(2-iodophenoxy)cyclohex-3-en-1-yl]oxolane-2-carboxamide (PubChem CID 5096494) has the molecular formula C31H41IN2O6 and a molecular weight of 664.58 g/mol. Its IUPAC name is N-(1-adamantylmethyl)-N-[6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-(2-iodophenoxy)cyclohex-3-en-1-yl]oxolane-2-carboxamide.

Molecular Properties

• Compound Name: N-(1-adamantylmethyl)-N-[6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-(2-iodophenoxy)cyclohex-3-en-1-yl]oxolane-2-carboxamide
• PubChem CID: 5096494
• Molecular Formula: C31H41IN2O6
• Molecular Weight: 664.58 g/mol
• Exact Mass: 664.20
• IUPAC Name: N-(1-adamantylmethyl)-N-[6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-(2-iodophenoxy)cyclohex-3-en-1-yl]oxolane-2-carboxamide
• SMILES: O=C(NCCO)C1=CC(Oc2ccccc2I)C(O)C(N(CC23CC4CC(CC(C4)C2)C3)C(=O)C2CCCO2)C1
• InChI: InChI=1S/C31H41IN2O6/c32-23-4-1-2-5-25(23)40-27-14-22(29(37)33-7-8-35)13-24(28(27)36)34(30(38)26-6-3-9-39-26)18-31-15-19-10-20(16-31)12-21(11-19)17-31/h1-2,4-5,14,19-21,24,26-28,35-36H,3,6-13,15-18H2,(H,33,37)
• InChIKey: HFJQMEHMMIFWQO-UHFFFAOYSA-N
• XLogP: 3.43
• TPSA: 108.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	664.58
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(1-adamantylmethyl)-N-[6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-(2-iodophenoxy)cyclohex-3-en-1-yl]oxolane-2-carboxamide?

The IUPAC name of N-(1-adamantylmethyl)-N-[6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-(2-iodophenoxy)cyclohex-3-en-1-yl]oxolane-2-carboxamide (CID 5096494) is N-(1-adamantylmethyl)-N-[6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-(2-iodophenoxy)cyclohex-3-en-1-yl]oxolane-2-carboxamide.

What is the SMILES notation for N-(1-adamantylmethyl)-N-[6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-(2-iodophenoxy)cyclohex-3-en-1-yl]oxolane-2-carboxamide?

The canonical SMILES for N-(1-adamantylmethyl)-N-[6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-(2-iodophenoxy)cyclohex-3-en-1-yl]oxolane-2-carboxamide is O=C(NCCO)C1=CC(Oc2ccccc2I)C(O)C(N(CC23CC4CC(CC(C4)C2)C3)C(=O)C2CCCO2)C1.

What is the InChIKey of N-(1-adamantylmethyl)-N-[6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-(2-iodophenoxy)cyclohex-3-en-1-yl]oxolane-2-carboxamide?

The InChIKey is HFJQMEHMMIFWQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41IN2O6/c32-23-4-1-2-5-25(23)40-27-14-22(29(37)33-7-8-35)13-24(28(27)36)34(30(38)26-6-3-9-39-26)18-31-15-19-10-20(16-31)12-21(11-19)17-31/h1-2,4-5,14,19-21,24,26-28,35-36H,3,6-13,15-18H2,(H,33,37).

What are the key properties of N-(1-adamantylmethyl)-N-[6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-(2-iodophenoxy)cyclohex-3-en-1-yl]oxolane-2-carboxamide?

N-(1-adamantylmethyl)-N-[6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-(2-iodophenoxy)cyclohex-3-en-1-yl]oxolane-2-carboxamide has a molecular weight of 664.58 g/mol, XLogP of 3.43, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-adamantylmethyl)-N-[6-hydroxy-3-(2-hydroxyethylcarbamoyl)-5-(2-iodophenoxy)cyclohex-3-en-1-yl]oxolane-2-carboxamide is sourced from PubChem (CID 5096494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).