5-[(2-cyclopentylacetyl)-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide

C32H45IN2O5 — CID 5004423

About 5-[(2-cyclopentylacetyl)-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide

5-[(2-cyclopentylacetyl)-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide (PubChem CID 5004423) has the molecular formula C32H45IN2O5 and a molecular weight of 664.63 g/mol. Its IUPAC name is 5-[(2-cyclopentylacetyl)-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide.

Molecular Properties

• Compound Name: 5-[(2-cyclopentylacetyl)-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide
• PubChem CID: 5004423
• Molecular Formula: C32H45IN2O5
• Molecular Weight: 664.63 g/mol
• Exact Mass: 664.24
• IUPAC Name: 5-[(2-cyclopentylacetyl)-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide
• SMILES: CC1(C)C2CCC(CN(C(=O)CC3CCCC3)C3CC(C(=O)NCCO)=CC(Oc4ccccc4I)C3O)C1C2
• InChI: InChI=1S/C32H45IN2O5/c1-32(2)23-12-11-21(24(32)18-23)19-35(29(37)15-20-7-3-4-8-20)26-16-22(31(39)34-13-14-36)17-28(30(26)38)40-27-10-6-5-9-25(27)33/h5-6,9-10,17,20-21,23-24,26,28,30,36,38H,3-4,7-8,11-16,18-19H2,1-2H3,(H,34,39)
• InChIKey: BIQRBRCYKLIROI-UHFFFAOYSA-N
• XLogP: 4.69
• TPSA: 99.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	664.63
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 5-[(2-cyclopentylacetyl)-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide (CID 5004423) is 5-[(2-cyclopentylacetyl)-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide.

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

The canonical SMILES for 5-[(2-cyclopentylacetyl)-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide is CC1(C)C2CCC(CN(C(=O)CC3CCCC3)C3CC(C(=O)NCCO)=CC(Oc4ccccc4I)C3O)C1C2.

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

The InChIKey is BIQRBRCYKLIROI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H45IN2O5/c1-32(2)23-12-11-21(24(32)18-23)19-35(29(37)15-20-7-3-4-8-20)26-16-22(31(39)34-13-14-36)17-28(30(26)38)40-27-10-6-5-9-25(27)33/h5-6,9-10,17,20-21,23-24,26,28,30,36,38H,3-4,7-8,11-16,18-19H2,1-2H3,(H,34,39).

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

5-[(2-cyclopentylacetyl)-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide has a molecular weight of 664.63 g/mol, XLogP of 4.69, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2-cyclopentylacetyl)-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide is sourced from PubChem (CID 5004423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).