5-[[2-(2-bicyclo[2.2.1]heptanyl)acetyl]-(3-ethoxypropyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide

C29H41IN2O6 — CID 4162019

About 5-[[2-(2-bicyclo[2.2.1]heptanyl)acetyl]-(3-ethoxypropyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide

5-[[2-(2-bicyclo[2.2.1]heptanyl)acetyl]-(3-ethoxypropyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide (PubChem CID 4162019) has the molecular formula C29H41IN2O6 and a molecular weight of 640.56 g/mol. Its IUPAC name is 5-[[2-(2-bicyclo[2.2.1]heptanyl)acetyl]-(3-ethoxypropyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide.

Molecular Properties

• Compound Name: 5-[[2-(2-bicyclo[2.2.1]heptanyl)acetyl]-(3-ethoxypropyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide
• PubChem CID: 4162019
• Molecular Formula: C29H41IN2O6
• Molecular Weight: 640.56 g/mol
• Exact Mass: 640.20
• IUPAC Name: 5-[[2-(2-bicyclo[2.2.1]heptanyl)acetyl]-(3-ethoxypropyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide
• SMILES: CCOCCCN(C(=O)CC1CC2CCC1C2)C1CC(C(=O)NCCO)=CC(Oc2ccccc2I)C1O
• InChI: InChI=1S/C29H41IN2O6/c1-2-37-13-5-11-32(27(34)18-21-15-19-8-9-20(21)14-19)24-16-22(29(36)31-10-12-33)17-26(28(24)35)38-25-7-4-3-6-23(25)30/h3-4,6-7,17,19-21,24,26,28,33,35H,2,5,8-16,18H2,1H3,(H,31,36)
• InChIKey: BSYZKRSETKSNEI-UHFFFAOYSA-N
• XLogP: 3.29
• TPSA: 108.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	640.56
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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-[[2-(2-bicyclo[2.2.1]heptanyl)acetyl]-(3-ethoxypropyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide?

The IUPAC name of 5-[[2-(2-bicyclo[2.2.1]heptanyl)acetyl]-(3-ethoxypropyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide (CID 4162019) is 5-[[2-(2-bicyclo[2.2.1]heptanyl)acetyl]-(3-ethoxypropyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide.

What is the SMILES notation for 5-[[2-(2-bicyclo[2.2.1]heptanyl)acetyl]-(3-ethoxypropyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide?

The canonical SMILES for 5-[[2-(2-bicyclo[2.2.1]heptanyl)acetyl]-(3-ethoxypropyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide is CCOCCCN(C(=O)CC1CC2CCC1C2)C1CC(C(=O)NCCO)=CC(Oc2ccccc2I)C1O.

What is the InChIKey of 5-[[2-(2-bicyclo[2.2.1]heptanyl)acetyl]-(3-ethoxypropyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide?

The InChIKey is BSYZKRSETKSNEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41IN2O6/c1-2-37-13-5-11-32(27(34)18-21-15-19-8-9-20(21)14-19)24-16-22(29(36)31-10-12-33)17-26(28(24)35)38-25-7-4-3-6-23(25)30/h3-4,6-7,17,19-21,24,26,28,33,35H,2,5,8-16,18H2,1H3,(H,31,36).

What are the key properties of 5-[[2-(2-bicyclo[2.2.1]heptanyl)acetyl]-(3-ethoxypropyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide?

5-[[2-(2-bicyclo[2.2.1]heptanyl)acetyl]-(3-ethoxypropyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide has a molecular weight of 640.56 g/mol, XLogP of 3.29, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[2-(2-bicyclo[2.2.1]heptanyl)acetyl]-(3-ethoxypropyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-3-(2-iodophenoxy)cyclohexene-1-carboxamide is sourced from PubChem (CID 4162019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).