3-[(R)-cyclohexyl(hydroxy)methyl]-9-[[4-(4-iodophenoxy)phenyl]methyl]-1-pentyl-1,4,9-triazaspiro[5.5]undecane-2,5-dione

C33H44IN3O4 — CID 71095302

About 3-[(R)-cyclohexyl(hydroxy)methyl]-9-[[4-(4-iodophenoxy)phenyl]methyl]-1-pentyl-1,4,9-triazaspiro[5.5]undecane-2,5-dione

3-[(R)-cyclohexyl(hydroxy)methyl]-9-[[4-(4-iodophenoxy)phenyl]methyl]-1-pentyl-1,4,9-triazaspiro[5.5]undecane-2,5-dione (PubChem CID 71095302) has the molecular formula C33H44IN3O4 and a molecular weight of 673.64 g/mol. Its IUPAC name is 3-[(R)-cyclohexyl(hydroxy)methyl]-9-[[4-(4-iodophenoxy)phenyl]methyl]-1-pentyl-1,4,9-triazaspiro[5.5]undecane-2,5-dione.

Molecular Properties

• Compound Name: 3-[(R)-cyclohexyl(hydroxy)methyl]-9-[[4-(4-iodophenoxy)phenyl]methyl]-1-pentyl-1,4,9-triazaspiro[5.5]undecane-2,5-dione
• PubChem CID: 71095302
• Molecular Formula: C33H44IN3O4
• Molecular Weight: 673.64 g/mol
• Exact Mass: 673.24
• IUPAC Name: 3-[(R)-cyclohexyl(hydroxy)methyl]-9-[[4-(4-iodophenoxy)phenyl]methyl]-1-pentyl-1,4,9-triazaspiro[5.5]undecane-2,5-dione
• SMILES: CCCCCN1C(=O)C([C@H](O)C2CCCCC2)NC(=O)C12CCN(Cc1ccc(Oc3ccc(I)cc3)cc1)CC2
• InChI: InChI=1S/C33H44IN3O4/c1-2-3-7-20-37-31(39)29(30(38)25-8-5-4-6-9-25)35-32(40)33(37)18-21-36(22-19-33)23-24-10-14-27(15-11-24)41-28-16-12-26(34)13-17-28/h10-17,25,29-30,38H,2-9,18-23H2,1H3,(H,35,40)/t29?,30-/m1/s1
• InChIKey: SJFYUUVAYBOSNA-BDCODIICSA-N
• XLogP: 5.88
• TPSA: 82.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.64
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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 3-[(R)-cyclohexyl(hydroxy)methyl]-9-[[4-(4-iodophenoxy)phenyl]methyl]-1-pentyl-1,4,9-triazaspiro[5.5]undecane-2,5-dione?

The IUPAC name of 3-[(R)-cyclohexyl(hydroxy)methyl]-9-[[4-(4-iodophenoxy)phenyl]methyl]-1-pentyl-1,4,9-triazaspiro[5.5]undecane-2,5-dione (CID 71095302) is 3-[(R)-cyclohexyl(hydroxy)methyl]-9-[[4-(4-iodophenoxy)phenyl]methyl]-1-pentyl-1,4,9-triazaspiro[5.5]undecane-2,5-dione.

What is the SMILES notation for 3-[(R)-cyclohexyl(hydroxy)methyl]-9-[[4-(4-iodophenoxy)phenyl]methyl]-1-pentyl-1,4,9-triazaspiro[5.5]undecane-2,5-dione?

The canonical SMILES for 3-[(R)-cyclohexyl(hydroxy)methyl]-9-[[4-(4-iodophenoxy)phenyl]methyl]-1-pentyl-1,4,9-triazaspiro[5.5]undecane-2,5-dione is CCCCCN1C(=O)C([C@H](O)C2CCCCC2)NC(=O)C12CCN(Cc1ccc(Oc3ccc(I)cc3)cc1)CC2.

What is the InChIKey of 3-[(R)-cyclohexyl(hydroxy)methyl]-9-[[4-(4-iodophenoxy)phenyl]methyl]-1-pentyl-1,4,9-triazaspiro[5.5]undecane-2,5-dione?

The InChIKey is SJFYUUVAYBOSNA-BDCODIICSA-N. The full InChI is InChI=1S/C33H44IN3O4/c1-2-3-7-20-37-31(39)29(30(38)25-8-5-4-6-9-25)35-32(40)33(37)18-21-36(22-19-33)23-24-10-14-27(15-11-24)41-28-16-12-26(34)13-17-28/h10-17,25,29-30,38H,2-9,18-23H2,1H3,(H,35,40)/t29?,30-/m1/s1.

What are the key properties of 3-[(R)-cyclohexyl(hydroxy)methyl]-9-[[4-(4-iodophenoxy)phenyl]methyl]-1-pentyl-1,4,9-triazaspiro[5.5]undecane-2,5-dione?

3-[(R)-cyclohexyl(hydroxy)methyl]-9-[[4-(4-iodophenoxy)phenyl]methyl]-1-pentyl-1,4,9-triazaspiro[5.5]undecane-2,5-dione has a molecular weight of 673.64 g/mol, XLogP of 5.88, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(R)-cyclohexyl(hydroxy)methyl]-9-[[4-(4-iodophenoxy)phenyl]methyl]-1-pentyl-1,4,9-triazaspiro[5.5]undecane-2,5-dione is sourced from PubChem (CID 71095302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).