1-benzyl-3-(2-methylpropyl)-9-[(4-phenoxyphenyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride

C32H38ClN3O3 — CID 10143881

About 1-benzyl-3-(2-methylpropyl)-9-[(4-phenoxyphenyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride

1-benzyl-3-(2-methylpropyl)-9-[(4-phenoxyphenyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride (PubChem CID 10143881) has the molecular formula C32H38ClN3O3 and a molecular weight of 548.13 g/mol. Its IUPAC name is 1-benzyl-3-(2-methylpropyl)-9-[(4-phenoxyphenyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride.

Molecular Properties

• Compound Name: 1-benzyl-3-(2-methylpropyl)-9-[(4-phenoxyphenyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride
• PubChem CID: 10143881
• Molecular Formula: C32H38ClN3O3
• Molecular Weight: 548.13 g/mol
• Exact Mass: 547.26
• IUPAC Name: 1-benzyl-3-(2-methylpropyl)-9-[(4-phenoxyphenyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride
• SMILES: CC(C)CC1NC(=O)C2(CCN(Cc3ccc(Oc4ccccc4)cc3)CC2)N(Cc2ccccc2)C1=O.Cl
• InChI: InChI=1S/C32H37N3O3.ClH/c1-24(2)21-29-30(36)35(23-25-9-5-3-6-10-25)32(31(37)33-29)17-19-34(20-18-32)22-26-13-15-28(16-14-26)38-27-11-7-4-8-12-27;/h3-16,24,29H,17-23H2,1-2H3,(H,33,37);1H
• InChIKey: CMSQROXDXWDJRX-UHFFFAOYSA-N
• XLogP: 5.81
• TPSA: 61.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.13
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(2-methylpropyl)-9-[(4-phenoxyphenyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride?

The IUPAC name of 1-benzyl-3-(2-methylpropyl)-9-[(4-phenoxyphenyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride (CID 10143881) is 1-benzyl-3-(2-methylpropyl)-9-[(4-phenoxyphenyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride.

What is the SMILES notation for 1-benzyl-3-(2-methylpropyl)-9-[(4-phenoxyphenyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride?

The canonical SMILES for 1-benzyl-3-(2-methylpropyl)-9-[(4-phenoxyphenyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride is CC(C)CC1NC(=O)C2(CCN(Cc3ccc(Oc4ccccc4)cc3)CC2)N(Cc2ccccc2)C1=O.Cl.

What is the InChIKey of 1-benzyl-3-(2-methylpropyl)-9-[(4-phenoxyphenyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride?

The InChIKey is CMSQROXDXWDJRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N3O3.ClH/c1-24(2)21-29-30(36)35(23-25-9-5-3-6-10-25)32(31(37)33-29)17-19-34(20-18-32)22-26-13-15-28(16-14-26)38-27-11-7-4-8-12-27;/h3-16,24,29H,17-23H2,1-2H3,(H,33,37);1H.

What are the key properties of 1-benzyl-3-(2-methylpropyl)-9-[(4-phenoxyphenyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride?

1-benzyl-3-(2-methylpropyl)-9-[(4-phenoxyphenyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride has a molecular weight of 548.13 g/mol, XLogP of 5.81, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzyl-3-(2-methylpropyl)-9-[(4-phenoxyphenyl)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione;hydrochloride is sourced from PubChem (CID 10143881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).