9-benzyl-4-hydroxy-2-oxo-1-[(4-phenylphenyl)methyl]-1,9-diazaspiro[5.5]undec-3-ene-3-carboxylic acid

C30H30N2O4 — CID 118113369

About 9-benzyl-4-hydroxy-2-oxo-1-[(4-phenylphenyl)methyl]-1,9-diazaspiro[5.5]undec-3-ene-3-carboxylic acid

9-benzyl-4-hydroxy-2-oxo-1-[(4-phenylphenyl)methyl]-1,9-diazaspiro[5.5]undec-3-ene-3-carboxylic acid (PubChem CID 118113369) has the molecular formula C30H30N2O4 and a molecular weight of 482.58 g/mol. Its IUPAC name is 9-benzyl-4-hydroxy-2-oxo-1-[(4-phenylphenyl)methyl]-1,9-diazaspiro[5.5]undec-3-ene-3-carboxylic acid.

Molecular Properties

• Compound Name: 9-benzyl-4-hydroxy-2-oxo-1-[(4-phenylphenyl)methyl]-1,9-diazaspiro[5.5]undec-3-ene-3-carboxylic acid
• PubChem CID: 118113369
• Molecular Formula: C30H30N2O4
• Molecular Weight: 482.58 g/mol
• Exact Mass: 482.22
• IUPAC Name: 9-benzyl-4-hydroxy-2-oxo-1-[(4-phenylphenyl)methyl]-1,9-diazaspiro[5.5]undec-3-ene-3-carboxylic acid
• SMILES: O=C(O)C1=C(O)CC2(CCN(Cc3ccccc3)CC2)N(Cc2ccc(-c3ccccc3)cc2)C1=O
• InChI: InChI=1S/C30H30N2O4/c33-26-19-30(15-17-31(18-16-30)20-22-7-3-1-4-8-22)32(28(34)27(26)29(35)36)21-23-11-13-25(14-12-23)24-9-5-2-6-10-24/h1-14,33H,15-21H2,(H,35,36)
• InChIKey: ZREMOCRSIAVAOV-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 81.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.58
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-benzyl-4-hydroxy-2-oxo-1-[(4-phenylphenyl)methyl]-1,9-diazaspiro[5.5]undec-3-ene-3-carboxylic acid?

The IUPAC name of 9-benzyl-4-hydroxy-2-oxo-1-[(4-phenylphenyl)methyl]-1,9-diazaspiro[5.5]undec-3-ene-3-carboxylic acid (CID 118113369) is 9-benzyl-4-hydroxy-2-oxo-1-[(4-phenylphenyl)methyl]-1,9-diazaspiro[5.5]undec-3-ene-3-carboxylic acid.

What is the SMILES notation for 9-benzyl-4-hydroxy-2-oxo-1-[(4-phenylphenyl)methyl]-1,9-diazaspiro[5.5]undec-3-ene-3-carboxylic acid?

The canonical SMILES for 9-benzyl-4-hydroxy-2-oxo-1-[(4-phenylphenyl)methyl]-1,9-diazaspiro[5.5]undec-3-ene-3-carboxylic acid is O=C(O)C1=C(O)CC2(CCN(Cc3ccccc3)CC2)N(Cc2ccc(-c3ccccc3)cc2)C1=O.

What is the InChIKey of 9-benzyl-4-hydroxy-2-oxo-1-[(4-phenylphenyl)methyl]-1,9-diazaspiro[5.5]undec-3-ene-3-carboxylic acid?

The InChIKey is ZREMOCRSIAVAOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N2O4/c33-26-19-30(15-17-31(18-16-30)20-22-7-3-1-4-8-22)32(28(34)27(26)29(35)36)21-23-11-13-25(14-12-23)24-9-5-2-6-10-24/h1-14,33H,15-21H2,(H,35,36).

What are the key properties of 9-benzyl-4-hydroxy-2-oxo-1-[(4-phenylphenyl)methyl]-1,9-diazaspiro[5.5]undec-3-ene-3-carboxylic acid?

9-benzyl-4-hydroxy-2-oxo-1-[(4-phenylphenyl)methyl]-1,9-diazaspiro[5.5]undec-3-ene-3-carboxylic acid has a molecular weight of 482.58 g/mol, XLogP of 5.02, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9-benzyl-4-hydroxy-2-oxo-1-[(4-phenylphenyl)methyl]-1,9-diazaspiro[5.5]undec-3-ene-3-carboxylic acid is sourced from PubChem (CID 118113369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).