4-[7-benzyl-9-(4-cyanophenyl)-3-(3,5-dichlorophenyl)-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-1-yl]butanoic acid

C30H26Cl2N4O4 — CID 23588261

About 4-[7-benzyl-9-(4-cyanophenyl)-3-(3,5-dichlorophenyl)-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-1-yl]butanoic acid

4-[7-benzyl-9-(4-cyanophenyl)-3-(3,5-dichlorophenyl)-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-1-yl]butanoic acid (PubChem CID 23588261) has the molecular formula C30H26Cl2N4O4 and a molecular weight of 577.47 g/mol. Its IUPAC name is 4-[7-benzyl-9-(4-cyanophenyl)-3-(3,5-dichlorophenyl)-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-1-yl]butanoic acid.

Molecular Properties

• Compound Name: 4-[7-benzyl-9-(4-cyanophenyl)-3-(3,5-dichlorophenyl)-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-1-yl]butanoic acid
• PubChem CID: 23588261
• Molecular Formula: C30H26Cl2N4O4
• Molecular Weight: 577.47 g/mol
• Exact Mass: 576.13
• IUPAC Name: 4-[7-benzyl-9-(4-cyanophenyl)-3-(3,5-dichlorophenyl)-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-1-yl]butanoic acid
• SMILES: N#Cc1ccc(C2CN(Cc3ccccc3)CC23C(=O)N(c2cc(Cl)cc(Cl)c2)C(=O)N3CCCC(=O)O)cc1
• InChI: InChI=1S/C30H26Cl2N4O4/c31-23-13-24(32)15-25(14-23)36-28(39)30(35(29(36)40)12-4-7-27(37)38)19-34(17-21-5-2-1-3-6-21)18-26(30)22-10-8-20(16-33)9-11-22/h1-3,5-6,8-11,13-15,26H,4,7,12,17-19H2,(H,37,38)
• InChIKey: NHBHKSYEGSBGMY-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 104.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.47
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[7-benzyl-9-(4-cyanophenyl)-3-(3,5-dichlorophenyl)-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-1-yl]butanoic acid?

The IUPAC name of 4-[7-benzyl-9-(4-cyanophenyl)-3-(3,5-dichlorophenyl)-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-1-yl]butanoic acid (CID 23588261) is 4-[7-benzyl-9-(4-cyanophenyl)-3-(3,5-dichlorophenyl)-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-1-yl]butanoic acid.

What is the SMILES notation for 4-[7-benzyl-9-(4-cyanophenyl)-3-(3,5-dichlorophenyl)-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-1-yl]butanoic acid?

The canonical SMILES for 4-[7-benzyl-9-(4-cyanophenyl)-3-(3,5-dichlorophenyl)-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-1-yl]butanoic acid is N#Cc1ccc(C2CN(Cc3ccccc3)CC23C(=O)N(c2cc(Cl)cc(Cl)c2)C(=O)N3CCCC(=O)O)cc1.

What is the InChIKey of 4-[7-benzyl-9-(4-cyanophenyl)-3-(3,5-dichlorophenyl)-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-1-yl]butanoic acid?

The InChIKey is NHBHKSYEGSBGMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26Cl2N4O4/c31-23-13-24(32)15-25(14-23)36-28(39)30(35(29(36)40)12-4-7-27(37)38)19-34(17-21-5-2-1-3-6-21)18-26(30)22-10-8-20(16-33)9-11-22/h1-3,5-6,8-11,13-15,26H,4,7,12,17-19H2,(H,37,38).

What are the key properties of 4-[7-benzyl-9-(4-cyanophenyl)-3-(3,5-dichlorophenyl)-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-1-yl]butanoic acid?

4-[7-benzyl-9-(4-cyanophenyl)-3-(3,5-dichlorophenyl)-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-1-yl]butanoic acid has a molecular weight of 577.47 g/mol, XLogP of 5.54, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[7-benzyl-9-(4-cyanophenyl)-3-(3,5-dichlorophenyl)-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-1-yl]butanoic acid is sourced from PubChem (CID 23588261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).