5-carboxy-2-[[(5S,9R)-9-(4-cyanophenyl)-3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-7-yl]methyl]-N-hydroxybenzeneamine oxide

C28H23Cl2N5O6 — CID 58666342

About 5-carboxy-2-[[(5S,9R)-9-(4-cyanophenyl)-3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-7-yl]methyl]-N-hydroxybenzeneamine oxide

5-carboxy-2-[[(5S,9R)-9-(4-cyanophenyl)-3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-7-yl]methyl]-N-hydroxybenzeneamine oxide (PubChem CID 58666342) has the molecular formula C28H23Cl2N5O6 and a molecular weight of 596.43 g/mol. Its IUPAC name is 5-carboxy-2-[[(5S,9R)-9-(4-cyanophenyl)-3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-7-yl]methyl]-N-hydroxybenzeneamine oxide.

Molecular Properties

• Compound Name: 5-carboxy-2-[[(5S,9R)-9-(4-cyanophenyl)-3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-7-yl]methyl]-N-hydroxybenzeneamine oxide
• PubChem CID: 58666342
• Molecular Formula: C28H23Cl2N5O6
• Molecular Weight: 596.43 g/mol
• Exact Mass: 595.10
• IUPAC Name: 5-carboxy-2-[[(5S,9R)-9-(4-cyanophenyl)-3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-7-yl]methyl]-N-hydroxybenzeneamine oxide
• SMILES: CN1C(=O)N(c2cc(Cl)cc(Cl)c2)C(=O)[C@]12CN(Cc1ccc(C(=O)O)cc1[NH+]([O-])O)C[C@H]2c1ccc(C#N)cc1
• InChI: InChI=1S/C28H23Cl2N5O6/c1-32-27(39)34(22-10-20(29)9-21(30)11-22)26(38)28(32)15-33(14-23(28)17-4-2-16(12-31)3-5-17)13-19-7-6-18(25(36)37)8-24(19)35(40)41/h2-11,23,35,40H,13-15H2,1H3,(H,36,37)/t23-,28+/m0/s1
• InChIKey: XDGPDCDOWITVNZ-NEKDWFFYSA-N
• XLogP: 3.40
• TPSA: 152.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	596.43
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-carboxy-2-[[(5S,9R)-9-(4-cyanophenyl)-3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-7-yl]methyl]-N-hydroxybenzeneamine oxide?

The IUPAC name of 5-carboxy-2-[[(5S,9R)-9-(4-cyanophenyl)-3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-7-yl]methyl]-N-hydroxybenzeneamine oxide (CID 58666342) is 5-carboxy-2-[[(5S,9R)-9-(4-cyanophenyl)-3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-7-yl]methyl]-N-hydroxybenzeneamine oxide.

What is the SMILES notation for 5-carboxy-2-[[(5S,9R)-9-(4-cyanophenyl)-3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-7-yl]methyl]-N-hydroxybenzeneamine oxide?

The canonical SMILES for 5-carboxy-2-[[(5S,9R)-9-(4-cyanophenyl)-3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-7-yl]methyl]-N-hydroxybenzeneamine oxide is CN1C(=O)N(c2cc(Cl)cc(Cl)c2)C(=O)[C@]12CN(Cc1ccc(C(=O)O)cc1[NH+]([O-])O)C[C@H]2c1ccc(C#N)cc1.

What is the InChIKey of 5-carboxy-2-[[(5S,9R)-9-(4-cyanophenyl)-3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-7-yl]methyl]-N-hydroxybenzeneamine oxide?

The InChIKey is XDGPDCDOWITVNZ-NEKDWFFYSA-N. The full InChI is InChI=1S/C28H23Cl2N5O6/c1-32-27(39)34(22-10-20(29)9-21(30)11-22)26(38)28(32)15-33(14-23(28)17-4-2-16(12-31)3-5-17)13-19-7-6-18(25(36)37)8-24(19)35(40)41/h2-11,23,35,40H,13-15H2,1H3,(H,36,37)/t23-,28+/m0/s1.

What are the key properties of 5-carboxy-2-[[(5S,9R)-9-(4-cyanophenyl)-3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-7-yl]methyl]-N-hydroxybenzeneamine oxide?

5-carboxy-2-[[(5S,9R)-9-(4-cyanophenyl)-3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-7-yl]methyl]-N-hydroxybenzeneamine oxide has a molecular weight of 596.43 g/mol, XLogP of 3.40, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-carboxy-2-[[(5S,9R)-9-(4-cyanophenyl)-3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-7-yl]methyl]-N-hydroxybenzeneamine oxide is sourced from PubChem (CID 58666342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).