[4-[(5S,9R)-9-(4-cyanophenyl)-3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-7-yl]-4-oxobutyl]-trimethylazanium

C27H30Cl2N5O3+ — CID 58666327

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

[4-[(5S,9R)-9-(4-cyanophenyl)-3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-7-yl]-4-oxobutyl]-trimethylazanium (PubChem CID 58666327) has the molecular formula C27H30Cl2N5O3+ and a molecular weight of 543.48 g/mol. Its IUPAC name is [4-[(5S,9R)-9-(4-cyanophenyl)-3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-7-yl]-4-oxobutyl]-trimethylazanium.

Molecular Properties

• Compound Name: [4-[(5S,9R)-9-(4-cyanophenyl)-3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-7-yl]-4-oxobutyl]-trimethylazanium
• PubChem CID: 58666327
• Molecular Formula: C27H30Cl2N5O3+
• Molecular Weight: 543.48 g/mol
• Exact Mass: 542.17
• IUPAC Name: [4-[(5S,9R)-9-(4-cyanophenyl)-3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-7-yl]-4-oxobutyl]-trimethylazanium
• SMILES: CN1C(=O)N(c2cc(Cl)cc(Cl)c2)C(=O)[C@]12CN(C(=O)CCC[N+](C)(C)C)C[C@H]2c1ccc(C#N)cc1
• InChI: InChI=1S/C27H30Cl2N5O3/c1-31-26(37)33(22-13-20(28)12-21(29)14-22)25(36)27(31)17-32(24(35)6-5-11-34(2,3)4)16-23(27)19-9-7-18(15-30)8-10-19/h7-10,12-14,23H,5-6,11,16-17H2,1-4H3/q+1/t23-,27+/m0/s1
• InChIKey: QOOVJWMFJLNRAI-WNCULLNHSA-N
• XLogP: 4.11
• TPSA: 84.72 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.48
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [4-[(5S,9R)-9-(4-cyanophenyl)-3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-7-yl]-4-oxobutyl]-trimethylazanium (CID 58666327) is [4-[(5S,9R)-9-(4-cyanophenyl)-3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-7-yl]-4-oxobutyl]-trimethylazanium.

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

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

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

The InChIKey is QOOVJWMFJLNRAI-WNCULLNHSA-N. The full InChI is InChI=1S/C27H30Cl2N5O3/c1-31-26(37)33(22-13-20(28)12-21(29)14-22)25(36)27(31)17-32(24(35)6-5-11-34(2,3)4)16-23(27)19-9-7-18(15-30)8-10-19/h7-10,12-14,23H,5-6,11,16-17H2,1-4H3/q+1/t23-,27+/m0/s1.

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

[4-[(5S,9R)-9-(4-cyanophenyl)-3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-7-yl]-4-oxobutyl]-trimethylazanium has a molecular weight of 543.48 g/mol, XLogP of 4.11, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(5S,9R)-9-(4-cyanophenyl)-3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-7-yl]-4-oxobutyl]-trimethylazanium is sourced from PubChem (CID 58666327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).