4-[(9R)-7-(8-aminooctanoyl)-3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-9-yl]benzonitrile

C28H31Cl2N5O3 — CID 163535748

About 4-[(9R)-7-(8-aminooctanoyl)-3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-9-yl]benzonitrile

4-[(9R)-7-(8-aminooctanoyl)-3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-9-yl]benzonitrile (PubChem CID 163535748) has the molecular formula C28H31Cl2N5O3 and a molecular weight of 556.49 g/mol. Its IUPAC name is 4-[(9R)-7-(8-aminooctanoyl)-3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-9-yl]benzonitrile.

Molecular Properties

• Compound Name: 4-[(9R)-7-(8-aminooctanoyl)-3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-9-yl]benzonitrile
• PubChem CID: 163535748
• Molecular Formula: C28H31Cl2N5O3
• Molecular Weight: 556.49 g/mol
• Exact Mass: 555.18
• IUPAC Name: 4-[(9R)-7-(8-aminooctanoyl)-3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-9-yl]benzonitrile
• SMILES: CN1C(=O)N(c2cc(Cl)cc(Cl)c2)C(=O)C12CN(C(=O)CCCCCCCN)C[C@H]2c1ccc(C#N)cc1
• InChI: InChI=1S/C28H31Cl2N5O3/c1-33-27(38)35(23-14-21(29)13-22(30)15-23)26(37)28(33)18-34(25(36)7-5-3-2-4-6-12-31)17-24(28)20-10-8-19(16-32)9-11-20/h8-11,13-15,24H,2-7,12,17-18,31H2,1H3/t24-,28?/m0/s1
• InChIKey: DWUUNCDWTUNAJE-ZZDYIDRTSA-N
• XLogP: 4.93
• TPSA: 110.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.49
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(9R)-7-(8-aminooctanoyl)-3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-9-yl]benzonitrile?

The IUPAC name of 4-[(9R)-7-(8-aminooctanoyl)-3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-9-yl]benzonitrile (CID 163535748) is 4-[(9R)-7-(8-aminooctanoyl)-3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-9-yl]benzonitrile.

What is the SMILES notation for 4-[(9R)-7-(8-aminooctanoyl)-3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-9-yl]benzonitrile?

The canonical SMILES for 4-[(9R)-7-(8-aminooctanoyl)-3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-9-yl]benzonitrile is CN1C(=O)N(c2cc(Cl)cc(Cl)c2)C(=O)C12CN(C(=O)CCCCCCCN)C[C@H]2c1ccc(C#N)cc1.

What is the InChIKey of 4-[(9R)-7-(8-aminooctanoyl)-3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-9-yl]benzonitrile?

The InChIKey is DWUUNCDWTUNAJE-ZZDYIDRTSA-N. The full InChI is InChI=1S/C28H31Cl2N5O3/c1-33-27(38)35(23-14-21(29)13-22(30)15-23)26(37)28(33)18-34(25(36)7-5-3-2-4-6-12-31)17-24(28)20-10-8-19(16-32)9-11-20/h8-11,13-15,24H,2-7,12,17-18,31H2,1H3/t24-,28?/m0/s1.

What are the key properties of 4-[(9R)-7-(8-aminooctanoyl)-3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-9-yl]benzonitrile?

4-[(9R)-7-(8-aminooctanoyl)-3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-9-yl]benzonitrile has a molecular weight of 556.49 g/mol, XLogP of 4.93, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(9R)-7-(8-aminooctanoyl)-3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-9-yl]benzonitrile is sourced from PubChem (CID 163535748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).