4-[(5S,9S)-3-(3,5-dichlorophenyl)-1-methyl-7-[(2-morpholin-4-ylphenyl)methyl]-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-9-yl]benzonitrile

C31H29Cl2N5O3 — CID 91014562

About 4-[(5S,9S)-3-(3,5-dichlorophenyl)-1-methyl-7-[(2-morpholin-4-ylphenyl)methyl]-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-9-yl]benzonitrile

4-[(5S,9S)-3-(3,5-dichlorophenyl)-1-methyl-7-[(2-morpholin-4-ylphenyl)methyl]-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-9-yl]benzonitrile (PubChem CID 91014562) has the molecular formula C31H29Cl2N5O3 and a molecular weight of 590.51 g/mol. Its IUPAC name is 4-[(5S,9S)-3-(3,5-dichlorophenyl)-1-methyl-7-[(2-morpholin-4-ylphenyl)methyl]-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-9-yl]benzonitrile.

Molecular Properties

• Compound Name: 4-[(5S,9S)-3-(3,5-dichlorophenyl)-1-methyl-7-[(2-morpholin-4-ylphenyl)methyl]-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-9-yl]benzonitrile
• PubChem CID: 91014562
• Molecular Formula: C31H29Cl2N5O3
• Molecular Weight: 590.51 g/mol
• Exact Mass: 589.16
• IUPAC Name: 4-[(5S,9S)-3-(3,5-dichlorophenyl)-1-methyl-7-[(2-morpholin-4-ylphenyl)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)[C@]12CN(Cc1ccccc1N1CCOCC1)C[C@@H]2c1ccc(C#N)cc1
• InChI: InChI=1S/C31H29Cl2N5O3/c1-35-30(40)38(26-15-24(32)14-25(33)16-26)29(39)31(35)20-36(19-27(31)22-8-6-21(17-34)7-9-22)18-23-4-2-3-5-28(23)37-10-12-41-13-11-37/h2-9,14-16,27H,10-13,18-20H2,1H3/t27-,31-/m1/s1
• InChIKey: UCNKPZOJHFFDDJ-DLFZDVPBSA-N
• XLogP: 5.14
• TPSA: 80.12 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.51
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-[(5S,9S)-3-(3,5-dichlorophenyl)-1-methyl-7-[(2-morpholin-4-ylphenyl)methyl]-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-9-yl]benzonitrile (CID 91014562) is 4-[(5S,9S)-3-(3,5-dichlorophenyl)-1-methyl-7-[(2-morpholin-4-ylphenyl)methyl]-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-9-yl]benzonitrile.

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

The canonical SMILES for 4-[(5S,9S)-3-(3,5-dichlorophenyl)-1-methyl-7-[(2-morpholin-4-ylphenyl)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)[C@]12CN(Cc1ccccc1N1CCOCC1)C[C@@H]2c1ccc(C#N)cc1.

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

The InChIKey is UCNKPZOJHFFDDJ-DLFZDVPBSA-N. The full InChI is InChI=1S/C31H29Cl2N5O3/c1-35-30(40)38(26-15-24(32)14-25(33)16-26)29(39)31(35)20-36(19-27(31)22-8-6-21(17-34)7-9-22)18-23-4-2-3-5-28(23)37-10-12-41-13-11-37/h2-9,14-16,27H,10-13,18-20H2,1H3/t27-,31-/m1/s1.

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

4-[(5S,9S)-3-(3,5-dichlorophenyl)-1-methyl-7-[(2-morpholin-4-ylphenyl)methyl]-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-9-yl]benzonitrile has a molecular weight of 590.51 g/mol, XLogP of 5.14, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(5S,9S)-3-(3,5-dichlorophenyl)-1-methyl-7-[(2-morpholin-4-ylphenyl)methyl]-2,4-dioxo-1,3,7-triazaspiro[4.4]nonan-9-yl]benzonitrile is sourced from PubChem (CID 91014562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).