4-[(5S,9R)-3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-7-(3-pyridin-3-ylprop-2-enoyl)-1,3,7-triazaspiro[4.4]nonan-9-yl]benzonitrile

C28H21Cl2N5O3 — CID 91319890

About 4-[(5S,9R)-3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-7-(3-pyridin-3-ylprop-2-enoyl)-1,3,7-triazaspiro[4.4]nonan-9-yl]benzonitrile

4-[(5S,9R)-3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-7-(3-pyridin-3-ylprop-2-enoyl)-1,3,7-triazaspiro[4.4]nonan-9-yl]benzonitrile (PubChem CID 91319890) has the molecular formula C28H21Cl2N5O3 and a molecular weight of 546.41 g/mol. Its IUPAC name is 4-[(5S,9R)-3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-7-(3-pyridin-3-ylprop-2-enoyl)-1,3,7-triazaspiro[4.4]nonan-9-yl]benzonitrile.

Molecular Properties

• Compound Name: 4-[(5S,9R)-3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-7-(3-pyridin-3-ylprop-2-enoyl)-1,3,7-triazaspiro[4.4]nonan-9-yl]benzonitrile
• PubChem CID: 91319890
• Molecular Formula: C28H21Cl2N5O3
• Molecular Weight: 546.41 g/mol
• Exact Mass: 545.10
• IUPAC Name: 4-[(5S,9R)-3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-7-(3-pyridin-3-ylprop-2-enoyl)-1,3,7-triazaspiro[4.4]nonan-9-yl]benzonitrile
• SMILES: CN1C(=O)N(c2cc(Cl)cc(Cl)c2)C(=O)[C@]12CN(C(=O)C=Cc1cccnc1)C[C@H]2c1ccc(C#N)cc1
• InChI: InChI=1S/C28H21Cl2N5O3/c1-33-27(38)35(23-12-21(29)11-22(30)13-23)26(37)28(33)17-34(25(36)9-6-19-3-2-10-32-15-19)16-24(28)20-7-4-18(14-31)5-8-20/h2-13,15,24H,16-17H2,1H3/t24-,28+/m0/s1
• InChIKey: BOQXIAKASNVWGG-RBJSKKJNSA-N
• XLogP: 4.74
• TPSA: 97.61 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.41
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 4-[(5S,9R)-3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-7-(3-pyridin-3-ylprop-2-enoyl)-1,3,7-triazaspiro[4.4]nonan-9-yl]benzonitrile (CID 91319890) is 4-[(5S,9R)-3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-7-(3-pyridin-3-ylprop-2-enoyl)-1,3,7-triazaspiro[4.4]nonan-9-yl]benzonitrile.

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

The canonical SMILES for 4-[(5S,9R)-3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-7-(3-pyridin-3-ylprop-2-enoyl)-1,3,7-triazaspiro[4.4]nonan-9-yl]benzonitrile is CN1C(=O)N(c2cc(Cl)cc(Cl)c2)C(=O)[C@]12CN(C(=O)C=Cc1cccnc1)C[C@H]2c1ccc(C#N)cc1.

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

The InChIKey is BOQXIAKASNVWGG-RBJSKKJNSA-N. The full InChI is InChI=1S/C28H21Cl2N5O3/c1-33-27(38)35(23-12-21(29)11-22(30)13-23)26(37)28(33)17-34(25(36)9-6-19-3-2-10-32-15-19)16-24(28)20-7-4-18(14-31)5-8-20/h2-13,15,24H,16-17H2,1H3/t24-,28+/m0/s1.

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

4-[(5S,9R)-3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-7-(3-pyridin-3-ylprop-2-enoyl)-1,3,7-triazaspiro[4.4]nonan-9-yl]benzonitrile has a molecular weight of 546.41 g/mol, XLogP of 4.74, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(5S,9R)-3-(3,5-dichlorophenyl)-1-methyl-2,4-dioxo-7-(3-pyridin-3-ylprop-2-enoyl)-1,3,7-triazaspiro[4.4]nonan-9-yl]benzonitrile is sourced from PubChem (CID 91319890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).