2-[[(4S)-4-[[1-(2-methoxyethyl)triazol-4-yl]methyl]-2,5-dioxoimidazolidin-1-yl]methyl]indolizine-1-carbonitrile

C19H19N7O3 — CID 129326885

About 2-[[(4S)-4-[[1-(2-methoxyethyl)triazol-4-yl]methyl]-2,5-dioxoimidazolidin-1-yl]methyl]indolizine-1-carbonitrile

2-[[(4S)-4-[[1-(2-methoxyethyl)triazol-4-yl]methyl]-2,5-dioxoimidazolidin-1-yl]methyl]indolizine-1-carbonitrile (PubChem CID 129326885) has the molecular formula C19H19N7O3 and a molecular weight of 393.41 g/mol. Its IUPAC name is 2-[[(4S)-4-[[1-(2-methoxyethyl)triazol-4-yl]methyl]-2,5-dioxoimidazolidin-1-yl]methyl]indolizine-1-carbonitrile.

Molecular Properties

• Compound Name: 2-[[(4S)-4-[[1-(2-methoxyethyl)triazol-4-yl]methyl]-2,5-dioxoimidazolidin-1-yl]methyl]indolizine-1-carbonitrile
• PubChem CID: 129326885
• Molecular Formula: C19H19N7O3
• Molecular Weight: 393.41 g/mol
• Exact Mass: 393.15
• IUPAC Name: 2-[[(4S)-4-[[1-(2-methoxyethyl)triazol-4-yl]methyl]-2,5-dioxoimidazolidin-1-yl]methyl]indolizine-1-carbonitrile
• SMILES: COCCn1cc(C[C@@H]2NC(=O)N(Cc3cn4ccccc4c3C#N)C2=O)nn1
• InChI: InChI=1S/C19H19N7O3/c1-29-7-6-25-12-14(22-23-25)8-16-18(27)26(19(28)21-16)11-13-10-24-5-3-2-4-17(24)15(13)9-20/h2-5,10,12,16H,6-8,11H2,1H3,(H,21,28)/t16-/m0/s1
• InChIKey: ODUPIXBRFXQVHQ-INIZCTEOSA-N
• XLogP: 0.71
• TPSA: 117.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	393.41
LogP ≤ 5	0.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[(4S)-4-[[1-(2-methoxyethyl)triazol-4-yl]methyl]-2,5-dioxoimidazolidin-1-yl]methyl]indolizine-1-carbonitrile?

The IUPAC name of 2-[[(4S)-4-[[1-(2-methoxyethyl)triazol-4-yl]methyl]-2,5-dioxoimidazolidin-1-yl]methyl]indolizine-1-carbonitrile (CID 129326885) is 2-[[(4S)-4-[[1-(2-methoxyethyl)triazol-4-yl]methyl]-2,5-dioxoimidazolidin-1-yl]methyl]indolizine-1-carbonitrile.

What is the SMILES notation for 2-[[(4S)-4-[[1-(2-methoxyethyl)triazol-4-yl]methyl]-2,5-dioxoimidazolidin-1-yl]methyl]indolizine-1-carbonitrile?

The canonical SMILES for 2-[[(4S)-4-[[1-(2-methoxyethyl)triazol-4-yl]methyl]-2,5-dioxoimidazolidin-1-yl]methyl]indolizine-1-carbonitrile is COCCn1cc(C[C@@H]2NC(=O)N(Cc3cn4ccccc4c3C#N)C2=O)nn1.

What is the InChIKey of 2-[[(4S)-4-[[1-(2-methoxyethyl)triazol-4-yl]methyl]-2,5-dioxoimidazolidin-1-yl]methyl]indolizine-1-carbonitrile?

The InChIKey is ODUPIXBRFXQVHQ-INIZCTEOSA-N. The full InChI is InChI=1S/C19H19N7O3/c1-29-7-6-25-12-14(22-23-25)8-16-18(27)26(19(28)21-16)11-13-10-24-5-3-2-4-17(24)15(13)9-20/h2-5,10,12,16H,6-8,11H2,1H3,(H,21,28)/t16-/m0/s1.

What are the key properties of 2-[[(4S)-4-[[1-(2-methoxyethyl)triazol-4-yl]methyl]-2,5-dioxoimidazolidin-1-yl]methyl]indolizine-1-carbonitrile?

2-[[(4S)-4-[[1-(2-methoxyethyl)triazol-4-yl]methyl]-2,5-dioxoimidazolidin-1-yl]methyl]indolizine-1-carbonitrile has a molecular weight of 393.41 g/mol, XLogP of 0.71, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(4S)-4-[[1-(2-methoxyethyl)triazol-4-yl]methyl]-2,5-dioxoimidazolidin-1-yl]methyl]indolizine-1-carbonitrile is sourced from PubChem (CID 129326885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).