1-[[(2S)-1-tritylaziridin-2-yl]methyl]benzimidazole-4,7-dione

C29H23N3O2 — CID 25138673

IUPAC1-[[(2S)-1-tritylaziridin-2-yl]methyl]benzimidazole-4,7-dione
SMILESO=C1C=CC(=O)c2c1ncn2C[C@@H]1CN1C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H23N3O2/c33-25-16-17-26(34)28-27(25)30-20-31(28)18-24-19-32(24)29(21-10-4-1-5-11-21,22-12-6-2-7-13-22)23-14-8-3-9-15-23/h1-17,20,24H,18-19H2/t24-,32?/m1/s1
InChIKeyNASRDRWUOMAFBA-IFIVVKAWSA-N
MW445.52 g/mol
LogP4.49
Rot. Bonds6

About 1-[[(2S)-1-tritylaziridin-2-yl]methyl]benzimidazole-4,7-dione

1-[[(2S)-1-tritylaziridin-2-yl]methyl]benzimidazole-4,7-dione (PubChem CID 25138673) has the molecular formula C29H23N3O2 and a molecular weight of 445.52 g/mol. Its IUPAC name is 1-[[(2S)-1-tritylaziridin-2-yl]methyl]benzimidazole-4,7-dione.

Molecular Properties

Compound Name1-[[(2S)-1-tritylaziridin-2-yl]methyl]benzimidazole-4,7-dione
PubChem CID25138673
Molecular FormulaC29H23N3O2
Molecular Weight445.52 g/mol
Exact Mass445.18
IUPAC Name1-[[(2S)-1-tritylaziridin-2-yl]methyl]benzimidazole-4,7-dione
SMILESO=C1C=CC(=O)c2c1ncn2C[C@@H]1CN1C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H23N3O2/c33-25-16-17-26(34)28-27(25)30-20-31(28)18-24-19-32(24)29(21-10-4-1-5-11-21,22-12-6-2-7-13-22)23-14-8-3-9-15-23/h1-17,20,24H,18-19H2/t24-,32?/m1/s1
InChIKeyNASRDRWUOMAFBA-IFIVVKAWSA-N
XLogP4.49
TPSA54.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[(2S)-1-tritylaziridin-2-yl]methyl]benzimidazole-4,7-dione?
The IUPAC name of 1-[[(2S)-1-tritylaziridin-2-yl]methyl]benzimidazole-4,7-dione (CID 25138673) is 1-[[(2S)-1-tritylaziridin-2-yl]methyl]benzimidazole-4,7-dione.
What is the SMILES notation for 1-[[(2S)-1-tritylaziridin-2-yl]methyl]benzimidazole-4,7-dione?
The canonical SMILES for 1-[[(2S)-1-tritylaziridin-2-yl]methyl]benzimidazole-4,7-dione is O=C1C=CC(=O)c2c1ncn2C[C@@H]1CN1C(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 1-[[(2S)-1-tritylaziridin-2-yl]methyl]benzimidazole-4,7-dione?
The InChIKey is NASRDRWUOMAFBA-IFIVVKAWSA-N. The full InChI is InChI=1S/C29H23N3O2/c33-25-16-17-26(34)28-27(25)30-20-31(28)18-24-19-32(24)29(21-10-4-1-5-11-21,22-12-6-2-7-13-22)23-14-8-3-9-15-23/h1-17,20,24H,18-19H2/t24-,32?/m1/s1.
What are the key properties of 1-[[(2S)-1-tritylaziridin-2-yl]methyl]benzimidazole-4,7-dione?
1-[[(2S)-1-tritylaziridin-2-yl]methyl]benzimidazole-4,7-dione has a molecular weight of 445.52 g/mol, XLogP of 4.49, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2S)-1-tritylaziridin-2-yl]methyl]benzimidazole-4,7-dione is sourced from PubChem (CID 25138673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).