methyl 1-trityl-4,5,6,7-tetrahydrobenzimidazole-5-carboxylate

C28H26N2O2 — CID 22961979

IUPACmethyl 1-trityl-4,5,6,7-tetrahydrobenzimidazole-5-carboxylate
SMILESCOC(=O)C1CCc2c(ncn2C(c2ccccc2)(c2ccccc2)c2ccccc2)C1
InChIInChI=1S/C28H26N2O2/c1-32-27(31)21-17-18-26-25(19-21)29-20-30(26)28(22-11-5-2-6-12-22,23-13-7-3-8-14-23)24-15-9-4-10-16-24/h2-16,20-21H,17-19H2,1H3
InChIKeyAWXCXDGZLJFNAI-UHFFFAOYSA-N
MW422.53 g/mol
LogP5.00
Rot. Bonds5

About methyl 1-trityl-4,5,6,7-tetrahydrobenzimidazole-5-carboxylate

methyl 1-trityl-4,5,6,7-tetrahydrobenzimidazole-5-carboxylate (PubChem CID 22961979) has the molecular formula C28H26N2O2 and a molecular weight of 422.53 g/mol. Its IUPAC name is methyl 1-trityl-4,5,6,7-tetrahydrobenzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 1-trityl-4,5,6,7-tetrahydrobenzimidazole-5-carboxylate
PubChem CID22961979
Molecular FormulaC28H26N2O2
Molecular Weight422.53 g/mol
Exact Mass422.20
IUPAC Namemethyl 1-trityl-4,5,6,7-tetrahydrobenzimidazole-5-carboxylate
SMILESCOC(=O)C1CCc2c(ncn2C(c2ccccc2)(c2ccccc2)c2ccccc2)C1
InChIInChI=1S/C28H26N2O2/c1-32-27(31)21-17-18-26-25(19-21)29-20-30(26)28(22-11-5-2-6-12-22,23-13-7-3-8-14-23)24-15-9-4-10-16-24/h2-16,20-21H,17-19H2,1H3
InChIKeyAWXCXDGZLJFNAI-UHFFFAOYSA-N
XLogP5.00
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.53
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze methyl 1-trityl-4,5,6,7-tetrahydrobenzimidazole-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 1-trityl-4,5,6,7-tetrahydrobenzimidazole-5-carboxylate?
The IUPAC name of methyl 1-trityl-4,5,6,7-tetrahydrobenzimidazole-5-carboxylate (CID 22961979) is methyl 1-trityl-4,5,6,7-tetrahydrobenzimidazole-5-carboxylate.
What is the SMILES notation for methyl 1-trityl-4,5,6,7-tetrahydrobenzimidazole-5-carboxylate?
The canonical SMILES for methyl 1-trityl-4,5,6,7-tetrahydrobenzimidazole-5-carboxylate is COC(=O)C1CCc2c(ncn2C(c2ccccc2)(c2ccccc2)c2ccccc2)C1.
What is the InChIKey of methyl 1-trityl-4,5,6,7-tetrahydrobenzimidazole-5-carboxylate?
The InChIKey is AWXCXDGZLJFNAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N2O2/c1-32-27(31)21-17-18-26-25(19-21)29-20-30(26)28(22-11-5-2-6-12-22,23-13-7-3-8-14-23)24-15-9-4-10-16-24/h2-16,20-21H,17-19H2,1H3.
What are the key properties of methyl 1-trityl-4,5,6,7-tetrahydrobenzimidazole-5-carboxylate?
methyl 1-trityl-4,5,6,7-tetrahydrobenzimidazole-5-carboxylate has a molecular weight of 422.53 g/mol, XLogP of 5.00, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-trityl-4,5,6,7-tetrahydrobenzimidazole-5-carboxylate is sourced from PubChem (CID 22961979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).