diethyl 2-[[6-(tritylamino)-2-pyridinyl]methyl]propanedioate

C32H32N2O4 — CID 57198322

IUPACdiethyl 2-[[6-(tritylamino)-2-pyridinyl]methyl]propanedioate
SMILESCCOC(=O)C(Cc1cccc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)n1)C(=O)OCC
InChIInChI=1S/C32H32N2O4/c1-3-37-30(35)28(31(36)38-4-2)23-27-21-14-22-29(33-27)34-32(24-15-8-5-9-16-24,25-17-10-6-11-18-25)26-19-12-7-13-20-26/h5-22,28H,3-4,23H2,1-2H3,(H,33,34)
InChIKeyQFGCLQVKPDBUBA-UHFFFAOYSA-N
MW508.62 g/mol
LogP5.77
Rot. Bonds11

About diethyl 2-[[6-(tritylamino)-2-pyridinyl]methyl]propanedioate

diethyl 2-[[6-(tritylamino)-2-pyridinyl]methyl]propanedioate (PubChem CID 57198322) has the molecular formula C32H32N2O4 and a molecular weight of 508.62 g/mol. Its IUPAC name is diethyl 2-[[6-(tritylamino)-2-pyridinyl]methyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[[6-(tritylamino)-2-pyridinyl]methyl]propanedioate
PubChem CID57198322
Molecular FormulaC32H32N2O4
Molecular Weight508.62 g/mol
Exact Mass508.24
IUPAC Namediethyl 2-[[6-(tritylamino)-2-pyridinyl]methyl]propanedioate
SMILESCCOC(=O)C(Cc1cccc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)n1)C(=O)OCC
InChIInChI=1S/C32H32N2O4/c1-3-37-30(35)28(31(36)38-4-2)23-27-21-14-22-29(33-27)34-32(24-15-8-5-9-16-24,25-17-10-6-11-18-25)26-19-12-7-13-20-26/h5-22,28H,3-4,23H2,1-2H3,(H,33,34)
InChIKeyQFGCLQVKPDBUBA-UHFFFAOYSA-N
XLogP5.77
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.62
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze diethyl 2-[[6-(tritylamino)-2-pyridinyl]methyl]propanedioate with MolForge

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

Launch Full Analysis

Related Compounds

Ethyl 2-cyclohexyl-3-[(6-methylpyridin-2-yl)amino]-3-oxopropanoate
CID 3144503
Tert-butyl 3-[6-[4-(aminomethyl)anilino]-2-pyridinyl]-3-(4-fluorophenyl)propanoate
CID 70119962
Tert-butyl 3-[6-(4-cyanoanilino)-2-pyridinyl]-3-(4-fluorophenyl)propanoate
CID 70120375
2-[4-[4-[6-(3-Fluoroanilino)-2-pyridinyl]phenyl]cyclohexyl]acetic acid
CID 89653514
Ethyl 2-benzyl-3-[(6-methyl-2-pyridinyl)amino]-3-oxopropanoate
CID 3268762
Diethyl 2-[[6-(tritylamino)-2-pyridinyl]methylidene]propanedioate
CID 19429838
3-Oxo-3-[[6-(tritylamino)-2-pyridinyl]methoxy]propanoic acid
CID 19429846
3-[6-(Tritylamino)-2-pyridinyl]propanoic acid
CID 19429847
Ethyl 2-[6-(tritylamino)-2-pyridinyl]acetate
CID 19857128
Ethyl 2-cyclohexyloxyimino-2-[6-(tritylamino)-2-pyridinyl]acetate
CID 54111261
Ethyl 2-nitroso-2-[6-(tritylamino)-2-pyridinyl]acetate
CID 54469939
2-[[6-(Tritylamino)-2-pyridinyl]methyl]propanedioic acid
CID 67741459

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[[6-(tritylamino)-2-pyridinyl]methyl]propanedioate?
The IUPAC name of diethyl 2-[[6-(tritylamino)-2-pyridinyl]methyl]propanedioate (CID 57198322) is diethyl 2-[[6-(tritylamino)-2-pyridinyl]methyl]propanedioate.
What is the SMILES notation for diethyl 2-[[6-(tritylamino)-2-pyridinyl]methyl]propanedioate?
The canonical SMILES for diethyl 2-[[6-(tritylamino)-2-pyridinyl]methyl]propanedioate is CCOC(=O)C(Cc1cccc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)n1)C(=O)OCC.
What is the InChIKey of diethyl 2-[[6-(tritylamino)-2-pyridinyl]methyl]propanedioate?
The InChIKey is QFGCLQVKPDBUBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N2O4/c1-3-37-30(35)28(31(36)38-4-2)23-27-21-14-22-29(33-27)34-32(24-15-8-5-9-16-24,25-17-10-6-11-18-25)26-19-12-7-13-20-26/h5-22,28H,3-4,23H2,1-2H3,(H,33,34).
What are the key properties of diethyl 2-[[6-(tritylamino)-2-pyridinyl]methyl]propanedioate?
diethyl 2-[[6-(tritylamino)-2-pyridinyl]methyl]propanedioate has a molecular weight of 508.62 g/mol, XLogP of 5.77, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[[6-(tritylamino)-2-pyridinyl]methyl]propanedioate is sourced from PubChem (CID 57198322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).