dimethyl 6-methyl-7-oxo-4,4-diphenyl-1,5-diazabicyclo[3.2.0]hept-2-ene-2,3-dicarboxylate

C22H20N2O5 — CID 13017114

IUPACdimethyl 6-methyl-7-oxo-4,4-diphenyl-1,5-diazabicyclo[3.2.0]hept-2-ene-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C(c2ccccc2)(c2ccccc2)N2C(C)C(=O)N12
InChIInChI=1S/C22H20N2O5/c1-14-19(25)23-18(21(27)29-3)17(20(26)28-2)22(24(14)23,15-10-6-4-7-11-15)16-12-8-5-9-13-16/h4-14H,1-3H3
InChIKeyAERKGRDBLXIXAK-UHFFFAOYSA-N
MW392.41 g/mol
LogP1.99
Rot. Bonds4

About dimethyl 6-methyl-7-oxo-4,4-diphenyl-1,5-diazabicyclo[3.2.0]hept-2-ene-2,3-dicarboxylate

dimethyl 6-methyl-7-oxo-4,4-diphenyl-1,5-diazabicyclo[3.2.0]hept-2-ene-2,3-dicarboxylate (PubChem CID 13017114) has the molecular formula C22H20N2O5 and a molecular weight of 392.41 g/mol. Its IUPAC name is dimethyl 6-methyl-7-oxo-4,4-diphenyl-1,5-diazabicyclo[3.2.0]hept-2-ene-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 6-methyl-7-oxo-4,4-diphenyl-1,5-diazabicyclo[3.2.0]hept-2-ene-2,3-dicarboxylate
PubChem CID13017114
Molecular FormulaC22H20N2O5
Molecular Weight392.41 g/mol
Exact Mass392.14
IUPAC Namedimethyl 6-methyl-7-oxo-4,4-diphenyl-1,5-diazabicyclo[3.2.0]hept-2-ene-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C(c2ccccc2)(c2ccccc2)N2C(C)C(=O)N12
InChIInChI=1S/C22H20N2O5/c1-14-19(25)23-18(21(27)29-3)17(20(26)28-2)22(24(14)23,15-10-6-4-7-11-15)16-12-8-5-9-13-16/h4-14H,1-3H3
InChIKeyAERKGRDBLXIXAK-UHFFFAOYSA-N
XLogP1.99
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.41
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze dimethyl 6-methyl-7-oxo-4,4-diphenyl-1,5-diazabicyclo[3.2.0]hept-2-ene-2,3-dicarboxylate 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

tetramethyl 7,7-diphenyl-1H-pyrazolo[1,2-a]pyrazole-2,3,5,6-tetracarboxylate
CID 13017112
tetramethyl 3-methyl-5,5-diphenyl-1H-pyrazolo[1,2-a]pyrazole-1,2,6,7-tetracarboxylate
CID 13017115
diethyl (4R,6S)-1-oxo-4,6-diphenyl-4,6-dihydro-3H-pyrazolo[1,2-c][1,3,4]oxadiazine-7,8-dicarboxylate
CID 15880041
dimethyl (1R,2R,7S)-2-morpholin-4-yl-3-oxo-1,7-diphenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5,6-dicarboxylate
CID 102011115
dimethyl (1R,2R,7S)-2-[bis(prop-2-enyl)amino]-3-oxo-1,7-diphenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5,6-dicarboxylate
CID 102011117
dimethyl (4R,6S)-1-oxo-4,6-diphenyl-4,6-dihydro-3H-pyrazolo[1,2-c][1,3,4]oxadiazine-7,8-dicarboxylate
CID 134924566
tetramethyl 1-methyl-7,7-diphenyl-1H-pyrazolo[1,2-a]pyrazole-2,3,5,6-tetracarboxylate
CID 134925665
trimethyl (1S,2R,7S)-3-oxo-1,7-diphenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-2,5,6-tricarboxylate
CID 134983926
dimethyl (1R,7S)-5-oxo-1-phenyl-4,11-diazatricyclo[5.3.1.04,11]undec-2-ene-2,3-dicarboxylate
CID 168330520
Ethyl 1,4-dibenzyl-2-methyl-5-oxopyrazole-3-carboxylate
CID 158501213
1,2-Dimethyl 7-oxo-3-phenyl-3H,5H,6H,7H-pyrazolo[1,2-a]pyrazolidine-1,2-dicarboxylate
CID 4370146
dimethyl (1S,2S,7R)-2-morpholin-4-yl-3-oxo-1,7-diphenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5,6-dicarboxylate
CID 15442649

Frequently Asked Questions

What is the IUPAC name of dimethyl 6-methyl-7-oxo-4,4-diphenyl-1,5-diazabicyclo[3.2.0]hept-2-ene-2,3-dicarboxylate?
The IUPAC name of dimethyl 6-methyl-7-oxo-4,4-diphenyl-1,5-diazabicyclo[3.2.0]hept-2-ene-2,3-dicarboxylate (CID 13017114) is dimethyl 6-methyl-7-oxo-4,4-diphenyl-1,5-diazabicyclo[3.2.0]hept-2-ene-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 6-methyl-7-oxo-4,4-diphenyl-1,5-diazabicyclo[3.2.0]hept-2-ene-2,3-dicarboxylate?
The canonical SMILES for dimethyl 6-methyl-7-oxo-4,4-diphenyl-1,5-diazabicyclo[3.2.0]hept-2-ene-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)C(c2ccccc2)(c2ccccc2)N2C(C)C(=O)N12.
What is the InChIKey of dimethyl 6-methyl-7-oxo-4,4-diphenyl-1,5-diazabicyclo[3.2.0]hept-2-ene-2,3-dicarboxylate?
The InChIKey is AERKGRDBLXIXAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O5/c1-14-19(25)23-18(21(27)29-3)17(20(26)28-2)22(24(14)23,15-10-6-4-7-11-15)16-12-8-5-9-13-16/h4-14H,1-3H3.
What are the key properties of dimethyl 6-methyl-7-oxo-4,4-diphenyl-1,5-diazabicyclo[3.2.0]hept-2-ene-2,3-dicarboxylate?
dimethyl 6-methyl-7-oxo-4,4-diphenyl-1,5-diazabicyclo[3.2.0]hept-2-ene-2,3-dicarboxylate has a molecular weight of 392.41 g/mol, XLogP of 1.99, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 6-methyl-7-oxo-4,4-diphenyl-1,5-diazabicyclo[3.2.0]hept-2-ene-2,3-dicarboxylate is sourced from PubChem (CID 13017114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).