dimethyl 5,5,6-trimethyl-9-phenyl-1,10-diazatricyclo[5.2.1.04,10]deca-2,6-diene-2,3-dicarboxylate

C21H24N2O4 — CID 134999738

IUPACdimethyl 5,5,6-trimethyl-9-phenyl-1,10-diazatricyclo[5.2.1.04,10]deca-2,6-diene-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N2C(c3ccccc3)CC3=C(C)C(C)(C)C1N32
InChIInChI=1S/C21H24N2O4/c1-12-14-11-15(13-9-7-6-8-10-13)22-17(20(25)27-5)16(19(24)26-4)18(23(14)22)21(12,2)3/h6-10,15,18H,11H2,1-5H3
InChIKeyQKNFIFFGCBEDOB-UHFFFAOYSA-N
MW368.43 g/mol
LogP2.95
Rot. Bonds3

About dimethyl 5,5,6-trimethyl-9-phenyl-1,10-diazatricyclo[5.2.1.04,10]deca-2,6-diene-2,3-dicarboxylate

dimethyl 5,5,6-trimethyl-9-phenyl-1,10-diazatricyclo[5.2.1.04,10]deca-2,6-diene-2,3-dicarboxylate (PubChem CID 134999738) has the molecular formula C21H24N2O4 and a molecular weight of 368.43 g/mol. Its IUPAC name is dimethyl 5,5,6-trimethyl-9-phenyl-1,10-diazatricyclo[5.2.1.04,10]deca-2,6-diene-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5,5,6-trimethyl-9-phenyl-1,10-diazatricyclo[5.2.1.04,10]deca-2,6-diene-2,3-dicarboxylate
PubChem CID134999738
Molecular FormulaC21H24N2O4
Molecular Weight368.43 g/mol
Exact Mass368.17
IUPAC Namedimethyl 5,5,6-trimethyl-9-phenyl-1,10-diazatricyclo[5.2.1.04,10]deca-2,6-diene-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N2C(c3ccccc3)CC3=C(C)C(C)(C)C1N32
InChIInChI=1S/C21H24N2O4/c1-12-14-11-15(13-9-7-6-8-10-13)22-17(20(25)27-5)16(19(24)26-4)18(23(14)22)21(12,2)3/h6-10,15,18H,11H2,1-5H3
InChIKeyQKNFIFFGCBEDOB-UHFFFAOYSA-N
XLogP2.95
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

Ethyl 5,5,6-trimethyl-9-phenyl-2-(trifluoromethyl)-1,10-diazatricyclo[5.2.1.04,10]deca-2,6-diene-3-carboxylate
CID 135000248
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
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
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 (4S,9S)-6-ethyl-5,5,9-trimethyl-2-phenyl-9-(trifluoromethyl)-1,10-diazatricyclo[5.2.1.04,10]deca-2,6-diene-3-carboxylate
CID 51040455
ethyl (4S,9S)-5,5,6-trimethyl-9-phenyl-2-(trifluoromethyl)-1,10-diazatricyclo[5.2.1.04,10]deca-2,6-diene-3-carboxylate
CID 102207250
ethyl (4S,9S)-5,5,6-trimethyl-9-phenyl-3-(trifluoromethyl)-1,10-diazatricyclo[5.2.1.04,10]deca-2,6-diene-2-carboxylate
CID 102207251
1,2-Dimethyl 7-oxo-3-phenyl-3H,5H,6H,7H-pyrazolo[1,2-a]pyrazolidine-1,2-dicarboxylate
CID 4370146
methyl 2-[(2S,5E)-5-(2-methoxy-2-oxoethylidene)-1-[(1R)-1-phenylethyl]pyrrolidin-2-yl]acetate
CID 11823266

Frequently Asked Questions

What is the IUPAC name of dimethyl 5,5,6-trimethyl-9-phenyl-1,10-diazatricyclo[5.2.1.04,10]deca-2,6-diene-2,3-dicarboxylate?
The IUPAC name of dimethyl 5,5,6-trimethyl-9-phenyl-1,10-diazatricyclo[5.2.1.04,10]deca-2,6-diene-2,3-dicarboxylate (CID 134999738) is dimethyl 5,5,6-trimethyl-9-phenyl-1,10-diazatricyclo[5.2.1.04,10]deca-2,6-diene-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 5,5,6-trimethyl-9-phenyl-1,10-diazatricyclo[5.2.1.04,10]deca-2,6-diene-2,3-dicarboxylate?
The canonical SMILES for dimethyl 5,5,6-trimethyl-9-phenyl-1,10-diazatricyclo[5.2.1.04,10]deca-2,6-diene-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N2C(c3ccccc3)CC3=C(C)C(C)(C)C1N32.
What is the InChIKey of dimethyl 5,5,6-trimethyl-9-phenyl-1,10-diazatricyclo[5.2.1.04,10]deca-2,6-diene-2,3-dicarboxylate?
The InChIKey is QKNFIFFGCBEDOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O4/c1-12-14-11-15(13-9-7-6-8-10-13)22-17(20(25)27-5)16(19(24)26-4)18(23(14)22)21(12,2)3/h6-10,15,18H,11H2,1-5H3.
What are the key properties of dimethyl 5,5,6-trimethyl-9-phenyl-1,10-diazatricyclo[5.2.1.04,10]deca-2,6-diene-2,3-dicarboxylate?
dimethyl 5,5,6-trimethyl-9-phenyl-1,10-diazatricyclo[5.2.1.04,10]deca-2,6-diene-2,3-dicarboxylate has a molecular weight of 368.43 g/mol, XLogP of 2.95, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5,5,6-trimethyl-9-phenyl-1,10-diazatricyclo[5.2.1.04,10]deca-2,6-diene-2,3-dicarboxylate is sourced from PubChem (CID 134999738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).