diethyl (4S,9R)-9-(4-methoxyphenyl)-5,5,6-trimethyl-1,10-diazatricyclo[5.2.1.04,10]deca-2,6-diene-2,3-dicarboxylate

C24H30N2O5 — CID 134985636

IUPACdiethyl (4S,9R)-9-(4-methoxyphenyl)-5,5,6-trimethyl-1,10-diazatricyclo[5.2.1.04,10]deca-2,6-diene-2,3-dicarboxylate
SMILESCCOC(=O)C1=C(C(=O)OCC)N2[C@@H](c3ccc(OC)cc3)CC3=C(C)C(C)(C)[C@@H]1N32
InChIInChI=1S/C24H30N2O5/c1-7-30-22(27)19-20(23(28)31-8-2)25-18(15-9-11-16(29-6)12-10-15)13-17-14(3)24(4,5)21(19)26(17)25/h9-12,18,21H,7-8,13H2,1-6H3/t18-,21-/m1/s1
InChIKeyUHBWZQLORLMEKI-WIYYLYMNSA-N
MW426.51 g/mol
LogP3.74
Rot. Bonds6

About diethyl (4S,9R)-9-(4-methoxyphenyl)-5,5,6-trimethyl-1,10-diazatricyclo[5.2.1.04,10]deca-2,6-diene-2,3-dicarboxylate

diethyl (4S,9R)-9-(4-methoxyphenyl)-5,5,6-trimethyl-1,10-diazatricyclo[5.2.1.04,10]deca-2,6-diene-2,3-dicarboxylate (PubChem CID 134985636) has the molecular formula C24H30N2O5 and a molecular weight of 426.51 g/mol. Its IUPAC name is diethyl (4S,9R)-9-(4-methoxyphenyl)-5,5,6-trimethyl-1,10-diazatricyclo[5.2.1.04,10]deca-2,6-diene-2,3-dicarboxylate.

Molecular Properties

Compound Namediethyl (4S,9R)-9-(4-methoxyphenyl)-5,5,6-trimethyl-1,10-diazatricyclo[5.2.1.04,10]deca-2,6-diene-2,3-dicarboxylate
PubChem CID134985636
Molecular FormulaC24H30N2O5
Molecular Weight426.51 g/mol
Exact Mass426.22
IUPAC Namediethyl (4S,9R)-9-(4-methoxyphenyl)-5,5,6-trimethyl-1,10-diazatricyclo[5.2.1.04,10]deca-2,6-diene-2,3-dicarboxylate
SMILESCCOC(=O)C1=C(C(=O)OCC)N2[C@@H](c3ccc(OC)cc3)CC3=C(C)C(C)(C)[C@@H]1N32
InChIInChI=1S/C24H30N2O5/c1-7-30-22(27)19-20(23(28)31-8-2)25-18(15-9-11-16(29-6)12-10-15)13-17-14(3)24(4,5)21(19)26(17)25/h9-12,18,21H,7-8,13H2,1-6H3/t18-,21-/m1/s1
InChIKeyUHBWZQLORLMEKI-WIYYLYMNSA-N
XLogP3.74
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.51
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze diethyl (4S,9R)-9-(4-methoxyphenyl)-5,5,6-trimethyl-1,10-diazatricyclo[5.2.1.04,10]deca-2,6-diene-2,3-dicarboxylate with MolForge

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Related Compounds

ethyl (7R)-7-(4-methoxyphenyl)-3-oxo-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-6-carboxylate
CID 132255165
Ethyl 5-(4-methoxyphenyl)-2,3-dihydro-1h,5h-pyrazolo[1,2-a]pyrazole-6-carboxylate
CID 12084032
Dimethyl 5-(2-methoxyphenyl)-3,3-dimethyl-1-oxo-2,5-dihydropyrazolo[1,2-a]pyrazole-6,7-dicarboxylate
CID 15505762
Methyl 5-(2-methoxyphenyl)-3,3-dimethyl-1-oxo-2,5-dihydropyrazolo[1,2-a]pyrazole-7-carboxylate
CID 101095713
ethyl 7-(4-methoxyphenyl)-3-oxo-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-6-carboxylate
CID 101793277
dimethyl (1R,2R,7S)-7-(4-methoxyphenyl)-2-morpholin-4-yl-3-oxo-1-phenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5,6-dicarboxylate
CID 102011116
dimethyl (1R,2R,7S)-2-[bis(prop-2-enyl)amino]-7-(4-methoxyphenyl)-3-oxo-1-phenyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5,6-dicarboxylate
CID 102011118
Ethyl 5-(4-methoxyphenyl)-3,3-dimethyl-1-oxo-2,5-dihydropyrazolo[1,2-a]pyrazole-6-carboxylate
CID 134941887
dimethyl (4S,9R)-9-(4-methoxyphenyl)-5,5,6-trimethyl-1,10-diazatricyclo[5.2.1.04,10]deca-2,6-diene-2,3-dicarboxylate
CID 134984811
Dimethyl 9-(4-methoxyphenyl)-5,5,6-trimethyl-1,10-diazatricyclo[5.2.1.04,10]deca-2,6-diene-2,3-dicarboxylate
CID 135000670
(7R)-6-ethoxy-7-(4-methoxyphenyl)-5-methyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazol-3-one
CID 164666851
ethyl (4S,9S)-9-(4-methoxyphenyl)-5,5,6-trimethyl-2-(trifluoromethyl)-1,10-diazatricyclo[5.2.1.04,10]deca-2,6-diene-3-carboxylate
CID 102207248

Frequently Asked Questions

What is the IUPAC name of diethyl (4S,9R)-9-(4-methoxyphenyl)-5,5,6-trimethyl-1,10-diazatricyclo[5.2.1.04,10]deca-2,6-diene-2,3-dicarboxylate?
The IUPAC name of diethyl (4S,9R)-9-(4-methoxyphenyl)-5,5,6-trimethyl-1,10-diazatricyclo[5.2.1.04,10]deca-2,6-diene-2,3-dicarboxylate (CID 134985636) is diethyl (4S,9R)-9-(4-methoxyphenyl)-5,5,6-trimethyl-1,10-diazatricyclo[5.2.1.04,10]deca-2,6-diene-2,3-dicarboxylate.
What is the SMILES notation for diethyl (4S,9R)-9-(4-methoxyphenyl)-5,5,6-trimethyl-1,10-diazatricyclo[5.2.1.04,10]deca-2,6-diene-2,3-dicarboxylate?
The canonical SMILES for diethyl (4S,9R)-9-(4-methoxyphenyl)-5,5,6-trimethyl-1,10-diazatricyclo[5.2.1.04,10]deca-2,6-diene-2,3-dicarboxylate is CCOC(=O)C1=C(C(=O)OCC)N2[C@@H](c3ccc(OC)cc3)CC3=C(C)C(C)(C)[C@@H]1N32.
What is the InChIKey of diethyl (4S,9R)-9-(4-methoxyphenyl)-5,5,6-trimethyl-1,10-diazatricyclo[5.2.1.04,10]deca-2,6-diene-2,3-dicarboxylate?
The InChIKey is UHBWZQLORLMEKI-WIYYLYMNSA-N. The full InChI is InChI=1S/C24H30N2O5/c1-7-30-22(27)19-20(23(28)31-8-2)25-18(15-9-11-16(29-6)12-10-15)13-17-14(3)24(4,5)21(19)26(17)25/h9-12,18,21H,7-8,13H2,1-6H3/t18-,21-/m1/s1.
What are the key properties of diethyl (4S,9R)-9-(4-methoxyphenyl)-5,5,6-trimethyl-1,10-diazatricyclo[5.2.1.04,10]deca-2,6-diene-2,3-dicarboxylate?
diethyl (4S,9R)-9-(4-methoxyphenyl)-5,5,6-trimethyl-1,10-diazatricyclo[5.2.1.04,10]deca-2,6-diene-2,3-dicarboxylate has a molecular weight of 426.51 g/mol, XLogP of 3.74, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (4S,9R)-9-(4-methoxyphenyl)-5,5,6-trimethyl-1,10-diazatricyclo[5.2.1.04,10]deca-2,6-diene-2,3-dicarboxylate is sourced from PubChem (CID 134985636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).