dimethyl 1-phenyl-3-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)pyrazole-4,5-dicarboxylate

C29H33N3O4 — CID 169388396

IUPACdimethyl 1-phenyl-3-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)pyrazole-4,5-dicarboxylate
SMILESCOC(=O)c1c(-c2cc3c4c(c2)C(C)(C)CCN4CCC3(C)C)nn(-c2ccccc2)c1C(=O)OC
InChIInChI=1S/C29H33N3O4/c1-28(2)12-14-31-15-13-29(3,4)21-17-18(16-20(28)24(21)31)23-22(26(33)35-5)25(27(34)36-6)32(30-23)19-10-8-7-9-11-19/h7-11,16-17H,12-15H2,1-6H3
InChIKeyWQSWKWOUJBBMGU-UHFFFAOYSA-N
MW487.60 g/mol
LogP5.28
Rot. Bonds4

About dimethyl 1-phenyl-3-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)pyrazole-4,5-dicarboxylate

dimethyl 1-phenyl-3-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)pyrazole-4,5-dicarboxylate (PubChem CID 169388396) has the molecular formula C29H33N3O4 and a molecular weight of 487.60 g/mol. Its IUPAC name is dimethyl 1-phenyl-3-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)pyrazole-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-phenyl-3-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)pyrazole-4,5-dicarboxylate
PubChem CID169388396
Molecular FormulaC29H33N3O4
Molecular Weight487.60 g/mol
Exact Mass487.25
IUPAC Namedimethyl 1-phenyl-3-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)pyrazole-4,5-dicarboxylate
SMILESCOC(=O)c1c(-c2cc3c4c(c2)C(C)(C)CCN4CCC3(C)C)nn(-c2ccccc2)c1C(=O)OC
InChIInChI=1S/C29H33N3O4/c1-28(2)12-14-31-15-13-29(3,4)21-17-18(16-20(28)24(21)31)23-22(26(33)35-5)25(27(34)36-6)32(30-23)19-10-8-7-9-11-19/h7-11,16-17H,12-15H2,1-6H3
InChIKeyWQSWKWOUJBBMGU-UHFFFAOYSA-N
XLogP5.28
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.60
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze dimethyl 1-phenyl-3-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)pyrazole-4,5-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of dimethyl 1-phenyl-3-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)pyrazole-4,5-dicarboxylate?
The IUPAC name of dimethyl 1-phenyl-3-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)pyrazole-4,5-dicarboxylate (CID 169388396) is dimethyl 1-phenyl-3-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)pyrazole-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 1-phenyl-3-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)pyrazole-4,5-dicarboxylate?
The canonical SMILES for dimethyl 1-phenyl-3-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)pyrazole-4,5-dicarboxylate is COC(=O)c1c(-c2cc3c4c(c2)C(C)(C)CCN4CCC3(C)C)nn(-c2ccccc2)c1C(=O)OC.
What is the InChIKey of dimethyl 1-phenyl-3-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)pyrazole-4,5-dicarboxylate?
The InChIKey is WQSWKWOUJBBMGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O4/c1-28(2)12-14-31-15-13-29(3,4)21-17-18(16-20(28)24(21)31)23-22(26(33)35-5)25(27(34)36-6)32(30-23)19-10-8-7-9-11-19/h7-11,16-17H,12-15H2,1-6H3.
What are the key properties of dimethyl 1-phenyl-3-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)pyrazole-4,5-dicarboxylate?
dimethyl 1-phenyl-3-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)pyrazole-4,5-dicarboxylate has a molecular weight of 487.60 g/mol, XLogP of 5.28, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-phenyl-3-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)pyrazole-4,5-dicarboxylate is sourced from PubChem (CID 169388396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).