diethyl 5-[[(1R)-11-azatricyclo[8.2.2.03,8]tetradeca-3,5,7-trien-11-yl]methyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate

C25H32N2O4 — CID 142819199

IUPACdiethyl 5-[[(1R)-11-azatricyclo[8.2.2.03,8]tetradeca-3,5,7-trien-11-yl]methyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate
SMILESCCOC(=O)c1[nH]c(CN2C[C@@H]3CCC2Cc2ccccc2C3)c(C(=O)OCC)c1C
InChIInChI=1S/C25H32N2O4/c1-4-30-24(28)22-16(3)23(25(29)31-5-2)26-21(22)15-27-14-17-10-11-20(27)13-19-9-7-6-8-18(19)12-17/h6-9,17,20,26H,4-5,10-15H2,1-3H3/t17-,20?/m1/s1
InChIKeyBUOODGOLJKZAKJ-DIAVIDTQSA-N
MW424.54 g/mol
LogP4.06
Rot. Bonds6

About diethyl 5-[[(1R)-11-azatricyclo[8.2.2.03,8]tetradeca-3,5,7-trien-11-yl]methyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate

diethyl 5-[[(1R)-11-azatricyclo[8.2.2.03,8]tetradeca-3,5,7-trien-11-yl]methyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate (PubChem CID 142819199) has the molecular formula C25H32N2O4 and a molecular weight of 424.54 g/mol. Its IUPAC name is diethyl 5-[[(1R)-11-azatricyclo[8.2.2.03,8]tetradeca-3,5,7-trien-11-yl]methyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 5-[[(1R)-11-azatricyclo[8.2.2.03,8]tetradeca-3,5,7-trien-11-yl]methyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate
PubChem CID142819199
Molecular FormulaC25H32N2O4
Molecular Weight424.54 g/mol
Exact Mass424.24
IUPAC Namediethyl 5-[[(1R)-11-azatricyclo[8.2.2.03,8]tetradeca-3,5,7-trien-11-yl]methyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate
SMILESCCOC(=O)c1[nH]c(CN2C[C@@H]3CCC2Cc2ccccc2C3)c(C(=O)OCC)c1C
InChIInChI=1S/C25H32N2O4/c1-4-30-24(28)22-16(3)23(25(29)31-5-2)26-21(22)15-27-14-17-10-11-20(27)13-19-9-7-6-8-18(19)12-17/h6-9,17,20,26H,4-5,10-15H2,1-3H3/t17-,20?/m1/s1
InChIKeyBUOODGOLJKZAKJ-DIAVIDTQSA-N
XLogP4.06
TPSA71.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.54
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze diethyl 5-[[(1R)-11-azatricyclo[8.2.2.03,8]tetradeca-3,5,7-trien-11-yl]methyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of diethyl 5-[[(1R)-11-azatricyclo[8.2.2.03,8]tetradeca-3,5,7-trien-11-yl]methyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate?
The IUPAC name of diethyl 5-[[(1R)-11-azatricyclo[8.2.2.03,8]tetradeca-3,5,7-trien-11-yl]methyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate (CID 142819199) is diethyl 5-[[(1R)-11-azatricyclo[8.2.2.03,8]tetradeca-3,5,7-trien-11-yl]methyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate.
What is the SMILES notation for diethyl 5-[[(1R)-11-azatricyclo[8.2.2.03,8]tetradeca-3,5,7-trien-11-yl]methyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate?
The canonical SMILES for diethyl 5-[[(1R)-11-azatricyclo[8.2.2.03,8]tetradeca-3,5,7-trien-11-yl]methyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate is CCOC(=O)c1[nH]c(CN2C[C@@H]3CCC2Cc2ccccc2C3)c(C(=O)OCC)c1C.
What is the InChIKey of diethyl 5-[[(1R)-11-azatricyclo[8.2.2.03,8]tetradeca-3,5,7-trien-11-yl]methyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate?
The InChIKey is BUOODGOLJKZAKJ-DIAVIDTQSA-N. The full InChI is InChI=1S/C25H32N2O4/c1-4-30-24(28)22-16(3)23(25(29)31-5-2)26-21(22)15-27-14-17-10-11-20(27)13-19-9-7-6-8-18(19)12-17/h6-9,17,20,26H,4-5,10-15H2,1-3H3/t17-,20?/m1/s1.
What are the key properties of diethyl 5-[[(1R)-11-azatricyclo[8.2.2.03,8]tetradeca-3,5,7-trien-11-yl]methyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate?
diethyl 5-[[(1R)-11-azatricyclo[8.2.2.03,8]tetradeca-3,5,7-trien-11-yl]methyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate has a molecular weight of 424.54 g/mol, XLogP of 4.06, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 5-[[(1R)-11-azatricyclo[8.2.2.03,8]tetradeca-3,5,7-trien-11-yl]methyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate is sourced from PubChem (CID 142819199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).