diethyl (6E,8Z)-9-[3-[(6E,8Z)-3,4-bis(ethoxycarbonyl)-6-methyl-2,5-diazabicyclo[8.3.1]tetradeca-1(13),6,8,10(14),11-pentaen-9-yl]-2,4-dihydroxycyclobutyl]-6-methyl-2,5-diazabicyclo[8.3.1]tetradeca-1(13),6,8,10(14),11-pentaene-3,4-dicarboxylate

C42H52N4O10 — CID 59972194

IUPACdiethyl (6E,8Z)-9-[3-[(6E,8Z)-3,4-bis(ethoxycarbonyl)-6-methyl-2,5-diazabicyclo[8.3.1]tetradeca-1(13),6,8,10(14),11-pentaen-9-yl]-2,4-dihydroxycyclobutyl]-6-methyl-2,5-diazabicyclo[8.3.1]tetradeca-1(13),6,8,10(14),11-pentaene-3,4-dicarboxylate
SMILESCCOC(=O)C1N/C(C)=C/C=C(/C2C(O)C(/C3=C/C=C(\C)NC(C(=O)OCC)C(C(=O)OCC)Nc4cccc3c4)C2O)c2cccc(c2)NC1C(=O)OCC
InChIInChI=1S/C42H52N4O10/c1-7-53-39(49)33-35(41(51)55-9-3)45-27-15-11-13-25(21-27)29(19-17-23(5)43-33)31-37(47)32(38(31)48)30-20-18-24(6)44-34(40(50)54-8-2)36(42(52)56-10-4)46-28-16-12-14-26(30)22-28/h11-22,31-38,43-48H,7-10H2,1-6H3/b23-17+,24-18+,29-19+,30-20+
InChIKeyZEDJYGYRMFUVKP-JFAWPQTNSA-N
MW772.90 g/mol
LogP3.69
Rot. Bonds10

About diethyl (6E,8Z)-9-[3-[(6E,8Z)-3,4-bis(ethoxycarbonyl)-6-methyl-2,5-diazabicyclo[8.3.1]tetradeca-1(13),6,8,10(14),11-pentaen-9-yl]-2,4-dihydroxycyclobutyl]-6-methyl-2,5-diazabicyclo[8.3.1]tetradeca-1(13),6,8,10(14),11-pentaene-3,4-dicarboxylate

diethyl (6E,8Z)-9-[3-[(6E,8Z)-3,4-bis(ethoxycarbonyl)-6-methyl-2,5-diazabicyclo[8.3.1]tetradeca-1(13),6,8,10(14),11-pentaen-9-yl]-2,4-dihydroxycyclobutyl]-6-methyl-2,5-diazabicyclo[8.3.1]tetradeca-1(13),6,8,10(14),11-pentaene-3,4-dicarboxylate (PubChem CID 59972194) has the molecular formula C42H52N4O10 and a molecular weight of 772.90 g/mol. Its IUPAC name is diethyl (6E,8Z)-9-[3-[(6E,8Z)-3,4-bis(ethoxycarbonyl)-6-methyl-2,5-diazabicyclo[8.3.1]tetradeca-1(13),6,8,10(14),11-pentaen-9-yl]-2,4-dihydroxycyclobutyl]-6-methyl-2,5-diazabicyclo[8.3.1]tetradeca-1(13),6,8,10(14),11-pentaene-3,4-dicarboxylate.

Molecular Properties

Compound Namediethyl (6E,8Z)-9-[3-[(6E,8Z)-3,4-bis(ethoxycarbonyl)-6-methyl-2,5-diazabicyclo[8.3.1]tetradeca-1(13),6,8,10(14),11-pentaen-9-yl]-2,4-dihydroxycyclobutyl]-6-methyl-2,5-diazabicyclo[8.3.1]tetradeca-1(13),6,8,10(14),11-pentaene-3,4-dicarboxylate
PubChem CID59972194
Molecular FormulaC42H52N4O10
Molecular Weight772.90 g/mol
Exact Mass772.37
IUPAC Namediethyl (6E,8Z)-9-[3-[(6E,8Z)-3,4-bis(ethoxycarbonyl)-6-methyl-2,5-diazabicyclo[8.3.1]tetradeca-1(13),6,8,10(14),11-pentaen-9-yl]-2,4-dihydroxycyclobutyl]-6-methyl-2,5-diazabicyclo[8.3.1]tetradeca-1(13),6,8,10(14),11-pentaene-3,4-dicarboxylate
SMILESCCOC(=O)C1N/C(C)=C/C=C(/C2C(O)C(/C3=C/C=C(\C)NC(C(=O)OCC)C(C(=O)OCC)Nc4cccc3c4)C2O)c2cccc(c2)NC1C(=O)OCC
InChIInChI=1S/C42H52N4O10/c1-7-53-39(49)33-35(41(51)55-9-3)45-27-15-11-13-25(21-27)29(19-17-23(5)43-33)31-37(47)32(38(31)48)30-20-18-24(6)44-34(40(50)54-8-2)36(42(52)56-10-4)46-28-16-12-14-26(30)22-28/h11-22,31-38,43-48H,7-10H2,1-6H3/b23-17+,24-18+,29-19+,30-20+
InChIKeyZEDJYGYRMFUVKP-JFAWPQTNSA-N
XLogP3.69
TPSA193.78 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500772.90
LogP ≤ 53.69
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze diethyl (6E,8Z)-9-[3-[(6E,8Z)-3,4-bis(ethoxycarbonyl)-6-methyl-2,5-diazabicyclo[8.3.1]tetradeca-1(13),6,8,10(14),11-pentaen-9-yl]-2,4-dihydroxycyclobutyl]-6-methyl-2,5-diazabicyclo[8.3.1]tetradeca-1(13),6,8,10(14),11-pentaene-3,4-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of diethyl (6E,8Z)-9-[3-[(6E,8Z)-3,4-bis(ethoxycarbonyl)-6-methyl-2,5-diazabicyclo[8.3.1]tetradeca-1(13),6,8,10(14),11-pentaen-9-yl]-2,4-dihydroxycyclobutyl]-6-methyl-2,5-diazabicyclo[8.3.1]tetradeca-1(13),6,8,10(14),11-pentaene-3,4-dicarboxylate?
The IUPAC name of diethyl (6E,8Z)-9-[3-[(6E,8Z)-3,4-bis(ethoxycarbonyl)-6-methyl-2,5-diazabicyclo[8.3.1]tetradeca-1(13),6,8,10(14),11-pentaen-9-yl]-2,4-dihydroxycyclobutyl]-6-methyl-2,5-diazabicyclo[8.3.1]tetradeca-1(13),6,8,10(14),11-pentaene-3,4-dicarboxylate (CID 59972194) is diethyl (6E,8Z)-9-[3-[(6E,8Z)-3,4-bis(ethoxycarbonyl)-6-methyl-2,5-diazabicyclo[8.3.1]tetradeca-1(13),6,8,10(14),11-pentaen-9-yl]-2,4-dihydroxycyclobutyl]-6-methyl-2,5-diazabicyclo[8.3.1]tetradeca-1(13),6,8,10(14),11-pentaene-3,4-dicarboxylate.
What is the SMILES notation for diethyl (6E,8Z)-9-[3-[(6E,8Z)-3,4-bis(ethoxycarbonyl)-6-methyl-2,5-diazabicyclo[8.3.1]tetradeca-1(13),6,8,10(14),11-pentaen-9-yl]-2,4-dihydroxycyclobutyl]-6-methyl-2,5-diazabicyclo[8.3.1]tetradeca-1(13),6,8,10(14),11-pentaene-3,4-dicarboxylate?
The canonical SMILES for diethyl (6E,8Z)-9-[3-[(6E,8Z)-3,4-bis(ethoxycarbonyl)-6-methyl-2,5-diazabicyclo[8.3.1]tetradeca-1(13),6,8,10(14),11-pentaen-9-yl]-2,4-dihydroxycyclobutyl]-6-methyl-2,5-diazabicyclo[8.3.1]tetradeca-1(13),6,8,10(14),11-pentaene-3,4-dicarboxylate is CCOC(=O)C1N/C(C)=C/C=C(/C2C(O)C(/C3=C/C=C(\C)NC(C(=O)OCC)C(C(=O)OCC)Nc4cccc3c4)C2O)c2cccc(c2)NC1C(=O)OCC.
What is the InChIKey of diethyl (6E,8Z)-9-[3-[(6E,8Z)-3,4-bis(ethoxycarbonyl)-6-methyl-2,5-diazabicyclo[8.3.1]tetradeca-1(13),6,8,10(14),11-pentaen-9-yl]-2,4-dihydroxycyclobutyl]-6-methyl-2,5-diazabicyclo[8.3.1]tetradeca-1(13),6,8,10(14),11-pentaene-3,4-dicarboxylate?
The InChIKey is ZEDJYGYRMFUVKP-JFAWPQTNSA-N. The full InChI is InChI=1S/C42H52N4O10/c1-7-53-39(49)33-35(41(51)55-9-3)45-27-15-11-13-25(21-27)29(19-17-23(5)43-33)31-37(47)32(38(31)48)30-20-18-24(6)44-34(40(50)54-8-2)36(42(52)56-10-4)46-28-16-12-14-26(30)22-28/h11-22,31-38,43-48H,7-10H2,1-6H3/b23-17+,24-18+,29-19+,30-20+.
What are the key properties of diethyl (6E,8Z)-9-[3-[(6E,8Z)-3,4-bis(ethoxycarbonyl)-6-methyl-2,5-diazabicyclo[8.3.1]tetradeca-1(13),6,8,10(14),11-pentaen-9-yl]-2,4-dihydroxycyclobutyl]-6-methyl-2,5-diazabicyclo[8.3.1]tetradeca-1(13),6,8,10(14),11-pentaene-3,4-dicarboxylate?
diethyl (6E,8Z)-9-[3-[(6E,8Z)-3,4-bis(ethoxycarbonyl)-6-methyl-2,5-diazabicyclo[8.3.1]tetradeca-1(13),6,8,10(14),11-pentaen-9-yl]-2,4-dihydroxycyclobutyl]-6-methyl-2,5-diazabicyclo[8.3.1]tetradeca-1(13),6,8,10(14),11-pentaene-3,4-dicarboxylate has a molecular weight of 772.90 g/mol, XLogP of 3.69, 10 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (6E,8Z)-9-[3-[(6E,8Z)-3,4-bis(ethoxycarbonyl)-6-methyl-2,5-diazabicyclo[8.3.1]tetradeca-1(13),6,8,10(14),11-pentaen-9-yl]-2,4-dihydroxycyclobutyl]-6-methyl-2,5-diazabicyclo[8.3.1]tetradeca-1(13),6,8,10(14),11-pentaene-3,4-dicarboxylate is sourced from PubChem (CID 59972194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).