diethyl 4-[3-[11-ethoxycarbonyl-12-(ethylperoxymethyl)-10,13-diazatricyclo[7.4.1.05,14]tetradeca-1(14),2,4,6,8-pentaen-4-yl]-2,4-dihydroxycyclobutyl]-10,13-diazatricyclo[7.4.1.05,14]tetradeca-1(14),2,4,6,8-pentaene-11,12-dicarboxylate

C40H46N4O10 — CID 59078172

IUPACdiethyl 4-[3-[11-ethoxycarbonyl-12-(ethylperoxymethyl)-10,13-diazatricyclo[7.4.1.05,14]tetradeca-1(14),2,4,6,8-pentaen-4-yl]-2,4-dihydroxycyclobutyl]-10,13-diazatricyclo[7.4.1.05,14]tetradeca-1(14),2,4,6,8-pentaene-11,12-dicarboxylate
SMILESCCOOCC1Nc2ccc(C3C(O)C(c4ccc5c6c(cccc46)NC(C(=O)OCC)C(C(=O)OCC)N5)C3O)c3cccc(c23)NC1C(=O)OCC
InChIInChI=1S/C40H46N4O10/c1-5-50-38(47)33-28(19-54-53-8-4)41-26-17-15-22(20-11-9-13-24(42-33)29(20)26)31-36(45)32(37(31)46)23-16-18-27-30-21(23)12-10-14-25(30)43-34(39(48)51-6-2)35(44-27)40(49)52-7-3/h9-18,28,31-37,41-46H,5-8,19H2,1-4H3
InChIKeyHPSFUZMWJHMXDC-UHFFFAOYSA-N
MW742.83 g/mol
LogP4.40
Rot. Bonds12

About diethyl 4-[3-[11-ethoxycarbonyl-12-(ethylperoxymethyl)-10,13-diazatricyclo[7.4.1.05,14]tetradeca-1(14),2,4,6,8-pentaen-4-yl]-2,4-dihydroxycyclobutyl]-10,13-diazatricyclo[7.4.1.05,14]tetradeca-1(14),2,4,6,8-pentaene-11,12-dicarboxylate

diethyl 4-[3-[11-ethoxycarbonyl-12-(ethylperoxymethyl)-10,13-diazatricyclo[7.4.1.05,14]tetradeca-1(14),2,4,6,8-pentaen-4-yl]-2,4-dihydroxycyclobutyl]-10,13-diazatricyclo[7.4.1.05,14]tetradeca-1(14),2,4,6,8-pentaene-11,12-dicarboxylate (PubChem CID 59078172) has the molecular formula C40H46N4O10 and a molecular weight of 742.83 g/mol. Its IUPAC name is diethyl 4-[3-[11-ethoxycarbonyl-12-(ethylperoxymethyl)-10,13-diazatricyclo[7.4.1.05,14]tetradeca-1(14),2,4,6,8-pentaen-4-yl]-2,4-dihydroxycyclobutyl]-10,13-diazatricyclo[7.4.1.05,14]tetradeca-1(14),2,4,6,8-pentaene-11,12-dicarboxylate.

Molecular Properties

Compound Namediethyl 4-[3-[11-ethoxycarbonyl-12-(ethylperoxymethyl)-10,13-diazatricyclo[7.4.1.05,14]tetradeca-1(14),2,4,6,8-pentaen-4-yl]-2,4-dihydroxycyclobutyl]-10,13-diazatricyclo[7.4.1.05,14]tetradeca-1(14),2,4,6,8-pentaene-11,12-dicarboxylate
PubChem CID59078172
Molecular FormulaC40H46N4O10
Molecular Weight742.83 g/mol
Exact Mass742.32
IUPAC Namediethyl 4-[3-[11-ethoxycarbonyl-12-(ethylperoxymethyl)-10,13-diazatricyclo[7.4.1.05,14]tetradeca-1(14),2,4,6,8-pentaen-4-yl]-2,4-dihydroxycyclobutyl]-10,13-diazatricyclo[7.4.1.05,14]tetradeca-1(14),2,4,6,8-pentaene-11,12-dicarboxylate
SMILESCCOOCC1Nc2ccc(C3C(O)C(c4ccc5c6c(cccc46)NC(C(=O)OCC)C(C(=O)OCC)N5)C3O)c3cccc(c23)NC1C(=O)OCC
InChIInChI=1S/C40H46N4O10/c1-5-50-38(47)33-28(19-54-53-8-4)41-26-17-15-22(20-11-9-13-24(42-33)29(20)26)31-36(45)32(37(31)46)23-16-18-27-30-21(23)12-10-14-25(30)43-34(39(48)51-6-2)35(44-27)40(49)52-7-3/h9-18,28,31-37,41-46H,5-8,19H2,1-4H3
InChIKeyHPSFUZMWJHMXDC-UHFFFAOYSA-N
XLogP4.40
TPSA185.94 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500742.83
LogP ≤ 54.40
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze diethyl 4-[3-[11-ethoxycarbonyl-12-(ethylperoxymethyl)-10,13-diazatricyclo[7.4.1.05,14]tetradeca-1(14),2,4,6,8-pentaen-4-yl]-2,4-dihydroxycyclobutyl]-10,13-diazatricyclo[7.4.1.05,14]tetradeca-1(14),2,4,6,8-pentaene-11,12-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of diethyl 4-[3-[11-ethoxycarbonyl-12-(ethylperoxymethyl)-10,13-diazatricyclo[7.4.1.05,14]tetradeca-1(14),2,4,6,8-pentaen-4-yl]-2,4-dihydroxycyclobutyl]-10,13-diazatricyclo[7.4.1.05,14]tetradeca-1(14),2,4,6,8-pentaene-11,12-dicarboxylate?
The IUPAC name of diethyl 4-[3-[11-ethoxycarbonyl-12-(ethylperoxymethyl)-10,13-diazatricyclo[7.4.1.05,14]tetradeca-1(14),2,4,6,8-pentaen-4-yl]-2,4-dihydroxycyclobutyl]-10,13-diazatricyclo[7.4.1.05,14]tetradeca-1(14),2,4,6,8-pentaene-11,12-dicarboxylate (CID 59078172) is diethyl 4-[3-[11-ethoxycarbonyl-12-(ethylperoxymethyl)-10,13-diazatricyclo[7.4.1.05,14]tetradeca-1(14),2,4,6,8-pentaen-4-yl]-2,4-dihydroxycyclobutyl]-10,13-diazatricyclo[7.4.1.05,14]tetradeca-1(14),2,4,6,8-pentaene-11,12-dicarboxylate.
What is the SMILES notation for diethyl 4-[3-[11-ethoxycarbonyl-12-(ethylperoxymethyl)-10,13-diazatricyclo[7.4.1.05,14]tetradeca-1(14),2,4,6,8-pentaen-4-yl]-2,4-dihydroxycyclobutyl]-10,13-diazatricyclo[7.4.1.05,14]tetradeca-1(14),2,4,6,8-pentaene-11,12-dicarboxylate?
The canonical SMILES for diethyl 4-[3-[11-ethoxycarbonyl-12-(ethylperoxymethyl)-10,13-diazatricyclo[7.4.1.05,14]tetradeca-1(14),2,4,6,8-pentaen-4-yl]-2,4-dihydroxycyclobutyl]-10,13-diazatricyclo[7.4.1.05,14]tetradeca-1(14),2,4,6,8-pentaene-11,12-dicarboxylate is CCOOCC1Nc2ccc(C3C(O)C(c4ccc5c6c(cccc46)NC(C(=O)OCC)C(C(=O)OCC)N5)C3O)c3cccc(c23)NC1C(=O)OCC.
What is the InChIKey of diethyl 4-[3-[11-ethoxycarbonyl-12-(ethylperoxymethyl)-10,13-diazatricyclo[7.4.1.05,14]tetradeca-1(14),2,4,6,8-pentaen-4-yl]-2,4-dihydroxycyclobutyl]-10,13-diazatricyclo[7.4.1.05,14]tetradeca-1(14),2,4,6,8-pentaene-11,12-dicarboxylate?
The InChIKey is HPSFUZMWJHMXDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H46N4O10/c1-5-50-38(47)33-28(19-54-53-8-4)41-26-17-15-22(20-11-9-13-24(42-33)29(20)26)31-36(45)32(37(31)46)23-16-18-27-30-21(23)12-10-14-25(30)43-34(39(48)51-6-2)35(44-27)40(49)52-7-3/h9-18,28,31-37,41-46H,5-8,19H2,1-4H3.
What are the key properties of diethyl 4-[3-[11-ethoxycarbonyl-12-(ethylperoxymethyl)-10,13-diazatricyclo[7.4.1.05,14]tetradeca-1(14),2,4,6,8-pentaen-4-yl]-2,4-dihydroxycyclobutyl]-10,13-diazatricyclo[7.4.1.05,14]tetradeca-1(14),2,4,6,8-pentaene-11,12-dicarboxylate?
diethyl 4-[3-[11-ethoxycarbonyl-12-(ethylperoxymethyl)-10,13-diazatricyclo[7.4.1.05,14]tetradeca-1(14),2,4,6,8-pentaen-4-yl]-2,4-dihydroxycyclobutyl]-10,13-diazatricyclo[7.4.1.05,14]tetradeca-1(14),2,4,6,8-pentaene-11,12-dicarboxylate has a molecular weight of 742.83 g/mol, XLogP of 4.40, 12 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 4-[3-[11-ethoxycarbonyl-12-(ethylperoxymethyl)-10,13-diazatricyclo[7.4.1.05,14]tetradeca-1(14),2,4,6,8-pentaen-4-yl]-2,4-dihydroxycyclobutyl]-10,13-diazatricyclo[7.4.1.05,14]tetradeca-1(14),2,4,6,8-pentaene-11,12-dicarboxylate is sourced from PubChem (CID 59078172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).