tetraethyl 3,9-diazatricyclo[6.4.0.02,7]dodeca-4,10-diene-1,5,7,11-tetracarboxylate

C22H30N2O8 — CID 101479592

IUPACtetraethyl 3,9-diazatricyclo[6.4.0.02,7]dodeca-4,10-diene-1,5,7,11-tetracarboxylate
SMILESCCOC(=O)C1=CNC2C(C(=O)OCC)(C1)C1NC=C(C(=O)OCC)CC21C(=O)OCC
InChIInChI=1S/C22H30N2O8/c1-5-29-15(25)13-9-21(19(27)31-7-3)17(23-11-13)22(20(28)32-8-4)10-14(12-24-18(21)22)16(26)30-6-2/h11-12,17-18,23-24H,5-10H2,1-4H3
InChIKeyVKHMCWWQFBJAOH-UHFFFAOYSA-N
MW450.49 g/mol
LogP0.72
Rot. Bonds8

About tetraethyl 3,9-diazatricyclo[6.4.0.02,7]dodeca-4,10-diene-1,5,7,11-tetracarboxylate

tetraethyl 3,9-diazatricyclo[6.4.0.02,7]dodeca-4,10-diene-1,5,7,11-tetracarboxylate (PubChem CID 101479592) has the molecular formula C22H30N2O8 and a molecular weight of 450.49 g/mol. Its IUPAC name is tetraethyl 3,9-diazatricyclo[6.4.0.02,7]dodeca-4,10-diene-1,5,7,11-tetracarboxylate.

Molecular Properties

Compound Nametetraethyl 3,9-diazatricyclo[6.4.0.02,7]dodeca-4,10-diene-1,5,7,11-tetracarboxylate
PubChem CID101479592
Molecular FormulaC22H30N2O8
Molecular Weight450.49 g/mol
Exact Mass450.20
IUPAC Nametetraethyl 3,9-diazatricyclo[6.4.0.02,7]dodeca-4,10-diene-1,5,7,11-tetracarboxylate
SMILESCCOC(=O)C1=CNC2C(C(=O)OCC)(C1)C1NC=C(C(=O)OCC)CC21C(=O)OCC
InChIInChI=1S/C22H30N2O8/c1-5-29-15(25)13-9-21(19(27)31-7-3)17(23-11-13)22(20(28)32-8-4)10-14(12-24-18(21)22)16(26)30-6-2/h11-12,17-18,23-24H,5-10H2,1-4H3
InChIKeyVKHMCWWQFBJAOH-UHFFFAOYSA-N
XLogP0.72
TPSA129.26 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.49
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

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CID 141171955
tetraethyl (6S,12R)-6,12-diphenyl-3,9-diazatricyclo[6.4.0.02,7]dodeca-4,10-diene-1,5,7,11-tetracarboxylate
CID 10698855
ethyl 1-ethyl-1a,6-dihydro-1H-cyclopropa[a]indene-6a-carboxylate
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[(1S)-3-ethoxycarbonyl-1-methoxycarbonylcyclopent-3-en-1-yl]azanium chloride
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triethyl 6-methyl-1,3-dihydroindene-2,2,5-tricarboxylate
CID 59398642
ethyl (3S)-3-aminocyclohexene-1-carboxylate
CID 153367681
ethyl 1,3-dimethylcyclopent-3-ene-1-carboxylate
CID 158121003
tetraethyl 1,4-dihydropyrazine-2,3,5,6-tetracarboxylate
CID 154144676
triethyl 1,3-dihydroindene-2,2,5-tricarboxylate
CID 10359519
ethyl 4-acetyl-2,3-dihydro-1H-pyrrole-2-carboxylate
CID 54763129
ethyl 2-amino-5,6-dimethoxy-1,3-dihydroindene-2-carboxylate
CID 24977741
ethyl 5-cyclopropyl-1H-indene-2-carboxylate
CID 159652933

Frequently Asked Questions

What is the IUPAC name of tetraethyl 3,9-diazatricyclo[6.4.0.02,7]dodeca-4,10-diene-1,5,7,11-tetracarboxylate?
The IUPAC name of tetraethyl 3,9-diazatricyclo[6.4.0.02,7]dodeca-4,10-diene-1,5,7,11-tetracarboxylate (CID 101479592) is tetraethyl 3,9-diazatricyclo[6.4.0.02,7]dodeca-4,10-diene-1,5,7,11-tetracarboxylate.
What is the SMILES notation for tetraethyl 3,9-diazatricyclo[6.4.0.02,7]dodeca-4,10-diene-1,5,7,11-tetracarboxylate?
The canonical SMILES for tetraethyl 3,9-diazatricyclo[6.4.0.02,7]dodeca-4,10-diene-1,5,7,11-tetracarboxylate is CCOC(=O)C1=CNC2C(C(=O)OCC)(C1)C1NC=C(C(=O)OCC)CC21C(=O)OCC.
What is the InChIKey of tetraethyl 3,9-diazatricyclo[6.4.0.02,7]dodeca-4,10-diene-1,5,7,11-tetracarboxylate?
The InChIKey is VKHMCWWQFBJAOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O8/c1-5-29-15(25)13-9-21(19(27)31-7-3)17(23-11-13)22(20(28)32-8-4)10-14(12-24-18(21)22)16(26)30-6-2/h11-12,17-18,23-24H,5-10H2,1-4H3.
What are the key properties of tetraethyl 3,9-diazatricyclo[6.4.0.02,7]dodeca-4,10-diene-1,5,7,11-tetracarboxylate?
tetraethyl 3,9-diazatricyclo[6.4.0.02,7]dodeca-4,10-diene-1,5,7,11-tetracarboxylate has a molecular weight of 450.49 g/mol, XLogP of 0.72, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tetraethyl 3,9-diazatricyclo[6.4.0.02,7]dodeca-4,10-diene-1,5,7,11-tetracarboxylate is sourced from PubChem (CID 101479592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).