diethyl (4E,15E)-3,5,14,16-tetramethyl-2,6,13,17-tetrazatricyclo[16.4.0.07,12]docosa-1(22),2,4,7,9,11,13,15,18,20-decaene-4,15-dicarboxylate

C28H32N4O4 — CID 11973529

IUPACdiethyl (4E,15E)-3,5,14,16-tetramethyl-2,6,13,17-tetrazatricyclo[16.4.0.07,12]docosa-1(22),2,4,7,9,11,13,15,18,20-decaene-4,15-dicarboxylate
SMILESCCOC(=O)C1=C(\C)Nc2ccccc2/N=C(C)/C(C(=O)OCC)=C(/C)Nc2ccccc2\N=C\1C
InChIInChI=1S/C28H32N4O4/c1-7-35-27(33)25-17(3)29-21-13-9-11-15-23(21)31-19(5)26(28(34)36-8-2)20(6)32-24-16-12-10-14-22(24)30-18(25)4/h9-16,29,32H,7-8H2,1-6H3/b25-17+,26-20+,30-18+,31-19+
InChIKeyMVPVIYUZGHMLMS-LKXADPRSSA-N
MW488.59 g/mol
LogP6.08
Rot. Bonds4

About diethyl (4E,15E)-3,5,14,16-tetramethyl-2,6,13,17-tetrazatricyclo[16.4.0.07,12]docosa-1(22),2,4,7,9,11,13,15,18,20-decaene-4,15-dicarboxylate

diethyl (4E,15E)-3,5,14,16-tetramethyl-2,6,13,17-tetrazatricyclo[16.4.0.07,12]docosa-1(22),2,4,7,9,11,13,15,18,20-decaene-4,15-dicarboxylate (PubChem CID 11973529) has the molecular formula C28H32N4O4 and a molecular weight of 488.59 g/mol. Its IUPAC name is diethyl (4E,15E)-3,5,14,16-tetramethyl-2,6,13,17-tetrazatricyclo[16.4.0.07,12]docosa-1(22),2,4,7,9,11,13,15,18,20-decaene-4,15-dicarboxylate.

Molecular Properties

Compound Namediethyl (4E,15E)-3,5,14,16-tetramethyl-2,6,13,17-tetrazatricyclo[16.4.0.07,12]docosa-1(22),2,4,7,9,11,13,15,18,20-decaene-4,15-dicarboxylate
PubChem CID11973529
Molecular FormulaC28H32N4O4
Molecular Weight488.59 g/mol
Exact Mass488.24
IUPAC Namediethyl (4E,15E)-3,5,14,16-tetramethyl-2,6,13,17-tetrazatricyclo[16.4.0.07,12]docosa-1(22),2,4,7,9,11,13,15,18,20-decaene-4,15-dicarboxylate
SMILESCCOC(=O)C1=C(\C)Nc2ccccc2/N=C(C)/C(C(=O)OCC)=C(/C)Nc2ccccc2\N=C\1C
InChIInChI=1S/C28H32N4O4/c1-7-35-27(33)25-17(3)29-21-13-9-11-15-23(21)31-19(5)26(28(34)36-8-2)20(6)32-24-16-12-10-14-22(24)30-18(25)4/h9-16,29,32H,7-8H2,1-6H3/b25-17+,26-20+,30-18+,31-19+
InChIKeyMVPVIYUZGHMLMS-LKXADPRSSA-N
XLogP6.08
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.59
LogP ≤ 56.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze diethyl (4E,15E)-3,5,14,16-tetramethyl-2,6,13,17-tetrazatricyclo[16.4.0.07,12]docosa-1(22),2,4,7,9,11,13,15,18,20-decaene-4,15-dicarboxylate with MolForge

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Related Compounds

[(4E,15E)-15-benzoyl-3,5,14,16-tetramethyl-2,6,13,17-tetrazatricyclo[16.4.0.07,12]docosa-1(22),2,4,7,9,11,13,15,18,20-decaen-4-yl]-phenylmethanone
CID 11973138
ethyl 2-methyl-4-[[(2R)-2-phenylbutanoyl]amino]-1H-1,5-benzodiazepine-3-carboxylate
CID 7765707
ethyl 4-[(2-fluorobenzoyl)amino]-2-methyl-1H-1,5-benzodiazepine-3-carboxylate
CID 52532677
ethyl 2-methyl-4-[(4-methylsulfonylbenzoyl)amino]-1H-1,5-benzodiazepine-3-carboxylate
CID 55339734
ethyl 4-[(3-bromothiophene-2-carbonyl)amino]-2-methyl-1H-1,5-benzodiazepine-3-carboxylate
CID 55755581
ethyl 3-methyl-1,4-dihydroquinoxaline-2-carboxylate
CID 71194784
ethyl 2-methyl-4-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)benzoyl]amino]-1H-1,5-benzodiazepine-3-carboxylate
CID 55537125
ethyl 4-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonylamino)-2-methyl-1H-1,5-benzodiazepine-3-carboxylate
CID 71904405
ethyl 4-[3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propanoylamino]-2-methyl-1H-1,5-benzodiazepine-3-carboxylate
CID 55371049
ethyl 4-[[2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetyl]amino]-2-methyl-1H-1,5-benzodiazepine-3-carboxylate
CID 55755513
ethyl 4-hydroxy-2-methyl-1,4-dihydroquinoline-3-carboxylate
CID 140989258
ethyl 2-methyl-4-[(4-methyl-2-thiophen-3-yl-1,3-thiazole-5-carbonyl)amino]-1H-1,5-benzodiazepine-3-carboxylate
CID 55427242

Frequently Asked Questions

What is the IUPAC name of diethyl (4E,15E)-3,5,14,16-tetramethyl-2,6,13,17-tetrazatricyclo[16.4.0.07,12]docosa-1(22),2,4,7,9,11,13,15,18,20-decaene-4,15-dicarboxylate?
The IUPAC name of diethyl (4E,15E)-3,5,14,16-tetramethyl-2,6,13,17-tetrazatricyclo[16.4.0.07,12]docosa-1(22),2,4,7,9,11,13,15,18,20-decaene-4,15-dicarboxylate (CID 11973529) is diethyl (4E,15E)-3,5,14,16-tetramethyl-2,6,13,17-tetrazatricyclo[16.4.0.07,12]docosa-1(22),2,4,7,9,11,13,15,18,20-decaene-4,15-dicarboxylate.
What is the SMILES notation for diethyl (4E,15E)-3,5,14,16-tetramethyl-2,6,13,17-tetrazatricyclo[16.4.0.07,12]docosa-1(22),2,4,7,9,11,13,15,18,20-decaene-4,15-dicarboxylate?
The canonical SMILES for diethyl (4E,15E)-3,5,14,16-tetramethyl-2,6,13,17-tetrazatricyclo[16.4.0.07,12]docosa-1(22),2,4,7,9,11,13,15,18,20-decaene-4,15-dicarboxylate is CCOC(=O)C1=C(\C)Nc2ccccc2/N=C(C)/C(C(=O)OCC)=C(/C)Nc2ccccc2\N=C\1C.
What is the InChIKey of diethyl (4E,15E)-3,5,14,16-tetramethyl-2,6,13,17-tetrazatricyclo[16.4.0.07,12]docosa-1(22),2,4,7,9,11,13,15,18,20-decaene-4,15-dicarboxylate?
The InChIKey is MVPVIYUZGHMLMS-LKXADPRSSA-N. The full InChI is InChI=1S/C28H32N4O4/c1-7-35-27(33)25-17(3)29-21-13-9-11-15-23(21)31-19(5)26(28(34)36-8-2)20(6)32-24-16-12-10-14-22(24)30-18(25)4/h9-16,29,32H,7-8H2,1-6H3/b25-17+,26-20+,30-18+,31-19+.
What are the key properties of diethyl (4E,15E)-3,5,14,16-tetramethyl-2,6,13,17-tetrazatricyclo[16.4.0.07,12]docosa-1(22),2,4,7,9,11,13,15,18,20-decaene-4,15-dicarboxylate?
diethyl (4E,15E)-3,5,14,16-tetramethyl-2,6,13,17-tetrazatricyclo[16.4.0.07,12]docosa-1(22),2,4,7,9,11,13,15,18,20-decaene-4,15-dicarboxylate has a molecular weight of 488.59 g/mol, XLogP of 6.08, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (4E,15E)-3,5,14,16-tetramethyl-2,6,13,17-tetrazatricyclo[16.4.0.07,12]docosa-1(22),2,4,7,9,11,13,15,18,20-decaene-4,15-dicarboxylate is sourced from PubChem (CID 11973529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).