triethyl 25-methyl-8,21,27,28,29,30-hexazapentacyclo[21.3.1.12,6.110,14.115,19]triaconta-1(26),2,4,6(30),10(29),11,13,15,17,19(28),23(27),24-dodecaene-4,12,17-tricarboxylate

C34H36N6O6 — CID 142101393

IUPACtriethyl 25-methyl-8,21,27,28,29,30-hexazapentacyclo[21.3.1.12,6.110,14.115,19]triaconta-1(26),2,4,6(30),10(29),11,13,15,17,19(28),23(27),24-dodecaene-4,12,17-tricarboxylate
SMILESCCOC(=O)c1cc2nc(c1)-c1cc(C)cc(n1)CNCc1cc(C(=O)OCC)cc(n1)-c1cc(C(=O)OCC)cc(n1)CNC2
InChIInChI=1S/C34H36N6O6/c1-5-44-32(41)21-10-25-18-36-19-27-12-23(34(43)46-7-3)15-31(40-27)30-14-22(33(42)45-6-2)11-26(39-30)17-35-16-24-8-20(4)9-28(37-24)29(13-21)38-25/h8-15,35-36H,5-7,16-19H2,1-4H3
InChIKeyMNIDVJXJFLYNEQ-UHFFFAOYSA-N
MW624.70 g/mol
LogP4.33
Rot. Bonds6

About triethyl 25-methyl-8,21,27,28,29,30-hexazapentacyclo[21.3.1.12,6.110,14.115,19]triaconta-1(26),2,4,6(30),10(29),11,13,15,17,19(28),23(27),24-dodecaene-4,12,17-tricarboxylate

triethyl 25-methyl-8,21,27,28,29,30-hexazapentacyclo[21.3.1.12,6.110,14.115,19]triaconta-1(26),2,4,6(30),10(29),11,13,15,17,19(28),23(27),24-dodecaene-4,12,17-tricarboxylate (PubChem CID 142101393) has the molecular formula C34H36N6O6 and a molecular weight of 624.70 g/mol. Its IUPAC name is triethyl 25-methyl-8,21,27,28,29,30-hexazapentacyclo[21.3.1.12,6.110,14.115,19]triaconta-1(26),2,4,6(30),10(29),11,13,15,17,19(28),23(27),24-dodecaene-4,12,17-tricarboxylate.

Molecular Properties

Compound Nametriethyl 25-methyl-8,21,27,28,29,30-hexazapentacyclo[21.3.1.12,6.110,14.115,19]triaconta-1(26),2,4,6(30),10(29),11,13,15,17,19(28),23(27),24-dodecaene-4,12,17-tricarboxylate
PubChem CID142101393
Molecular FormulaC34H36N6O6
Molecular Weight624.70 g/mol
Exact Mass624.27
IUPAC Nametriethyl 25-methyl-8,21,27,28,29,30-hexazapentacyclo[21.3.1.12,6.110,14.115,19]triaconta-1(26),2,4,6(30),10(29),11,13,15,17,19(28),23(27),24-dodecaene-4,12,17-tricarboxylate
SMILESCCOC(=O)c1cc2nc(c1)-c1cc(C)cc(n1)CNCc1cc(C(=O)OCC)cc(n1)-c1cc(C(=O)OCC)cc(n1)CNC2
InChIInChI=1S/C34H36N6O6/c1-5-44-32(41)21-10-25-18-36-19-27-12-23(34(43)46-7-3)15-31(40-27)30-14-22(33(42)45-6-2)11-26(39-30)17-35-16-24-8-20(4)9-28(37-24)29(13-21)38-25/h8-15,35-36H,5-7,16-19H2,1-4H3
InChIKeyMNIDVJXJFLYNEQ-UHFFFAOYSA-N
XLogP4.33
TPSA154.52 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.70
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze triethyl 25-methyl-8,21,27,28,29,30-hexazapentacyclo[21.3.1.12,6.110,14.115,19]triaconta-1(26),2,4,6(30),10(29),11,13,15,17,19(28),23(27),24-dodecaene-4,12,17-tricarboxylate with MolForge

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Related Compounds

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(2,2')Biquinolinyl-4,4'-dicarboxylic acid diheptyl ester
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Ruthenium bis(bipyridine)dicarboxybipyridine
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CID 230611
(2,2')Biquinolinyl-4,4'-dicarboxylic acid dinonyl ester
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CID 49771542
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CID 2762750

Frequently Asked Questions

What is the IUPAC name of triethyl 25-methyl-8,21,27,28,29,30-hexazapentacyclo[21.3.1.12,6.110,14.115,19]triaconta-1(26),2,4,6(30),10(29),11,13,15,17,19(28),23(27),24-dodecaene-4,12,17-tricarboxylate?
The IUPAC name of triethyl 25-methyl-8,21,27,28,29,30-hexazapentacyclo[21.3.1.12,6.110,14.115,19]triaconta-1(26),2,4,6(30),10(29),11,13,15,17,19(28),23(27),24-dodecaene-4,12,17-tricarboxylate (CID 142101393) is triethyl 25-methyl-8,21,27,28,29,30-hexazapentacyclo[21.3.1.12,6.110,14.115,19]triaconta-1(26),2,4,6(30),10(29),11,13,15,17,19(28),23(27),24-dodecaene-4,12,17-tricarboxylate.
What is the SMILES notation for triethyl 25-methyl-8,21,27,28,29,30-hexazapentacyclo[21.3.1.12,6.110,14.115,19]triaconta-1(26),2,4,6(30),10(29),11,13,15,17,19(28),23(27),24-dodecaene-4,12,17-tricarboxylate?
The canonical SMILES for triethyl 25-methyl-8,21,27,28,29,30-hexazapentacyclo[21.3.1.12,6.110,14.115,19]triaconta-1(26),2,4,6(30),10(29),11,13,15,17,19(28),23(27),24-dodecaene-4,12,17-tricarboxylate is CCOC(=O)c1cc2nc(c1)-c1cc(C)cc(n1)CNCc1cc(C(=O)OCC)cc(n1)-c1cc(C(=O)OCC)cc(n1)CNC2.
What is the InChIKey of triethyl 25-methyl-8,21,27,28,29,30-hexazapentacyclo[21.3.1.12,6.110,14.115,19]triaconta-1(26),2,4,6(30),10(29),11,13,15,17,19(28),23(27),24-dodecaene-4,12,17-tricarboxylate?
The InChIKey is MNIDVJXJFLYNEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36N6O6/c1-5-44-32(41)21-10-25-18-36-19-27-12-23(34(43)46-7-3)15-31(40-27)30-14-22(33(42)45-6-2)11-26(39-30)17-35-16-24-8-20(4)9-28(37-24)29(13-21)38-25/h8-15,35-36H,5-7,16-19H2,1-4H3.
What are the key properties of triethyl 25-methyl-8,21,27,28,29,30-hexazapentacyclo[21.3.1.12,6.110,14.115,19]triaconta-1(26),2,4,6(30),10(29),11,13,15,17,19(28),23(27),24-dodecaene-4,12,17-tricarboxylate?
triethyl 25-methyl-8,21,27,28,29,30-hexazapentacyclo[21.3.1.12,6.110,14.115,19]triaconta-1(26),2,4,6(30),10(29),11,13,15,17,19(28),23(27),24-dodecaene-4,12,17-tricarboxylate has a molecular weight of 624.70 g/mol, XLogP of 4.33, 6 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for triethyl 25-methyl-8,21,27,28,29,30-hexazapentacyclo[21.3.1.12,6.110,14.115,19]triaconta-1(26),2,4,6(30),10(29),11,13,15,17,19(28),23(27),24-dodecaene-4,12,17-tricarboxylate is sourced from PubChem (CID 142101393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).