diethyl 8,16-dimethyl-8,16,22,23,24-pentazatetracyclo[16.3.1.12,6.110,14]tetracosa-1(22),2,4,6(24),10(23),11,13,19-octaene-11,13-dicarboxylate

C27H33N5O4 — CID 123785502

IUPACdiethyl 8,16-dimethyl-8,16,22,23,24-pentazatetracyclo[16.3.1.12,6.110,14]tetracosa-1(22),2,4,6(24),10(23),11,13,19-octaene-11,13-dicarboxylate
SMILESCCOC(=O)c1cc(C(=O)OCC)c2nc1CN(C)Cc1cccc(n1)C1=NC(C=CC1)CN(C)C2
InChIInChI=1S/C27H33N5O4/c1-5-35-26(33)20-13-21(27(34)36-6-2)25-17-32(4)15-19-10-8-12-23(29-19)22-11-7-9-18(28-22)14-31(3)16-24(20)30-25/h7-11,13,19H,5-6,12,14-17H2,1-4H3
InChIKeyLQLVKEHTFIIMGQ-UHFFFAOYSA-N
MW491.59 g/mol
LogP3.03
Rot. Bonds4

About diethyl 8,16-dimethyl-8,16,22,23,24-pentazatetracyclo[16.3.1.12,6.110,14]tetracosa-1(22),2,4,6(24),10(23),11,13,19-octaene-11,13-dicarboxylate

diethyl 8,16-dimethyl-8,16,22,23,24-pentazatetracyclo[16.3.1.12,6.110,14]tetracosa-1(22),2,4,6(24),10(23),11,13,19-octaene-11,13-dicarboxylate (PubChem CID 123785502) has the molecular formula C27H33N5O4 and a molecular weight of 491.59 g/mol. Its IUPAC name is diethyl 8,16-dimethyl-8,16,22,23,24-pentazatetracyclo[16.3.1.12,6.110,14]tetracosa-1(22),2,4,6(24),10(23),11,13,19-octaene-11,13-dicarboxylate.

Molecular Properties

Compound Namediethyl 8,16-dimethyl-8,16,22,23,24-pentazatetracyclo[16.3.1.12,6.110,14]tetracosa-1(22),2,4,6(24),10(23),11,13,19-octaene-11,13-dicarboxylate
PubChem CID123785502
Molecular FormulaC27H33N5O4
Molecular Weight491.59 g/mol
Exact Mass491.25
IUPAC Namediethyl 8,16-dimethyl-8,16,22,23,24-pentazatetracyclo[16.3.1.12,6.110,14]tetracosa-1(22),2,4,6(24),10(23),11,13,19-octaene-11,13-dicarboxylate
SMILESCCOC(=O)c1cc(C(=O)OCC)c2nc1CN(C)Cc1cccc(n1)C1=NC(C=CC1)CN(C)C2
InChIInChI=1S/C27H33N5O4/c1-5-35-26(33)20-13-21(27(34)36-6-2)25-17-32(4)15-19-10-8-12-23(29-19)22-11-7-9-18(28-22)14-31(3)16-24(20)30-25/h7-11,13,19H,5-6,12,14-17H2,1-4H3
InChIKeyLQLVKEHTFIIMGQ-UHFFFAOYSA-N
XLogP3.03
TPSA97.22 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.59
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze diethyl 8,16-dimethyl-8,16,22,23,24-pentazatetracyclo[16.3.1.12,6.110,14]tetracosa-1(22),2,4,6(24),10(23),11,13,19-octaene-11,13-dicarboxylate with MolForge

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Related Compounds

Diethyl 2,6-dimethylpyridine-3,5-dicarboxylate
CID 245983
Diethyl 2,6-Dimethyl-4-Phenylpyridine-3,5-Dicarboxylate
CID 629929
3-Ethyl 5-propyl 4,6-dimethyl-2-phenylpyridine-3,5-dicarboxylate
CID 10569216
Diethyl 4-ethyl-2-methyl-6-phenylpyridine-3,5-dicarboxylate
CID 10688603
Diethyl 2,6-dimethyl-2',4-bipyridine-3,5-dicarboxylate
CID 1070616
Diethyl [2,2'-bipyridine]-4,4'-dicarboxylate
CID 12088573
Methyl 2-methyl-8-morpholin-4-yl-5,6-dioxoquinoline-4-carboxylate
CID 3101746
Diethyl 2,4-diethyl-6-phenylpyridine-3,5-dicarboxylate
CID 44413083
3-Ethyl 5-propyl 2,4-diethyl-6-phenylpyridine-3,5-dicarboxylate
CID 44413084
3-Ethyl 5-propyl 2-ethyl-6-phenyl-4-propylpyridine-3,5-dicarboxylate
CID 44413097
3,5-Bis-ethoxycarbonyl-4-ethyl-1,2-dimethyl-6-phenyl-pyridinium
CID 44413131
Diethyl 2-ethyl-4-methyl-6-phenylpyridine-3,5-dicarboxylate
CID 10521182

Frequently Asked Questions

What is the IUPAC name of diethyl 8,16-dimethyl-8,16,22,23,24-pentazatetracyclo[16.3.1.12,6.110,14]tetracosa-1(22),2,4,6(24),10(23),11,13,19-octaene-11,13-dicarboxylate?
The IUPAC name of diethyl 8,16-dimethyl-8,16,22,23,24-pentazatetracyclo[16.3.1.12,6.110,14]tetracosa-1(22),2,4,6(24),10(23),11,13,19-octaene-11,13-dicarboxylate (CID 123785502) is diethyl 8,16-dimethyl-8,16,22,23,24-pentazatetracyclo[16.3.1.12,6.110,14]tetracosa-1(22),2,4,6(24),10(23),11,13,19-octaene-11,13-dicarboxylate.
What is the SMILES notation for diethyl 8,16-dimethyl-8,16,22,23,24-pentazatetracyclo[16.3.1.12,6.110,14]tetracosa-1(22),2,4,6(24),10(23),11,13,19-octaene-11,13-dicarboxylate?
The canonical SMILES for diethyl 8,16-dimethyl-8,16,22,23,24-pentazatetracyclo[16.3.1.12,6.110,14]tetracosa-1(22),2,4,6(24),10(23),11,13,19-octaene-11,13-dicarboxylate is CCOC(=O)c1cc(C(=O)OCC)c2nc1CN(C)Cc1cccc(n1)C1=NC(C=CC1)CN(C)C2.
What is the InChIKey of diethyl 8,16-dimethyl-8,16,22,23,24-pentazatetracyclo[16.3.1.12,6.110,14]tetracosa-1(22),2,4,6(24),10(23),11,13,19-octaene-11,13-dicarboxylate?
The InChIKey is LQLVKEHTFIIMGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O4/c1-5-35-26(33)20-13-21(27(34)36-6-2)25-17-32(4)15-19-10-8-12-23(29-19)22-11-7-9-18(28-22)14-31(3)16-24(20)30-25/h7-11,13,19H,5-6,12,14-17H2,1-4H3.
What are the key properties of diethyl 8,16-dimethyl-8,16,22,23,24-pentazatetracyclo[16.3.1.12,6.110,14]tetracosa-1(22),2,4,6(24),10(23),11,13,19-octaene-11,13-dicarboxylate?
diethyl 8,16-dimethyl-8,16,22,23,24-pentazatetracyclo[16.3.1.12,6.110,14]tetracosa-1(22),2,4,6(24),10(23),11,13,19-octaene-11,13-dicarboxylate has a molecular weight of 491.59 g/mol, XLogP of 3.03, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 8,16-dimethyl-8,16,22,23,24-pentazatetracyclo[16.3.1.12,6.110,14]tetracosa-1(22),2,4,6(24),10(23),11,13,19-octaene-11,13-dicarboxylate is sourced from PubChem (CID 123785502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).