dimethyl 14-oxo-3,4,5,23,24,25-hexazatetracyclo[25.2.2.13,6.122,25]tritriaconta-1(29),4,6(33),22(32),23,27,30-heptaene-28,30-dicarboxylate

C31H42N6O5 — CID 162405861

IUPACdimethyl 14-oxo-3,4,5,23,24,25-hexazatetracyclo[25.2.2.13,6.122,25]tritriaconta-1(29),4,6(33),22(32),23,27,30-heptaene-28,30-dicarboxylate
SMILESCOC(=O)c1cc2c(C(=O)OC)cc1Cn1cc(nn1)CCCCCCCC(=O)CCCCCCCc1cn(nn1)C2
InChIInChI=1S/C31H42N6O5/c1-41-30(39)28-17-24-20-37-22-26(33-35-37)14-10-6-4-8-12-16-27(38)15-11-7-3-5-9-13-25-21-36(34-32-25)19-23(28)18-29(24)31(40)42-2/h17-18,21-22H,3-16,19-20H2,1-2H3
InChIKeyGAYDBIOBHBZBGP-UHFFFAOYSA-N
MW578.71 g/mol
LogP4.89
Rot. Bonds2

About dimethyl 14-oxo-3,4,5,23,24,25-hexazatetracyclo[25.2.2.13,6.122,25]tritriaconta-1(29),4,6(33),22(32),23,27,30-heptaene-28,30-dicarboxylate

dimethyl 14-oxo-3,4,5,23,24,25-hexazatetracyclo[25.2.2.13,6.122,25]tritriaconta-1(29),4,6(33),22(32),23,27,30-heptaene-28,30-dicarboxylate (PubChem CID 162405861) has the molecular formula C31H42N6O5 and a molecular weight of 578.71 g/mol. Its IUPAC name is dimethyl 14-oxo-3,4,5,23,24,25-hexazatetracyclo[25.2.2.13,6.122,25]tritriaconta-1(29),4,6(33),22(32),23,27,30-heptaene-28,30-dicarboxylate.

Molecular Properties

Compound Namedimethyl 14-oxo-3,4,5,23,24,25-hexazatetracyclo[25.2.2.13,6.122,25]tritriaconta-1(29),4,6(33),22(32),23,27,30-heptaene-28,30-dicarboxylate
PubChem CID162405861
Molecular FormulaC31H42N6O5
Molecular Weight578.71 g/mol
Exact Mass578.32
IUPAC Namedimethyl 14-oxo-3,4,5,23,24,25-hexazatetracyclo[25.2.2.13,6.122,25]tritriaconta-1(29),4,6(33),22(32),23,27,30-heptaene-28,30-dicarboxylate
SMILESCOC(=O)c1cc2c(C(=O)OC)cc1Cn1cc(nn1)CCCCCCCC(=O)CCCCCCCc1cn(nn1)C2
InChIInChI=1S/C31H42N6O5/c1-41-30(39)28-17-24-20-37-22-26(33-35-37)14-10-6-4-8-12-16-27(38)15-11-7-3-5-9-13-25-21-36(34-32-25)19-23(28)18-29(24)31(40)42-2/h17-18,21-22H,3-16,19-20H2,1-2H3
InChIKeyGAYDBIOBHBZBGP-UHFFFAOYSA-N
XLogP4.89
TPSA131.09 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.71
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze dimethyl 14-oxo-3,4,5,23,24,25-hexazatetracyclo[25.2.2.13,6.122,25]tritriaconta-1(29),4,6(33),22(32),23,27,30-heptaene-28,30-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of dimethyl 14-oxo-3,4,5,23,24,25-hexazatetracyclo[25.2.2.13,6.122,25]tritriaconta-1(29),4,6(33),22(32),23,27,30-heptaene-28,30-dicarboxylate?
The IUPAC name of dimethyl 14-oxo-3,4,5,23,24,25-hexazatetracyclo[25.2.2.13,6.122,25]tritriaconta-1(29),4,6(33),22(32),23,27,30-heptaene-28,30-dicarboxylate (CID 162405861) is dimethyl 14-oxo-3,4,5,23,24,25-hexazatetracyclo[25.2.2.13,6.122,25]tritriaconta-1(29),4,6(33),22(32),23,27,30-heptaene-28,30-dicarboxylate.
What is the SMILES notation for dimethyl 14-oxo-3,4,5,23,24,25-hexazatetracyclo[25.2.2.13,6.122,25]tritriaconta-1(29),4,6(33),22(32),23,27,30-heptaene-28,30-dicarboxylate?
The canonical SMILES for dimethyl 14-oxo-3,4,5,23,24,25-hexazatetracyclo[25.2.2.13,6.122,25]tritriaconta-1(29),4,6(33),22(32),23,27,30-heptaene-28,30-dicarboxylate is COC(=O)c1cc2c(C(=O)OC)cc1Cn1cc(nn1)CCCCCCCC(=O)CCCCCCCc1cn(nn1)C2.
What is the InChIKey of dimethyl 14-oxo-3,4,5,23,24,25-hexazatetracyclo[25.2.2.13,6.122,25]tritriaconta-1(29),4,6(33),22(32),23,27,30-heptaene-28,30-dicarboxylate?
The InChIKey is GAYDBIOBHBZBGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42N6O5/c1-41-30(39)28-17-24-20-37-22-26(33-35-37)14-10-6-4-8-12-16-27(38)15-11-7-3-5-9-13-25-21-36(34-32-25)19-23(28)18-29(24)31(40)42-2/h17-18,21-22H,3-16,19-20H2,1-2H3.
What are the key properties of dimethyl 14-oxo-3,4,5,23,24,25-hexazatetracyclo[25.2.2.13,6.122,25]tritriaconta-1(29),4,6(33),22(32),23,27,30-heptaene-28,30-dicarboxylate?
dimethyl 14-oxo-3,4,5,23,24,25-hexazatetracyclo[25.2.2.13,6.122,25]tritriaconta-1(29),4,6(33),22(32),23,27,30-heptaene-28,30-dicarboxylate has a molecular weight of 578.71 g/mol, XLogP of 4.89, 2 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 14-oxo-3,4,5,23,24,25-hexazatetracyclo[25.2.2.13,6.122,25]tritriaconta-1(29),4,6(33),22(32),23,27,30-heptaene-28,30-dicarboxylate is sourced from PubChem (CID 162405861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).