triethyl 6,12,18-tris(methoxymethyl)-4,10,16-triazatetracyclo[13.3.0.03,7.09,13]octadeca-1(15),3(7),5,9(13),11,17-hexaene-5,11,17-tricarboxylate

C30H39N3O9 — CID 23726665

IUPACtriethyl 6,12,18-tris(methoxymethyl)-4,10,16-triazatetracyclo[13.3.0.03,7.09,13]octadeca-1(15),3(7),5,9(13),11,17-hexaene-5,11,17-tricarboxylate
SMILESCCOC(=O)c1[nH]c2c(c1COC)Cc1[nH]c(C(=O)OCC)c(COC)c1Cc1[nH]c(C(=O)OCC)c(COC)c1C2
InChIInChI=1S/C30H39N3O9/c1-7-40-28(34)25-19(13-37-4)16-10-23-18(21(15-39-6)27(32-23)30(36)42-9-3)12-24-17(11-22(16)31-25)20(14-38-5)26(33-24)29(35)41-8-2/h31-33H,7-15H2,1-6H3
InChIKeyFIBXBXGMVOOHCQ-UHFFFAOYSA-N
MW585.65 g/mol
LogP3.73
Rot. Bonds12

About triethyl 6,12,18-tris(methoxymethyl)-4,10,16-triazatetracyclo[13.3.0.03,7.09,13]octadeca-1(15),3(7),5,9(13),11,17-hexaene-5,11,17-tricarboxylate

triethyl 6,12,18-tris(methoxymethyl)-4,10,16-triazatetracyclo[13.3.0.03,7.09,13]octadeca-1(15),3(7),5,9(13),11,17-hexaene-5,11,17-tricarboxylate (PubChem CID 23726665) has the molecular formula C30H39N3O9 and a molecular weight of 585.65 g/mol. Its IUPAC name is triethyl 6,12,18-tris(methoxymethyl)-4,10,16-triazatetracyclo[13.3.0.03,7.09,13]octadeca-1(15),3(7),5,9(13),11,17-hexaene-5,11,17-tricarboxylate.

Molecular Properties

Compound Nametriethyl 6,12,18-tris(methoxymethyl)-4,10,16-triazatetracyclo[13.3.0.03,7.09,13]octadeca-1(15),3(7),5,9(13),11,17-hexaene-5,11,17-tricarboxylate
PubChem CID23726665
Molecular FormulaC30H39N3O9
Molecular Weight585.65 g/mol
Exact Mass585.27
IUPAC Nametriethyl 6,12,18-tris(methoxymethyl)-4,10,16-triazatetracyclo[13.3.0.03,7.09,13]octadeca-1(15),3(7),5,9(13),11,17-hexaene-5,11,17-tricarboxylate
SMILESCCOC(=O)c1[nH]c2c(c1COC)Cc1[nH]c(C(=O)OCC)c(COC)c1Cc1[nH]c(C(=O)OCC)c(COC)c1C2
InChIInChI=1S/C30H39N3O9/c1-7-40-28(34)25-19(13-37-4)16-10-23-18(21(15-39-6)27(32-23)30(36)42-9-3)12-24-17(11-22(16)31-25)20(14-38-5)26(33-24)29(35)41-8-2/h31-33H,7-15H2,1-6H3
InChIKeyFIBXBXGMVOOHCQ-UHFFFAOYSA-N
XLogP3.73
TPSA153.96 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.65
LogP ≤ 53.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze triethyl 6,12,18-tris(methoxymethyl)-4,10,16-triazatetracyclo[13.3.0.03,7.09,13]octadeca-1(15),3(7),5,9(13),11,17-hexaene-5,11,17-tricarboxylate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of triethyl 6,12,18-tris(methoxymethyl)-4,10,16-triazatetracyclo[13.3.0.03,7.09,13]octadeca-1(15),3(7),5,9(13),11,17-hexaene-5,11,17-tricarboxylate?
The IUPAC name of triethyl 6,12,18-tris(methoxymethyl)-4,10,16-triazatetracyclo[13.3.0.03,7.09,13]octadeca-1(15),3(7),5,9(13),11,17-hexaene-5,11,17-tricarboxylate (CID 23726665) is triethyl 6,12,18-tris(methoxymethyl)-4,10,16-triazatetracyclo[13.3.0.03,7.09,13]octadeca-1(15),3(7),5,9(13),11,17-hexaene-5,11,17-tricarboxylate.
What is the SMILES notation for triethyl 6,12,18-tris(methoxymethyl)-4,10,16-triazatetracyclo[13.3.0.03,7.09,13]octadeca-1(15),3(7),5,9(13),11,17-hexaene-5,11,17-tricarboxylate?
The canonical SMILES for triethyl 6,12,18-tris(methoxymethyl)-4,10,16-triazatetracyclo[13.3.0.03,7.09,13]octadeca-1(15),3(7),5,9(13),11,17-hexaene-5,11,17-tricarboxylate is CCOC(=O)c1[nH]c2c(c1COC)Cc1[nH]c(C(=O)OCC)c(COC)c1Cc1[nH]c(C(=O)OCC)c(COC)c1C2.
What is the InChIKey of triethyl 6,12,18-tris(methoxymethyl)-4,10,16-triazatetracyclo[13.3.0.03,7.09,13]octadeca-1(15),3(7),5,9(13),11,17-hexaene-5,11,17-tricarboxylate?
The InChIKey is FIBXBXGMVOOHCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N3O9/c1-7-40-28(34)25-19(13-37-4)16-10-23-18(21(15-39-6)27(32-23)30(36)42-9-3)12-24-17(11-22(16)31-25)20(14-38-5)26(33-24)29(35)41-8-2/h31-33H,7-15H2,1-6H3.
What are the key properties of triethyl 6,12,18-tris(methoxymethyl)-4,10,16-triazatetracyclo[13.3.0.03,7.09,13]octadeca-1(15),3(7),5,9(13),11,17-hexaene-5,11,17-tricarboxylate?
triethyl 6,12,18-tris(methoxymethyl)-4,10,16-triazatetracyclo[13.3.0.03,7.09,13]octadeca-1(15),3(7),5,9(13),11,17-hexaene-5,11,17-tricarboxylate has a molecular weight of 585.65 g/mol, XLogP of 3.73, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for triethyl 6,12,18-tris(methoxymethyl)-4,10,16-triazatetracyclo[13.3.0.03,7.09,13]octadeca-1(15),3(7),5,9(13),11,17-hexaene-5,11,17-tricarboxylate is sourced from PubChem (CID 23726665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).