ethyl 5-[4,8,11-tris(5-ethoxycarbonyl-3-pyridinyl)-1,4,8,11-tetrazacyclotetradec-1-yl]pyridine-3-carboxylate

C42H52N8O8 — CID 134546052

IUPACethyl 5-[4,8,11-tris(5-ethoxycarbonyl-3-pyridinyl)-1,4,8,11-tetrazacyclotetradec-1-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cncc(N2CCCN(c3cncc(C(=O)OCC)c3)CCN(c3cncc(C(=O)OCC)c3)CCCN(c3cncc(C(=O)OCC)c3)CC2)c1
InChIInChI=1S/C42H52N8O8/c1-5-55-39(51)31-19-35(27-43-23-31)47-11-9-12-49(37-21-33(25-45-29-37)41(53)57-7-3)17-18-50(38-22-34(26-46-30-38)42(54)58-8-4)14-10-13-48(16-15-47)36-20-32(24-44-28-36)40(52)56-6-2/h19-30H,5-18H2,1-4H3
InChIKeyOQUATGZDVMWRAJ-UHFFFAOYSA-N
MW796.93 g/mol
LogP5.09
Rot. Bonds12

About ethyl 5-[4,8,11-tris(5-ethoxycarbonyl-3-pyridinyl)-1,4,8,11-tetrazacyclotetradec-1-yl]pyridine-3-carboxylate

ethyl 5-[4,8,11-tris(5-ethoxycarbonyl-3-pyridinyl)-1,4,8,11-tetrazacyclotetradec-1-yl]pyridine-3-carboxylate (PubChem CID 134546052) has the molecular formula C42H52N8O8 and a molecular weight of 796.93 g/mol. Its IUPAC name is ethyl 5-[4,8,11-tris(5-ethoxycarbonyl-3-pyridinyl)-1,4,8,11-tetrazacyclotetradec-1-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[4,8,11-tris(5-ethoxycarbonyl-3-pyridinyl)-1,4,8,11-tetrazacyclotetradec-1-yl]pyridine-3-carboxylate
PubChem CID134546052
Molecular FormulaC42H52N8O8
Molecular Weight796.93 g/mol
Exact Mass796.39
IUPAC Nameethyl 5-[4,8,11-tris(5-ethoxycarbonyl-3-pyridinyl)-1,4,8,11-tetrazacyclotetradec-1-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cncc(N2CCCN(c3cncc(C(=O)OCC)c3)CCN(c3cncc(C(=O)OCC)c3)CCCN(c3cncc(C(=O)OCC)c3)CC2)c1
InChIInChI=1S/C42H52N8O8/c1-5-55-39(51)31-19-35(27-43-23-31)47-11-9-12-49(37-21-33(25-45-29-37)41(53)57-7-3)17-18-50(38-22-34(26-46-30-38)42(54)58-8-4)14-10-13-48(16-15-47)36-20-32(24-44-28-36)40(52)56-6-2/h19-30H,5-18H2,1-4H3
InChIKeyOQUATGZDVMWRAJ-UHFFFAOYSA-N
XLogP5.09
TPSA169.72 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500796.93
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[4,8,11-tris(5-ethoxycarbonyl-3-pyridinyl)-1,4,8,11-tetrazacyclotetradec-1-yl]pyridine-3-carboxylate?
The IUPAC name of ethyl 5-[4,8,11-tris(5-ethoxycarbonyl-3-pyridinyl)-1,4,8,11-tetrazacyclotetradec-1-yl]pyridine-3-carboxylate (CID 134546052) is ethyl 5-[4,8,11-tris(5-ethoxycarbonyl-3-pyridinyl)-1,4,8,11-tetrazacyclotetradec-1-yl]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-[4,8,11-tris(5-ethoxycarbonyl-3-pyridinyl)-1,4,8,11-tetrazacyclotetradec-1-yl]pyridine-3-carboxylate?
The canonical SMILES for ethyl 5-[4,8,11-tris(5-ethoxycarbonyl-3-pyridinyl)-1,4,8,11-tetrazacyclotetradec-1-yl]pyridine-3-carboxylate is CCOC(=O)c1cncc(N2CCCN(c3cncc(C(=O)OCC)c3)CCN(c3cncc(C(=O)OCC)c3)CCCN(c3cncc(C(=O)OCC)c3)CC2)c1.
What is the InChIKey of ethyl 5-[4,8,11-tris(5-ethoxycarbonyl-3-pyridinyl)-1,4,8,11-tetrazacyclotetradec-1-yl]pyridine-3-carboxylate?
The InChIKey is OQUATGZDVMWRAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H52N8O8/c1-5-55-39(51)31-19-35(27-43-23-31)47-11-9-12-49(37-21-33(25-45-29-37)41(53)57-7-3)17-18-50(38-22-34(26-46-30-38)42(54)58-8-4)14-10-13-48(16-15-47)36-20-32(24-44-28-36)40(52)56-6-2/h19-30H,5-18H2,1-4H3.
What are the key properties of ethyl 5-[4,8,11-tris(5-ethoxycarbonyl-3-pyridinyl)-1,4,8,11-tetrazacyclotetradec-1-yl]pyridine-3-carboxylate?
ethyl 5-[4,8,11-tris(5-ethoxycarbonyl-3-pyridinyl)-1,4,8,11-tetrazacyclotetradec-1-yl]pyridine-3-carboxylate has a molecular weight of 796.93 g/mol, XLogP of 5.09, 12 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[4,8,11-tris(5-ethoxycarbonyl-3-pyridinyl)-1,4,8,11-tetrazacyclotetradec-1-yl]pyridine-3-carboxylate is sourced from PubChem (CID 134546052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).