ethyl 5-[4,7,10-tris(5-ethoxycarbonyl-3-pyridinyl)-1,4,7,10-tetrazacyclododec-1-yl]pyridine-3-carboxylate

C40H48N8O8 — CID 134541246

IUPACethyl 5-[4,7,10-tris(5-ethoxycarbonyl-3-pyridinyl)-1,4,7,10-tetrazacyclododec-1-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cncc(N2CCN(c3cncc(C(=O)OCC)c3)CCN(c3cncc(C(=O)OCC)c3)CCN(c3cncc(C(=O)OCC)c3)CC2)c1
InChIInChI=1S/C40H48N8O8/c1-5-53-37(49)29-17-33(25-41-21-29)45-9-11-46(34-18-30(22-42-26-34)38(50)54-6-2)13-15-48(36-20-32(24-44-28-36)40(52)56-8-4)16-14-47(12-10-45)35-19-31(23-43-27-35)39(51)55-7-3/h17-28H,5-16H2,1-4H3
InChIKeyIKKGSBXDTUSBCN-UHFFFAOYSA-N
MW768.87 g/mol
LogP4.31
Rot. Bonds12

About ethyl 5-[4,7,10-tris(5-ethoxycarbonyl-3-pyridinyl)-1,4,7,10-tetrazacyclododec-1-yl]pyridine-3-carboxylate

ethyl 5-[4,7,10-tris(5-ethoxycarbonyl-3-pyridinyl)-1,4,7,10-tetrazacyclododec-1-yl]pyridine-3-carboxylate (PubChem CID 134541246) has the molecular formula C40H48N8O8 and a molecular weight of 768.87 g/mol. Its IUPAC name is ethyl 5-[4,7,10-tris(5-ethoxycarbonyl-3-pyridinyl)-1,4,7,10-tetrazacyclododec-1-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[4,7,10-tris(5-ethoxycarbonyl-3-pyridinyl)-1,4,7,10-tetrazacyclododec-1-yl]pyridine-3-carboxylate
PubChem CID134541246
Molecular FormulaC40H48N8O8
Molecular Weight768.87 g/mol
Exact Mass768.36
IUPAC Nameethyl 5-[4,7,10-tris(5-ethoxycarbonyl-3-pyridinyl)-1,4,7,10-tetrazacyclododec-1-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cncc(N2CCN(c3cncc(C(=O)OCC)c3)CCN(c3cncc(C(=O)OCC)c3)CCN(c3cncc(C(=O)OCC)c3)CC2)c1
InChIInChI=1S/C40H48N8O8/c1-5-53-37(49)29-17-33(25-41-21-29)45-9-11-46(34-18-30(22-42-26-34)38(50)54-6-2)13-15-48(36-20-32(24-44-28-36)40(52)56-8-4)16-14-47(12-10-45)35-19-31(23-43-27-35)39(51)55-7-3/h17-28H,5-16H2,1-4H3
InChIKeyIKKGSBXDTUSBCN-UHFFFAOYSA-N
XLogP4.31
TPSA169.72 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500768.87
LogP ≤ 54.31
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-[4,7,10-tris(5-ethoxycarbonyl-3-pyridinyl)-1,4,7,10-tetrazacyclododec-1-yl]pyridine-3-carboxylate?
The IUPAC name of ethyl 5-[4,7,10-tris(5-ethoxycarbonyl-3-pyridinyl)-1,4,7,10-tetrazacyclododec-1-yl]pyridine-3-carboxylate (CID 134541246) is ethyl 5-[4,7,10-tris(5-ethoxycarbonyl-3-pyridinyl)-1,4,7,10-tetrazacyclododec-1-yl]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-[4,7,10-tris(5-ethoxycarbonyl-3-pyridinyl)-1,4,7,10-tetrazacyclododec-1-yl]pyridine-3-carboxylate?
The canonical SMILES for ethyl 5-[4,7,10-tris(5-ethoxycarbonyl-3-pyridinyl)-1,4,7,10-tetrazacyclododec-1-yl]pyridine-3-carboxylate is CCOC(=O)c1cncc(N2CCN(c3cncc(C(=O)OCC)c3)CCN(c3cncc(C(=O)OCC)c3)CCN(c3cncc(C(=O)OCC)c3)CC2)c1.
What is the InChIKey of ethyl 5-[4,7,10-tris(5-ethoxycarbonyl-3-pyridinyl)-1,4,7,10-tetrazacyclododec-1-yl]pyridine-3-carboxylate?
The InChIKey is IKKGSBXDTUSBCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H48N8O8/c1-5-53-37(49)29-17-33(25-41-21-29)45-9-11-46(34-18-30(22-42-26-34)38(50)54-6-2)13-15-48(36-20-32(24-44-28-36)40(52)56-8-4)16-14-47(12-10-45)35-19-31(23-43-27-35)39(51)55-7-3/h17-28H,5-16H2,1-4H3.
What are the key properties of ethyl 5-[4,7,10-tris(5-ethoxycarbonyl-3-pyridinyl)-1,4,7,10-tetrazacyclododec-1-yl]pyridine-3-carboxylate?
ethyl 5-[4,7,10-tris(5-ethoxycarbonyl-3-pyridinyl)-1,4,7,10-tetrazacyclododec-1-yl]pyridine-3-carboxylate has a molecular weight of 768.87 g/mol, XLogP of 4.31, 12 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[4,7,10-tris(5-ethoxycarbonyl-3-pyridinyl)-1,4,7,10-tetrazacyclododec-1-yl]pyridine-3-carboxylate is sourced from PubChem (CID 134541246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).