ethyl 5-[2-[bis(5-ethoxycarbonyl-3-pyridinyl)amino]ethyl-[2-[2-[bis(5-ethoxycarbonyl-3-pyridinyl)amino]ethyl-(5-ethoxycarbonyl-3-pyridinyl)amino]ethyl]amino]pyridine-3-carboxylate

C54H60N10O12 — CID 156572953

IUPACethyl 5-[2-[bis(5-ethoxycarbonyl-3-pyridinyl)amino]ethyl-[2-[2-[bis(5-ethoxycarbonyl-3-pyridinyl)amino]ethyl-(5-ethoxycarbonyl-3-pyridinyl)amino]ethyl]amino]pyridine-3-carboxylate
SMILESCCOC(=O)c1cncc(N(CCN(CCN(c2cncc(C(=O)OCC)c2)c2cncc(C(=O)OCC)c2)c2cncc(C(=O)OCC)c2)CCN(c2cncc(C(=O)OCC)c2)c2cncc(C(=O)OCC)c2)c1
InChIInChI=1S/C54H60N10O12/c1-7-71-49(65)37-19-43(31-55-25-37)61(15-17-63(45-21-39(27-57-33-45)51(67)73-9-3)46-22-40(28-58-34-46)52(68)74-10-4)13-14-62(44-20-38(26-56-32-44)50(66)72-8-2)16-18-64(47-23-41(29-59-35-47)53(69)75-11-5)48-24-42(30-60-36-48)54(70)76-12-6/h19-36H,7-18H2,1-6H3
InChIKeyBSKHBFRRZHIFTK-UHFFFAOYSA-N
MW1041.13 g/mol
LogP7.11
Rot. Bonds27

About ethyl 5-[2-[bis(5-ethoxycarbonyl-3-pyridinyl)amino]ethyl-[2-[2-[bis(5-ethoxycarbonyl-3-pyridinyl)amino]ethyl-(5-ethoxycarbonyl-3-pyridinyl)amino]ethyl]amino]pyridine-3-carboxylate

ethyl 5-[2-[bis(5-ethoxycarbonyl-3-pyridinyl)amino]ethyl-[2-[2-[bis(5-ethoxycarbonyl-3-pyridinyl)amino]ethyl-(5-ethoxycarbonyl-3-pyridinyl)amino]ethyl]amino]pyridine-3-carboxylate (PubChem CID 156572953) has the molecular formula C54H60N10O12 and a molecular weight of 1041.13 g/mol. Its IUPAC name is ethyl 5-[2-[bis(5-ethoxycarbonyl-3-pyridinyl)amino]ethyl-[2-[2-[bis(5-ethoxycarbonyl-3-pyridinyl)amino]ethyl-(5-ethoxycarbonyl-3-pyridinyl)amino]ethyl]amino]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[2-[bis(5-ethoxycarbonyl-3-pyridinyl)amino]ethyl-[2-[2-[bis(5-ethoxycarbonyl-3-pyridinyl)amino]ethyl-(5-ethoxycarbonyl-3-pyridinyl)amino]ethyl]amino]pyridine-3-carboxylate
PubChem CID156572953
Molecular FormulaC54H60N10O12
Molecular Weight1041.13 g/mol
Exact Mass1040.44
IUPAC Nameethyl 5-[2-[bis(5-ethoxycarbonyl-3-pyridinyl)amino]ethyl-[2-[2-[bis(5-ethoxycarbonyl-3-pyridinyl)amino]ethyl-(5-ethoxycarbonyl-3-pyridinyl)amino]ethyl]amino]pyridine-3-carboxylate
SMILESCCOC(=O)c1cncc(N(CCN(CCN(c2cncc(C(=O)OCC)c2)c2cncc(C(=O)OCC)c2)c2cncc(C(=O)OCC)c2)CCN(c2cncc(C(=O)OCC)c2)c2cncc(C(=O)OCC)c2)c1
InChIInChI=1S/C54H60N10O12/c1-7-71-49(65)37-19-43(31-55-25-37)61(15-17-63(45-21-39(27-57-33-45)51(67)73-9-3)46-22-40(28-58-34-46)52(68)74-10-4)13-14-62(44-20-38(26-56-32-44)50(66)72-8-2)16-18-64(47-23-41(29-59-35-47)53(69)75-11-5)48-24-42(30-60-36-48)54(70)76-12-6/h19-36H,7-18H2,1-6H3
InChIKeyBSKHBFRRZHIFTK-UHFFFAOYSA-N
XLogP7.11
TPSA248.10 Ų
H-Bond Donors
H-Bond Acceptors22
Rotatable Bonds27
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001041.13
LogP ≤ 57.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

Analyze ethyl 5-[2-[bis(5-ethoxycarbonyl-3-pyridinyl)amino]ethyl-[2-[2-[bis(5-ethoxycarbonyl-3-pyridinyl)amino]ethyl-(5-ethoxycarbonyl-3-pyridinyl)amino]ethyl]amino]pyridine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[2-[bis(5-ethoxycarbonyl-3-pyridinyl)amino]ethyl-[2-[2-[bis(5-ethoxycarbonyl-3-pyridinyl)amino]ethyl-(5-ethoxycarbonyl-3-pyridinyl)amino]ethyl]amino]pyridine-3-carboxylate?
The IUPAC name of ethyl 5-[2-[bis(5-ethoxycarbonyl-3-pyridinyl)amino]ethyl-[2-[2-[bis(5-ethoxycarbonyl-3-pyridinyl)amino]ethyl-(5-ethoxycarbonyl-3-pyridinyl)amino]ethyl]amino]pyridine-3-carboxylate (CID 156572953) is ethyl 5-[2-[bis(5-ethoxycarbonyl-3-pyridinyl)amino]ethyl-[2-[2-[bis(5-ethoxycarbonyl-3-pyridinyl)amino]ethyl-(5-ethoxycarbonyl-3-pyridinyl)amino]ethyl]amino]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-[2-[bis(5-ethoxycarbonyl-3-pyridinyl)amino]ethyl-[2-[2-[bis(5-ethoxycarbonyl-3-pyridinyl)amino]ethyl-(5-ethoxycarbonyl-3-pyridinyl)amino]ethyl]amino]pyridine-3-carboxylate?
The canonical SMILES for ethyl 5-[2-[bis(5-ethoxycarbonyl-3-pyridinyl)amino]ethyl-[2-[2-[bis(5-ethoxycarbonyl-3-pyridinyl)amino]ethyl-(5-ethoxycarbonyl-3-pyridinyl)amino]ethyl]amino]pyridine-3-carboxylate is CCOC(=O)c1cncc(N(CCN(CCN(c2cncc(C(=O)OCC)c2)c2cncc(C(=O)OCC)c2)c2cncc(C(=O)OCC)c2)CCN(c2cncc(C(=O)OCC)c2)c2cncc(C(=O)OCC)c2)c1.
What is the InChIKey of ethyl 5-[2-[bis(5-ethoxycarbonyl-3-pyridinyl)amino]ethyl-[2-[2-[bis(5-ethoxycarbonyl-3-pyridinyl)amino]ethyl-(5-ethoxycarbonyl-3-pyridinyl)amino]ethyl]amino]pyridine-3-carboxylate?
The InChIKey is BSKHBFRRZHIFTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H60N10O12/c1-7-71-49(65)37-19-43(31-55-25-37)61(15-17-63(45-21-39(27-57-33-45)51(67)73-9-3)46-22-40(28-58-34-46)52(68)74-10-4)13-14-62(44-20-38(26-56-32-44)50(66)72-8-2)16-18-64(47-23-41(29-59-35-47)53(69)75-11-5)48-24-42(30-60-36-48)54(70)76-12-6/h19-36H,7-18H2,1-6H3.
What are the key properties of ethyl 5-[2-[bis(5-ethoxycarbonyl-3-pyridinyl)amino]ethyl-[2-[2-[bis(5-ethoxycarbonyl-3-pyridinyl)amino]ethyl-(5-ethoxycarbonyl-3-pyridinyl)amino]ethyl]amino]pyridine-3-carboxylate?
ethyl 5-[2-[bis(5-ethoxycarbonyl-3-pyridinyl)amino]ethyl-[2-[2-[bis(5-ethoxycarbonyl-3-pyridinyl)amino]ethyl-(5-ethoxycarbonyl-3-pyridinyl)amino]ethyl]amino]pyridine-3-carboxylate has a molecular weight of 1041.13 g/mol, XLogP of 7.11, 27 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[2-[bis(5-ethoxycarbonyl-3-pyridinyl)amino]ethyl-[2-[2-[bis(5-ethoxycarbonyl-3-pyridinyl)amino]ethyl-(5-ethoxycarbonyl-3-pyridinyl)amino]ethyl]amino]pyridine-3-carboxylate is sourced from PubChem (CID 156572953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).