10-O-[6-[3-[[5-[10-[2-(2-methoxyethoxy)ethoxy]-10-oxodecanoyl]oxy-2-pyridinyl]amino]-5-[(5-methyl-2-pyridinyl)amino]anilino]-3-pyridinyl] 1-O-[2-(2-methoxyethoxy)ethyl] decanedioate

C52H72N6O12 — CID 59703139

IUPAC10-O-[6-[3-[[5-[10-[2-(2-methoxyethoxy)ethoxy]-10-oxodecanoyl]oxy-2-pyridinyl]amino]-5-[(5-methyl-2-pyridinyl)amino]anilino]-3-pyridinyl] 1-O-[2-(2-methoxyethoxy)ethyl] decanedioate
SMILESCOCCOCCOC(=O)CCCCCCCCC(=O)Oc1ccc(Nc2cc(Nc3ccc(C)cn3)cc(Nc3ccc(OC(=O)CCCCCCCCC(=O)OCCOCCOC)cn3)c2)nc1
InChIInChI=1S/C52H72N6O12/c1-40-20-23-46(53-37-40)56-41-34-42(57-47-24-21-44(38-54-47)69-51(61)18-14-10-6-4-8-12-16-49(59)67-32-30-65-28-26-63-2)36-43(35-41)58-48-25-22-45(39-55-48)70-52(62)19-15-11-7-5-9-13-17-50(60)68-33-31-66-29-27-64-3/h20-25,34-39H,4-19,26-33H2,1-3H3,(H,53,56)(H,54,57)(H,55,58)
InChIKeyQDMMYSJDLDGSKK-UHFFFAOYSA-N
MW973.18 g/mol
LogP9.88
Rot. Bonds38

About 10-O-[6-[3-[[5-[10-[2-(2-methoxyethoxy)ethoxy]-10-oxodecanoyl]oxy-2-pyridinyl]amino]-5-[(5-methyl-2-pyridinyl)amino]anilino]-3-pyridinyl] 1-O-[2-(2-methoxyethoxy)ethyl] decanedioate

10-O-[6-[3-[[5-[10-[2-(2-methoxyethoxy)ethoxy]-10-oxodecanoyl]oxy-2-pyridinyl]amino]-5-[(5-methyl-2-pyridinyl)amino]anilino]-3-pyridinyl] 1-O-[2-(2-methoxyethoxy)ethyl] decanedioate (PubChem CID 59703139) has the molecular formula C52H72N6O12 and a molecular weight of 973.18 g/mol. Its IUPAC name is 10-O-[6-[3-[[5-[10-[2-(2-methoxyethoxy)ethoxy]-10-oxodecanoyl]oxy-2-pyridinyl]amino]-5-[(5-methyl-2-pyridinyl)amino]anilino]-3-pyridinyl] 1-O-[2-(2-methoxyethoxy)ethyl] decanedioate.

Molecular Properties

Compound Name10-O-[6-[3-[[5-[10-[2-(2-methoxyethoxy)ethoxy]-10-oxodecanoyl]oxy-2-pyridinyl]amino]-5-[(5-methyl-2-pyridinyl)amino]anilino]-3-pyridinyl] 1-O-[2-(2-methoxyethoxy)ethyl] decanedioate
PubChem CID59703139
Molecular FormulaC52H72N6O12
Molecular Weight973.18 g/mol
Exact Mass972.52
IUPAC Name10-O-[6-[3-[[5-[10-[2-(2-methoxyethoxy)ethoxy]-10-oxodecanoyl]oxy-2-pyridinyl]amino]-5-[(5-methyl-2-pyridinyl)amino]anilino]-3-pyridinyl] 1-O-[2-(2-methoxyethoxy)ethyl] decanedioate
SMILESCOCCOCCOC(=O)CCCCCCCCC(=O)Oc1ccc(Nc2cc(Nc3ccc(C)cn3)cc(Nc3ccc(OC(=O)CCCCCCCCC(=O)OCCOCCOC)cn3)c2)nc1
InChIInChI=1S/C52H72N6O12/c1-40-20-23-46(53-37-40)56-41-34-42(57-47-24-21-44(38-54-47)69-51(61)18-14-10-6-4-8-12-16-49(59)67-32-30-65-28-26-63-2)36-43(35-41)58-48-25-22-45(39-55-48)70-52(62)19-15-11-7-5-9-13-17-50(60)68-33-31-66-29-27-64-3/h20-25,34-39H,4-19,26-33H2,1-3H3,(H,53,56)(H,54,57)(H,55,58)
InChIKeyQDMMYSJDLDGSKK-UHFFFAOYSA-N
XLogP9.88
TPSA216.88 Ų
H-Bond Donors3
H-Bond Acceptors18
Rotatable Bonds38
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500973.18
LogP ≤ 59.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze 10-O-[6-[3-[[5-[10-[2-(2-methoxyethoxy)ethoxy]-10-oxodecanoyl]oxy-2-pyridinyl]amino]-5-[(5-methyl-2-pyridinyl)amino]anilino]-3-pyridinyl] 1-O-[2-(2-methoxyethoxy)ethyl] decanedioate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-O-[6-[3-[[5-[10-[2-(2-methoxyethoxy)ethoxy]-10-oxodecanoyl]oxy-2-pyridinyl]amino]-5-[(5-methyl-2-pyridinyl)amino]anilino]-3-pyridinyl] 1-O-[2-(2-methoxyethoxy)ethyl] decanedioate?
The IUPAC name of 10-O-[6-[3-[[5-[10-[2-(2-methoxyethoxy)ethoxy]-10-oxodecanoyl]oxy-2-pyridinyl]amino]-5-[(5-methyl-2-pyridinyl)amino]anilino]-3-pyridinyl] 1-O-[2-(2-methoxyethoxy)ethyl] decanedioate (CID 59703139) is 10-O-[6-[3-[[5-[10-[2-(2-methoxyethoxy)ethoxy]-10-oxodecanoyl]oxy-2-pyridinyl]amino]-5-[(5-methyl-2-pyridinyl)amino]anilino]-3-pyridinyl] 1-O-[2-(2-methoxyethoxy)ethyl] decanedioate.
What is the SMILES notation for 10-O-[6-[3-[[5-[10-[2-(2-methoxyethoxy)ethoxy]-10-oxodecanoyl]oxy-2-pyridinyl]amino]-5-[(5-methyl-2-pyridinyl)amino]anilino]-3-pyridinyl] 1-O-[2-(2-methoxyethoxy)ethyl] decanedioate?
The canonical SMILES for 10-O-[6-[3-[[5-[10-[2-(2-methoxyethoxy)ethoxy]-10-oxodecanoyl]oxy-2-pyridinyl]amino]-5-[(5-methyl-2-pyridinyl)amino]anilino]-3-pyridinyl] 1-O-[2-(2-methoxyethoxy)ethyl] decanedioate is COCCOCCOC(=O)CCCCCCCCC(=O)Oc1ccc(Nc2cc(Nc3ccc(C)cn3)cc(Nc3ccc(OC(=O)CCCCCCCCC(=O)OCCOCCOC)cn3)c2)nc1.
What is the InChIKey of 10-O-[6-[3-[[5-[10-[2-(2-methoxyethoxy)ethoxy]-10-oxodecanoyl]oxy-2-pyridinyl]amino]-5-[(5-methyl-2-pyridinyl)amino]anilino]-3-pyridinyl] 1-O-[2-(2-methoxyethoxy)ethyl] decanedioate?
The InChIKey is QDMMYSJDLDGSKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H72N6O12/c1-40-20-23-46(53-37-40)56-41-34-42(57-47-24-21-44(38-54-47)69-51(61)18-14-10-6-4-8-12-16-49(59)67-32-30-65-28-26-63-2)36-43(35-41)58-48-25-22-45(39-55-48)70-52(62)19-15-11-7-5-9-13-17-50(60)68-33-31-66-29-27-64-3/h20-25,34-39H,4-19,26-33H2,1-3H3,(H,53,56)(H,54,57)(H,55,58).
What are the key properties of 10-O-[6-[3-[[5-[10-[2-(2-methoxyethoxy)ethoxy]-10-oxodecanoyl]oxy-2-pyridinyl]amino]-5-[(5-methyl-2-pyridinyl)amino]anilino]-3-pyridinyl] 1-O-[2-(2-methoxyethoxy)ethyl] decanedioate?
10-O-[6-[3-[[5-[10-[2-(2-methoxyethoxy)ethoxy]-10-oxodecanoyl]oxy-2-pyridinyl]amino]-5-[(5-methyl-2-pyridinyl)amino]anilino]-3-pyridinyl] 1-O-[2-(2-methoxyethoxy)ethyl] decanedioate has a molecular weight of 973.18 g/mol, XLogP of 9.88, 38 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 10-O-[6-[3-[[5-[10-[2-(2-methoxyethoxy)ethoxy]-10-oxodecanoyl]oxy-2-pyridinyl]amino]-5-[(5-methyl-2-pyridinyl)amino]anilino]-3-pyridinyl] 1-O-[2-(2-methoxyethoxy)ethyl] decanedioate is sourced from PubChem (CID 59703139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).