methyl 7-[[4-[[4-[2-[2-(2-benzamidoethoxy)ethoxy]ethylamino]-6-(4-hydroxyanilino)-1,3,5-triazin-2-yl]amino]benzoyl]amino]heptanoate

C37H46N8O7 — CID 51038466

IUPACmethyl 7-[[4-[[4-[2-[2-(2-benzamidoethoxy)ethoxy]ethylamino]-6-(4-hydroxyanilino)-1,3,5-triazin-2-yl]amino]benzoyl]amino]heptanoate
SMILESCOC(=O)CCCCCCNC(=O)c1ccc(Nc2nc(NCCOCCOCCNC(=O)c3ccccc3)nc(Nc3ccc(O)cc3)n2)cc1
InChIInChI=1S/C37H46N8O7/c1-50-32(47)11-7-2-3-8-20-38-34(49)28-12-14-29(15-13-28)41-36-43-35(44-37(45-36)42-30-16-18-31(46)19-17-30)40-22-24-52-26-25-51-23-21-39-33(48)27-9-5-4-6-10-27/h4-6,9-10,12-19,46H,2-3,7-8,11,20-26H2,1H3,(H,38,49)(H,39,48)(H3,40,41,42,43,44,45)
InChIKeyQUGOGIMKYSACGJ-UHFFFAOYSA-N
MW714.82 g/mol
LogP4.79
Rot. Bonds23

About methyl 7-[[4-[[4-[2-[2-(2-benzamidoethoxy)ethoxy]ethylamino]-6-(4-hydroxyanilino)-1,3,5-triazin-2-yl]amino]benzoyl]amino]heptanoate

methyl 7-[[4-[[4-[2-[2-(2-benzamidoethoxy)ethoxy]ethylamino]-6-(4-hydroxyanilino)-1,3,5-triazin-2-yl]amino]benzoyl]amino]heptanoate (PubChem CID 51038466) has the molecular formula C37H46N8O7 and a molecular weight of 714.82 g/mol. Its IUPAC name is methyl 7-[[4-[[4-[2-[2-(2-benzamidoethoxy)ethoxy]ethylamino]-6-(4-hydroxyanilino)-1,3,5-triazin-2-yl]amino]benzoyl]amino]heptanoate.

Molecular Properties

Compound Namemethyl 7-[[4-[[4-[2-[2-(2-benzamidoethoxy)ethoxy]ethylamino]-6-(4-hydroxyanilino)-1,3,5-triazin-2-yl]amino]benzoyl]amino]heptanoate
PubChem CID51038466
Molecular FormulaC37H46N8O7
Molecular Weight714.82 g/mol
Exact Mass714.35
IUPAC Namemethyl 7-[[4-[[4-[2-[2-(2-benzamidoethoxy)ethoxy]ethylamino]-6-(4-hydroxyanilino)-1,3,5-triazin-2-yl]amino]benzoyl]amino]heptanoate
SMILESCOC(=O)CCCCCCNC(=O)c1ccc(Nc2nc(NCCOCCOCCNC(=O)c3ccccc3)nc(Nc3ccc(O)cc3)n2)cc1
InChIInChI=1S/C37H46N8O7/c1-50-32(47)11-7-2-3-8-20-38-34(49)28-12-14-29(15-13-28)41-36-43-35(44-37(45-36)42-30-16-18-31(46)19-17-30)40-22-24-52-26-25-51-23-21-39-33(48)27-9-5-4-6-10-27/h4-6,9-10,12-19,46H,2-3,7-8,11,20-26H2,1H3,(H,38,49)(H,39,48)(H3,40,41,42,43,44,45)
InChIKeyQUGOGIMKYSACGJ-UHFFFAOYSA-N
XLogP4.79
TPSA197.95 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds23
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500714.82
LogP ≤ 54.79
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze methyl 7-[[4-[[4-[2-[2-(2-benzamidoethoxy)ethoxy]ethylamino]-6-(4-hydroxyanilino)-1,3,5-triazin-2-yl]amino]benzoyl]amino]heptanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 7-[[4-[[4-[2-[2-(2-benzamidoethoxy)ethoxy]ethylamino]-6-(4-hydroxyanilino)-1,3,5-triazin-2-yl]amino]benzoyl]amino]heptanoate?
The IUPAC name of methyl 7-[[4-[[4-[2-[2-(2-benzamidoethoxy)ethoxy]ethylamino]-6-(4-hydroxyanilino)-1,3,5-triazin-2-yl]amino]benzoyl]amino]heptanoate (CID 51038466) is methyl 7-[[4-[[4-[2-[2-(2-benzamidoethoxy)ethoxy]ethylamino]-6-(4-hydroxyanilino)-1,3,5-triazin-2-yl]amino]benzoyl]amino]heptanoate.
What is the SMILES notation for methyl 7-[[4-[[4-[2-[2-(2-benzamidoethoxy)ethoxy]ethylamino]-6-(4-hydroxyanilino)-1,3,5-triazin-2-yl]amino]benzoyl]amino]heptanoate?
The canonical SMILES for methyl 7-[[4-[[4-[2-[2-(2-benzamidoethoxy)ethoxy]ethylamino]-6-(4-hydroxyanilino)-1,3,5-triazin-2-yl]amino]benzoyl]amino]heptanoate is COC(=O)CCCCCCNC(=O)c1ccc(Nc2nc(NCCOCCOCCNC(=O)c3ccccc3)nc(Nc3ccc(O)cc3)n2)cc1.
What is the InChIKey of methyl 7-[[4-[[4-[2-[2-(2-benzamidoethoxy)ethoxy]ethylamino]-6-(4-hydroxyanilino)-1,3,5-triazin-2-yl]amino]benzoyl]amino]heptanoate?
The InChIKey is QUGOGIMKYSACGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H46N8O7/c1-50-32(47)11-7-2-3-8-20-38-34(49)28-12-14-29(15-13-28)41-36-43-35(44-37(45-36)42-30-16-18-31(46)19-17-30)40-22-24-52-26-25-51-23-21-39-33(48)27-9-5-4-6-10-27/h4-6,9-10,12-19,46H,2-3,7-8,11,20-26H2,1H3,(H,38,49)(H,39,48)(H3,40,41,42,43,44,45).
What are the key properties of methyl 7-[[4-[[4-[2-[2-(2-benzamidoethoxy)ethoxy]ethylamino]-6-(4-hydroxyanilino)-1,3,5-triazin-2-yl]amino]benzoyl]amino]heptanoate?
methyl 7-[[4-[[4-[2-[2-(2-benzamidoethoxy)ethoxy]ethylamino]-6-(4-hydroxyanilino)-1,3,5-triazin-2-yl]amino]benzoyl]amino]heptanoate has a molecular weight of 714.82 g/mol, XLogP of 4.79, 23 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[[4-[[4-[2-[2-(2-benzamidoethoxy)ethoxy]ethylamino]-6-(4-hydroxyanilino)-1,3,5-triazin-2-yl]amino]benzoyl]amino]heptanoate is sourced from PubChem (CID 51038466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).