methyl 3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]propanoate

C36H38N6O3 — CID 86727955

IUPACmethyl 3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]propanoate
SMILESCOC(=O)CCc1cc(CN(Cc2ccccn2)Cc2ccccn2)c(O)c(CN(Cc2ccccn2)Cc2ccccn2)c1
InChIInChI=1S/C36H38N6O3/c1-45-35(43)15-14-28-20-29(22-41(24-31-10-2-6-16-37-31)25-32-11-3-7-17-38-32)36(44)30(21-28)23-42(26-33-12-4-8-18-39-33)27-34-13-5-9-19-40-34/h2-13,16-21,44H,14-15,22-27H2,1H3
InChIKeyXNUYQSHNSYLKSQ-UHFFFAOYSA-N
MW602.74 g/mol
LogP5.48
Rot. Bonds15

About methyl 3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]propanoate

methyl 3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]propanoate (PubChem CID 86727955) has the molecular formula C36H38N6O3 and a molecular weight of 602.74 g/mol. Its IUPAC name is methyl 3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]propanoate
PubChem CID86727955
Molecular FormulaC36H38N6O3
Molecular Weight602.74 g/mol
Exact Mass602.30
IUPAC Namemethyl 3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]propanoate
SMILESCOC(=O)CCc1cc(CN(Cc2ccccn2)Cc2ccccn2)c(O)c(CN(Cc2ccccn2)Cc2ccccn2)c1
InChIInChI=1S/C36H38N6O3/c1-45-35(43)15-14-28-20-29(22-41(24-31-10-2-6-16-37-31)25-32-11-3-7-17-38-32)36(44)30(21-28)23-42(26-33-12-4-8-18-39-33)27-34-13-5-9-19-40-34/h2-13,16-21,44H,14-15,22-27H2,1H3
InChIKeyXNUYQSHNSYLKSQ-UHFFFAOYSA-N
XLogP5.48
TPSA104.57 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.74
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]propanoate?
The IUPAC name of methyl 3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]propanoate (CID 86727955) is methyl 3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]propanoate.
What is the SMILES notation for methyl 3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]propanoate?
The canonical SMILES for methyl 3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]propanoate is COC(=O)CCc1cc(CN(Cc2ccccn2)Cc2ccccn2)c(O)c(CN(Cc2ccccn2)Cc2ccccn2)c1.
What is the InChIKey of methyl 3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]propanoate?
The InChIKey is XNUYQSHNSYLKSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38N6O3/c1-45-35(43)15-14-28-20-29(22-41(24-31-10-2-6-16-37-31)25-32-11-3-7-17-38-32)36(44)30(21-28)23-42(26-33-12-4-8-18-39-33)27-34-13-5-9-19-40-34/h2-13,16-21,44H,14-15,22-27H2,1H3.
What are the key properties of methyl 3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]propanoate?
methyl 3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]propanoate has a molecular weight of 602.74 g/mol, XLogP of 5.48, 15 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]propanoate is sourced from PubChem (CID 86727955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).