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

C35H36N6O3 — CID 86727956

IUPAC3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]propanoic acid
SMILESO=C(O)CCc1cc(CN(Cc2ccccn2)Cc2ccccn2)c(O)c(CN(Cc2ccccn2)Cc2ccccn2)c1
InChIInChI=1S/C35H36N6O3/c42-34(43)14-13-27-19-28(21-40(23-30-9-1-5-15-36-30)24-31-10-2-6-16-37-31)35(44)29(20-27)22-41(25-32-11-3-7-17-38-32)26-33-12-4-8-18-39-33/h1-12,15-20,44H,13-14,21-26H2,(H,42,43)
InChIKeyGCFRUDKYUPOEDE-UHFFFAOYSA-N
MW588.71 g/mol
LogP5.39
Rot. Bonds15

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

3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]propanoic acid (PubChem CID 86727956) has the molecular formula C35H36N6O3 and a molecular weight of 588.71 g/mol. Its IUPAC name is 3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]propanoic acid.

Molecular Properties

Compound Name3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]propanoic acid
PubChem CID86727956
Molecular FormulaC35H36N6O3
Molecular Weight588.71 g/mol
Exact Mass588.28
IUPAC Name3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]propanoic acid
SMILESO=C(O)CCc1cc(CN(Cc2ccccn2)Cc2ccccn2)c(O)c(CN(Cc2ccccn2)Cc2ccccn2)c1
InChIInChI=1S/C35H36N6O3/c42-34(43)14-13-27-19-28(21-40(23-30-9-1-5-15-36-30)24-31-10-2-6-16-37-31)35(44)29(20-27)22-41(25-32-11-3-7-17-38-32)26-33-12-4-8-18-39-33/h1-12,15-20,44H,13-14,21-26H2,(H,42,43)
InChIKeyGCFRUDKYUPOEDE-UHFFFAOYSA-N
XLogP5.39
TPSA115.57 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.71
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]propanoic acid?
The IUPAC name of 3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]propanoic acid (CID 86727956) is 3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]propanoic acid.
What is the SMILES notation for 3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]propanoic acid?
The canonical SMILES for 3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]propanoic acid is O=C(O)CCc1cc(CN(Cc2ccccn2)Cc2ccccn2)c(O)c(CN(Cc2ccccn2)Cc2ccccn2)c1.
What is the InChIKey of 3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]propanoic acid?
The InChIKey is GCFRUDKYUPOEDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36N6O3/c42-34(43)14-13-27-19-28(21-40(23-30-9-1-5-15-36-30)24-31-10-2-6-16-37-31)35(44)29(20-27)22-41(25-32-11-3-7-17-38-32)26-33-12-4-8-18-39-33/h1-12,15-20,44H,13-14,21-26H2,(H,42,43).
What are the key properties of 3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]propanoic acid?
3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]propanoic acid has a molecular weight of 588.71 g/mol, XLogP of 5.39, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]propanoic acid is sourced from PubChem (CID 86727956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).