3-[6-[[[6-(2,3-dihydroxyphenyl)-2-pyridinyl]methyl-(pyridin-2-ylmethyl)amino]methyl]-2-pyridinyl]benzene-1,2-diol

C30H26N4O4 — CID 136630169

IUPAC3-[6-[[[6-(2,3-dihydroxyphenyl)-2-pyridinyl]methyl-(pyridin-2-ylmethyl)amino]methyl]-2-pyridinyl]benzene-1,2-diol
SMILESOc1cccc(-c2cccc(CN(Cc3ccccn3)Cc3cccc(-c4cccc(O)c4O)n3)n2)c1O
InChIInChI=1S/C30H26N4O4/c35-27-14-5-10-23(29(27)37)25-12-3-8-21(32-25)18-34(17-20-7-1-2-16-31-20)19-22-9-4-13-26(33-22)24-11-6-15-28(36)30(24)38/h1-16,35-38H,17-19H2
InChIKeyISBNEOJFMVLMJV-UHFFFAOYSA-N
MW506.56 g/mol
LogP5.23
Rot. Bonds8

About 3-[6-[[[6-(2,3-dihydroxyphenyl)-2-pyridinyl]methyl-(pyridin-2-ylmethyl)amino]methyl]-2-pyridinyl]benzene-1,2-diol

3-[6-[[[6-(2,3-dihydroxyphenyl)-2-pyridinyl]methyl-(pyridin-2-ylmethyl)amino]methyl]-2-pyridinyl]benzene-1,2-diol (PubChem CID 136630169) has the molecular formula C30H26N4O4 and a molecular weight of 506.56 g/mol. Its IUPAC name is 3-[6-[[[6-(2,3-dihydroxyphenyl)-2-pyridinyl]methyl-(pyridin-2-ylmethyl)amino]methyl]-2-pyridinyl]benzene-1,2-diol.

Molecular Properties

Compound Name3-[6-[[[6-(2,3-dihydroxyphenyl)-2-pyridinyl]methyl-(pyridin-2-ylmethyl)amino]methyl]-2-pyridinyl]benzene-1,2-diol
PubChem CID136630169
Molecular FormulaC30H26N4O4
Molecular Weight506.56 g/mol
Exact Mass506.20
IUPAC Name3-[6-[[[6-(2,3-dihydroxyphenyl)-2-pyridinyl]methyl-(pyridin-2-ylmethyl)amino]methyl]-2-pyridinyl]benzene-1,2-diol
SMILESOc1cccc(-c2cccc(CN(Cc3ccccn3)Cc3cccc(-c4cccc(O)c4O)n3)n2)c1O
InChIInChI=1S/C30H26N4O4/c35-27-14-5-10-23(29(27)37)25-12-3-8-21(32-25)18-34(17-20-7-1-2-16-31-20)19-22-9-4-13-26(33-22)24-11-6-15-28(36)30(24)38/h1-16,35-38H,17-19H2
InChIKeyISBNEOJFMVLMJV-UHFFFAOYSA-N
XLogP5.23
TPSA122.83 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.56
LogP ≤ 55.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[[[6-(2,3-dihydroxyphenyl)-2-pyridinyl]methyl-(pyridin-2-ylmethyl)amino]methyl]-2-pyridinyl]benzene-1,2-diol?
The IUPAC name of 3-[6-[[[6-(2,3-dihydroxyphenyl)-2-pyridinyl]methyl-(pyridin-2-ylmethyl)amino]methyl]-2-pyridinyl]benzene-1,2-diol (CID 136630169) is 3-[6-[[[6-(2,3-dihydroxyphenyl)-2-pyridinyl]methyl-(pyridin-2-ylmethyl)amino]methyl]-2-pyridinyl]benzene-1,2-diol.
What is the SMILES notation for 3-[6-[[[6-(2,3-dihydroxyphenyl)-2-pyridinyl]methyl-(pyridin-2-ylmethyl)amino]methyl]-2-pyridinyl]benzene-1,2-diol?
The canonical SMILES for 3-[6-[[[6-(2,3-dihydroxyphenyl)-2-pyridinyl]methyl-(pyridin-2-ylmethyl)amino]methyl]-2-pyridinyl]benzene-1,2-diol is Oc1cccc(-c2cccc(CN(Cc3ccccn3)Cc3cccc(-c4cccc(O)c4O)n3)n2)c1O.
What is the InChIKey of 3-[6-[[[6-(2,3-dihydroxyphenyl)-2-pyridinyl]methyl-(pyridin-2-ylmethyl)amino]methyl]-2-pyridinyl]benzene-1,2-diol?
The InChIKey is ISBNEOJFMVLMJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N4O4/c35-27-14-5-10-23(29(27)37)25-12-3-8-21(32-25)18-34(17-20-7-1-2-16-31-20)19-22-9-4-13-26(33-22)24-11-6-15-28(36)30(24)38/h1-16,35-38H,17-19H2.
What are the key properties of 3-[6-[[[6-(2,3-dihydroxyphenyl)-2-pyridinyl]methyl-(pyridin-2-ylmethyl)amino]methyl]-2-pyridinyl]benzene-1,2-diol?
3-[6-[[[6-(2,3-dihydroxyphenyl)-2-pyridinyl]methyl-(pyridin-2-ylmethyl)amino]methyl]-2-pyridinyl]benzene-1,2-diol has a molecular weight of 506.56 g/mol, XLogP of 5.23, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[[[6-(2,3-dihydroxyphenyl)-2-pyridinyl]methyl-(pyridin-2-ylmethyl)amino]methyl]-2-pyridinyl]benzene-1,2-diol is sourced from PubChem (CID 136630169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).