6-[6-[6-[6-(dihydroxymethyl)-4-(4-methylphenyl)-2-pyridinyl]-2-pyridinyl]-2-pyridinyl]-4-(4-methoxyphenyl)pyridine-2-carboxylic acid

C36H28N4O5 — CID 20719622

IUPAC6-[6-[6-[6-(dihydroxymethyl)-4-(4-methylphenyl)-2-pyridinyl]-2-pyridinyl]-2-pyridinyl]-4-(4-methoxyphenyl)pyridine-2-carboxylic acid
SMILESCOc1ccc(-c2cc(C(=O)O)nc(-c3cccc(-c4cccc(-c5cc(-c6ccc(C)cc6)cc(C(O)O)n5)n4)n3)c2)cc1
InChIInChI=1S/C36H28N4O5/c1-21-9-11-22(12-10-21)24-17-31(39-33(19-24)35(41)42)29-7-3-5-27(37-29)28-6-4-8-30(38-28)32-18-25(20-34(40-32)36(43)44)23-13-15-26(45-2)16-14-23/h3-20,35,41-42H,1-2H3,(H,43,44)
InChIKeyRVUMOKWQACXTBQ-UHFFFAOYSA-N
MW596.64 g/mol
LogP6.60
Rot. Bonds8

About 6-[6-[6-[6-(dihydroxymethyl)-4-(4-methylphenyl)-2-pyridinyl]-2-pyridinyl]-2-pyridinyl]-4-(4-methoxyphenyl)pyridine-2-carboxylic acid

6-[6-[6-[6-(dihydroxymethyl)-4-(4-methylphenyl)-2-pyridinyl]-2-pyridinyl]-2-pyridinyl]-4-(4-methoxyphenyl)pyridine-2-carboxylic acid (PubChem CID 20719622) has the molecular formula C36H28N4O5 and a molecular weight of 596.64 g/mol. Its IUPAC name is 6-[6-[6-[6-(dihydroxymethyl)-4-(4-methylphenyl)-2-pyridinyl]-2-pyridinyl]-2-pyridinyl]-4-(4-methoxyphenyl)pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-[6-[6-[6-(dihydroxymethyl)-4-(4-methylphenyl)-2-pyridinyl]-2-pyridinyl]-2-pyridinyl]-4-(4-methoxyphenyl)pyridine-2-carboxylic acid
PubChem CID20719622
Molecular FormulaC36H28N4O5
Molecular Weight596.64 g/mol
Exact Mass596.21
IUPAC Name6-[6-[6-[6-(dihydroxymethyl)-4-(4-methylphenyl)-2-pyridinyl]-2-pyridinyl]-2-pyridinyl]-4-(4-methoxyphenyl)pyridine-2-carboxylic acid
SMILESCOc1ccc(-c2cc(C(=O)O)nc(-c3cccc(-c4cccc(-c5cc(-c6ccc(C)cc6)cc(C(O)O)n5)n4)n3)c2)cc1
InChIInChI=1S/C36H28N4O5/c1-21-9-11-22(12-10-21)24-17-31(39-33(19-24)35(41)42)29-7-3-5-27(37-29)28-6-4-8-30(38-28)32-18-25(20-34(40-32)36(43)44)23-13-15-26(45-2)16-14-23/h3-20,35,41-42H,1-2H3,(H,43,44)
InChIKeyRVUMOKWQACXTBQ-UHFFFAOYSA-N
XLogP6.60
TPSA138.55 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.64
LogP ≤ 56.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[6-[6-[6-(dihydroxymethyl)-4-(4-methylphenyl)-2-pyridinyl]-2-pyridinyl]-2-pyridinyl]-4-(4-methoxyphenyl)pyridine-2-carboxylic acid?
The IUPAC name of 6-[6-[6-[6-(dihydroxymethyl)-4-(4-methylphenyl)-2-pyridinyl]-2-pyridinyl]-2-pyridinyl]-4-(4-methoxyphenyl)pyridine-2-carboxylic acid (CID 20719622) is 6-[6-[6-[6-(dihydroxymethyl)-4-(4-methylphenyl)-2-pyridinyl]-2-pyridinyl]-2-pyridinyl]-4-(4-methoxyphenyl)pyridine-2-carboxylic acid.
What is the SMILES notation for 6-[6-[6-[6-(dihydroxymethyl)-4-(4-methylphenyl)-2-pyridinyl]-2-pyridinyl]-2-pyridinyl]-4-(4-methoxyphenyl)pyridine-2-carboxylic acid?
The canonical SMILES for 6-[6-[6-[6-(dihydroxymethyl)-4-(4-methylphenyl)-2-pyridinyl]-2-pyridinyl]-2-pyridinyl]-4-(4-methoxyphenyl)pyridine-2-carboxylic acid is COc1ccc(-c2cc(C(=O)O)nc(-c3cccc(-c4cccc(-c5cc(-c6ccc(C)cc6)cc(C(O)O)n5)n4)n3)c2)cc1.
What is the InChIKey of 6-[6-[6-[6-(dihydroxymethyl)-4-(4-methylphenyl)-2-pyridinyl]-2-pyridinyl]-2-pyridinyl]-4-(4-methoxyphenyl)pyridine-2-carboxylic acid?
The InChIKey is RVUMOKWQACXTBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H28N4O5/c1-21-9-11-22(12-10-21)24-17-31(39-33(19-24)35(41)42)29-7-3-5-27(37-29)28-6-4-8-30(38-28)32-18-25(20-34(40-32)36(43)44)23-13-15-26(45-2)16-14-23/h3-20,35,41-42H,1-2H3,(H,43,44).
What are the key properties of 6-[6-[6-[6-(dihydroxymethyl)-4-(4-methylphenyl)-2-pyridinyl]-2-pyridinyl]-2-pyridinyl]-4-(4-methoxyphenyl)pyridine-2-carboxylic acid?
6-[6-[6-[6-(dihydroxymethyl)-4-(4-methylphenyl)-2-pyridinyl]-2-pyridinyl]-2-pyridinyl]-4-(4-methoxyphenyl)pyridine-2-carboxylic acid has a molecular weight of 596.64 g/mol, XLogP of 6.60, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-[6-[6-(dihydroxymethyl)-4-(4-methylphenyl)-2-pyridinyl]-2-pyridinyl]-2-pyridinyl]-4-(4-methoxyphenyl)pyridine-2-carboxylic acid is sourced from PubChem (CID 20719622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).