4-benzyl-1-[6-(2-hydroxyphenyl)pyridazin-4-yl]piperidine-4-carboxylic acid

C23H23N3O3 — CID 172630523

IUPAC4-benzyl-1-[6-(2-hydroxyphenyl)pyridazin-4-yl]piperidine-4-carboxylic acid
SMILESO=C(O)C1(Cc2ccccc2)CCN(c2cnnc(-c3ccccc3O)c2)CC1
InChIInChI=1S/C23H23N3O3/c27-21-9-5-4-8-19(21)20-14-18(16-24-25-20)26-12-10-23(11-13-26,22(28)29)15-17-6-2-1-3-7-17/h1-9,14,16,27H,10-13,15H2,(H,28,29)
InChIKeyIFVWLZCGFPZQCQ-UHFFFAOYSA-N
MW389.46 g/mol
LogP3.76
Rot. Bonds5

About 4-benzyl-1-[6-(2-hydroxyphenyl)pyridazin-4-yl]piperidine-4-carboxylic acid

4-benzyl-1-[6-(2-hydroxyphenyl)pyridazin-4-yl]piperidine-4-carboxylic acid (PubChem CID 172630523) has the molecular formula C23H23N3O3 and a molecular weight of 389.46 g/mol. Its IUPAC name is 4-benzyl-1-[6-(2-hydroxyphenyl)pyridazin-4-yl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name4-benzyl-1-[6-(2-hydroxyphenyl)pyridazin-4-yl]piperidine-4-carboxylic acid
PubChem CID172630523
Molecular FormulaC23H23N3O3
Molecular Weight389.46 g/mol
Exact Mass389.17
IUPAC Name4-benzyl-1-[6-(2-hydroxyphenyl)pyridazin-4-yl]piperidine-4-carboxylic acid
SMILESO=C(O)C1(Cc2ccccc2)CCN(c2cnnc(-c3ccccc3O)c2)CC1
InChIInChI=1S/C23H23N3O3/c27-21-9-5-4-8-19(21)20-14-18(16-24-25-20)26-12-10-23(11-13-26,22(28)29)15-17-6-2-1-3-7-17/h1-9,14,16,27H,10-13,15H2,(H,28,29)
InChIKeyIFVWLZCGFPZQCQ-UHFFFAOYSA-N
XLogP3.76
TPSA86.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.46
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-benzyl-1-[6-(2-hydroxyphenyl)pyridazin-4-yl]piperidine-4-carboxylic acid?
The IUPAC name of 4-benzyl-1-[6-(2-hydroxyphenyl)pyridazin-4-yl]piperidine-4-carboxylic acid (CID 172630523) is 4-benzyl-1-[6-(2-hydroxyphenyl)pyridazin-4-yl]piperidine-4-carboxylic acid.
What is the SMILES notation for 4-benzyl-1-[6-(2-hydroxyphenyl)pyridazin-4-yl]piperidine-4-carboxylic acid?
The canonical SMILES for 4-benzyl-1-[6-(2-hydroxyphenyl)pyridazin-4-yl]piperidine-4-carboxylic acid is O=C(O)C1(Cc2ccccc2)CCN(c2cnnc(-c3ccccc3O)c2)CC1.
What is the InChIKey of 4-benzyl-1-[6-(2-hydroxyphenyl)pyridazin-4-yl]piperidine-4-carboxylic acid?
The InChIKey is IFVWLZCGFPZQCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O3/c27-21-9-5-4-8-19(21)20-14-18(16-24-25-20)26-12-10-23(11-13-26,22(28)29)15-17-6-2-1-3-7-17/h1-9,14,16,27H,10-13,15H2,(H,28,29).
What are the key properties of 4-benzyl-1-[6-(2-hydroxyphenyl)pyridazin-4-yl]piperidine-4-carboxylic acid?
4-benzyl-1-[6-(2-hydroxyphenyl)pyridazin-4-yl]piperidine-4-carboxylic acid has a molecular weight of 389.46 g/mol, XLogP of 3.76, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-1-[6-(2-hydroxyphenyl)pyridazin-4-yl]piperidine-4-carboxylic acid is sourced from PubChem (CID 172630523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).