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

C21H25N3O4 — CID 172630117

IUPAC1-[6-(2-hydroxyphenyl)pyridazin-4-yl]-4-(oxan-4-yl)piperidine-4-carboxylic acid
SMILESO=C(O)C1(C2CCOCC2)CCN(c2cnnc(-c3ccccc3O)c2)CC1
InChIInChI=1S/C21H25N3O4/c25-19-4-2-1-3-17(19)18-13-16(14-22-23-18)24-9-7-21(8-10-24,20(26)27)15-5-11-28-12-6-15/h1-4,13-15,25H,5-12H2,(H,26,27)
InChIKeyLUFWYSVDZVZBGT-UHFFFAOYSA-N
MW383.45 g/mol
LogP2.95
Rot. Bonds4

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

1-[6-(2-hydroxyphenyl)pyridazin-4-yl]-4-(oxan-4-yl)piperidine-4-carboxylic acid (PubChem CID 172630117) has the molecular formula C21H25N3O4 and a molecular weight of 383.45 g/mol. Its IUPAC name is 1-[6-(2-hydroxyphenyl)pyridazin-4-yl]-4-(oxan-4-yl)piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[6-(2-hydroxyphenyl)pyridazin-4-yl]-4-(oxan-4-yl)piperidine-4-carboxylic acid
PubChem CID172630117
Molecular FormulaC21H25N3O4
Molecular Weight383.45 g/mol
Exact Mass383.18
IUPAC Name1-[6-(2-hydroxyphenyl)pyridazin-4-yl]-4-(oxan-4-yl)piperidine-4-carboxylic acid
SMILESO=C(O)C1(C2CCOCC2)CCN(c2cnnc(-c3ccccc3O)c2)CC1
InChIInChI=1S/C21H25N3O4/c25-19-4-2-1-3-17(19)18-13-16(14-22-23-18)24-9-7-21(8-10-24,20(26)27)15-5-11-28-12-6-15/h1-4,13-15,25H,5-12H2,(H,26,27)
InChIKeyLUFWYSVDZVZBGT-UHFFFAOYSA-N
XLogP2.95
TPSA95.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[6-(2-hydroxyphenyl)pyridazin-4-yl]-4-(oxan-4-yl)piperidine-4-carboxylic acid?
The IUPAC name of 1-[6-(2-hydroxyphenyl)pyridazin-4-yl]-4-(oxan-4-yl)piperidine-4-carboxylic acid (CID 172630117) is 1-[6-(2-hydroxyphenyl)pyridazin-4-yl]-4-(oxan-4-yl)piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[6-(2-hydroxyphenyl)pyridazin-4-yl]-4-(oxan-4-yl)piperidine-4-carboxylic acid?
The canonical SMILES for 1-[6-(2-hydroxyphenyl)pyridazin-4-yl]-4-(oxan-4-yl)piperidine-4-carboxylic acid is O=C(O)C1(C2CCOCC2)CCN(c2cnnc(-c3ccccc3O)c2)CC1.
What is the InChIKey of 1-[6-(2-hydroxyphenyl)pyridazin-4-yl]-4-(oxan-4-yl)piperidine-4-carboxylic acid?
The InChIKey is LUFWYSVDZVZBGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O4/c25-19-4-2-1-3-17(19)18-13-16(14-22-23-18)24-9-7-21(8-10-24,20(26)27)15-5-11-28-12-6-15/h1-4,13-15,25H,5-12H2,(H,26,27).
What are the key properties of 1-[6-(2-hydroxyphenyl)pyridazin-4-yl]-4-(oxan-4-yl)piperidine-4-carboxylic acid?
1-[6-(2-hydroxyphenyl)pyridazin-4-yl]-4-(oxan-4-yl)piperidine-4-carboxylic acid has a molecular weight of 383.45 g/mol, XLogP of 2.95, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(2-hydroxyphenyl)pyridazin-4-yl]-4-(oxan-4-yl)piperidine-4-carboxylic acid is sourced from PubChem (CID 172630117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).