1-[6-[2-(methoxymethoxy)phenyl]pyridazin-4-yl]-4-phenylpiperidine-4-carboxylic acid

C24H25N3O4 — CID 172630201

IUPAC1-[6-[2-(methoxymethoxy)phenyl]pyridazin-4-yl]-4-phenylpiperidine-4-carboxylic acid
SMILESCOCOc1ccccc1-c1cc(N2CCC(C(=O)O)(c3ccccc3)CC2)cnn1
InChIInChI=1S/C24H25N3O4/c1-30-17-31-22-10-6-5-9-20(22)21-15-19(16-25-26-21)27-13-11-24(12-14-27,23(28)29)18-7-3-2-4-8-18/h2-10,15-16H,11-14,17H2,1H3,(H,28,29)
InChIKeyZOGOHLHVQPYDHS-UHFFFAOYSA-N
MW419.48 g/mol
LogP3.75
Rot. Bonds7

About 1-[6-[2-(methoxymethoxy)phenyl]pyridazin-4-yl]-4-phenylpiperidine-4-carboxylic acid

1-[6-[2-(methoxymethoxy)phenyl]pyridazin-4-yl]-4-phenylpiperidine-4-carboxylic acid (PubChem CID 172630201) has the molecular formula C24H25N3O4 and a molecular weight of 419.48 g/mol. Its IUPAC name is 1-[6-[2-(methoxymethoxy)phenyl]pyridazin-4-yl]-4-phenylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[6-[2-(methoxymethoxy)phenyl]pyridazin-4-yl]-4-phenylpiperidine-4-carboxylic acid
PubChem CID172630201
Molecular FormulaC24H25N3O4
Molecular Weight419.48 g/mol
Exact Mass419.18
IUPAC Name1-[6-[2-(methoxymethoxy)phenyl]pyridazin-4-yl]-4-phenylpiperidine-4-carboxylic acid
SMILESCOCOc1ccccc1-c1cc(N2CCC(C(=O)O)(c3ccccc3)CC2)cnn1
InChIInChI=1S/C24H25N3O4/c1-30-17-31-22-10-6-5-9-20(22)21-15-19(16-25-26-21)27-13-11-24(12-14-27,23(28)29)18-7-3-2-4-8-18/h2-10,15-16H,11-14,17H2,1H3,(H,28,29)
InChIKeyZOGOHLHVQPYDHS-UHFFFAOYSA-N
XLogP3.75
TPSA84.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 1-[6-[2-(methoxymethoxy)phenyl]pyridazin-4-yl]-4-phenylpiperidine-4-carboxylic acid?
The IUPAC name of 1-[6-[2-(methoxymethoxy)phenyl]pyridazin-4-yl]-4-phenylpiperidine-4-carboxylic acid (CID 172630201) is 1-[6-[2-(methoxymethoxy)phenyl]pyridazin-4-yl]-4-phenylpiperidine-4-carboxylic acid.
What is the SMILES notation for 1-[6-[2-(methoxymethoxy)phenyl]pyridazin-4-yl]-4-phenylpiperidine-4-carboxylic acid?
The canonical SMILES for 1-[6-[2-(methoxymethoxy)phenyl]pyridazin-4-yl]-4-phenylpiperidine-4-carboxylic acid is COCOc1ccccc1-c1cc(N2CCC(C(=O)O)(c3ccccc3)CC2)cnn1.
What is the InChIKey of 1-[6-[2-(methoxymethoxy)phenyl]pyridazin-4-yl]-4-phenylpiperidine-4-carboxylic acid?
The InChIKey is ZOGOHLHVQPYDHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O4/c1-30-17-31-22-10-6-5-9-20(22)21-15-19(16-25-26-21)27-13-11-24(12-14-27,23(28)29)18-7-3-2-4-8-18/h2-10,15-16H,11-14,17H2,1H3,(H,28,29).
What are the key properties of 1-[6-[2-(methoxymethoxy)phenyl]pyridazin-4-yl]-4-phenylpiperidine-4-carboxylic acid?
1-[6-[2-(methoxymethoxy)phenyl]pyridazin-4-yl]-4-phenylpiperidine-4-carboxylic acid has a molecular weight of 419.48 g/mol, XLogP of 3.75, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[2-(methoxymethoxy)phenyl]pyridazin-4-yl]-4-phenylpiperidine-4-carboxylic acid is sourced from PubChem (CID 172630201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).