[1-[[4-[3-[6-(4-chlorophenyl)pyridazin-3-yl]propoxy]phenyl]methyl]piperidin-4-yl]methanol

C26H30ClN3O2 — CID 122184699

IUPAC[1-[[4-[3-[6-(4-chlorophenyl)pyridazin-3-yl]propoxy]phenyl]methyl]piperidin-4-yl]methanol
SMILESOCC1CCN(Cc2ccc(OCCCc3ccc(-c4ccc(Cl)cc4)nn3)cc2)CC1
InChIInChI=1S/C26H30ClN3O2/c27-23-7-5-22(6-8-23)26-12-9-24(28-29-26)2-1-17-32-25-10-3-20(4-11-25)18-30-15-13-21(19-31)14-16-30/h3-12,21,31H,1-2,13-19H2
InChIKeyMQOANKATOVPZEV-UHFFFAOYSA-N
MW452.00 g/mol
LogP5.01
Rot. Bonds9

About [1-[[4-[3-[6-(4-chlorophenyl)pyridazin-3-yl]propoxy]phenyl]methyl]piperidin-4-yl]methanol

[1-[[4-[3-[6-(4-chlorophenyl)pyridazin-3-yl]propoxy]phenyl]methyl]piperidin-4-yl]methanol (PubChem CID 122184699) has the molecular formula C26H30ClN3O2 and a molecular weight of 452.00 g/mol. Its IUPAC name is [1-[[4-[3-[6-(4-chlorophenyl)pyridazin-3-yl]propoxy]phenyl]methyl]piperidin-4-yl]methanol.

Molecular Properties

Compound Name[1-[[4-[3-[6-(4-chlorophenyl)pyridazin-3-yl]propoxy]phenyl]methyl]piperidin-4-yl]methanol
PubChem CID122184699
Molecular FormulaC26H30ClN3O2
Molecular Weight452.00 g/mol
Exact Mass451.20
IUPAC Name[1-[[4-[3-[6-(4-chlorophenyl)pyridazin-3-yl]propoxy]phenyl]methyl]piperidin-4-yl]methanol
SMILESOCC1CCN(Cc2ccc(OCCCc3ccc(-c4ccc(Cl)cc4)nn3)cc2)CC1
InChIInChI=1S/C26H30ClN3O2/c27-23-7-5-22(6-8-23)26-12-9-24(28-29-26)2-1-17-32-25-10-3-20(4-11-25)18-30-15-13-21(19-31)14-16-30/h3-12,21,31H,1-2,13-19H2
InChIKeyMQOANKATOVPZEV-UHFFFAOYSA-N
XLogP5.01
TPSA58.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.00
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-[[4-[3-[6-(4-chlorophenyl)pyridazin-3-yl]propoxy]phenyl]methyl]piperidin-4-yl]methanol?
The IUPAC name of [1-[[4-[3-[6-(4-chlorophenyl)pyridazin-3-yl]propoxy]phenyl]methyl]piperidin-4-yl]methanol (CID 122184699) is [1-[[4-[3-[6-(4-chlorophenyl)pyridazin-3-yl]propoxy]phenyl]methyl]piperidin-4-yl]methanol.
What is the SMILES notation for [1-[[4-[3-[6-(4-chlorophenyl)pyridazin-3-yl]propoxy]phenyl]methyl]piperidin-4-yl]methanol?
The canonical SMILES for [1-[[4-[3-[6-(4-chlorophenyl)pyridazin-3-yl]propoxy]phenyl]methyl]piperidin-4-yl]methanol is OCC1CCN(Cc2ccc(OCCCc3ccc(-c4ccc(Cl)cc4)nn3)cc2)CC1.
What is the InChIKey of [1-[[4-[3-[6-(4-chlorophenyl)pyridazin-3-yl]propoxy]phenyl]methyl]piperidin-4-yl]methanol?
The InChIKey is MQOANKATOVPZEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClN3O2/c27-23-7-5-22(6-8-23)26-12-9-24(28-29-26)2-1-17-32-25-10-3-20(4-11-25)18-30-15-13-21(19-31)14-16-30/h3-12,21,31H,1-2,13-19H2.
What are the key properties of [1-[[4-[3-[6-(4-chlorophenyl)pyridazin-3-yl]propoxy]phenyl]methyl]piperidin-4-yl]methanol?
[1-[[4-[3-[6-(4-chlorophenyl)pyridazin-3-yl]propoxy]phenyl]methyl]piperidin-4-yl]methanol has a molecular weight of 452.00 g/mol, XLogP of 5.01, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[4-[3-[6-(4-chlorophenyl)pyridazin-3-yl]propoxy]phenyl]methyl]piperidin-4-yl]methanol is sourced from PubChem (CID 122184699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).