2-[6-(methylamino)-5-[(3S)-3-phenoxypiperidin-1-yl]pyridazin-3-yl]phenol

C22H24N4O2 — CID 162669743

IUPAC2-[6-(methylamino)-5-[(3S)-3-phenoxypiperidin-1-yl]pyridazin-3-yl]phenol
SMILESCNc1nnc(-c2ccccc2O)cc1N1CCC[C@H](Oc2ccccc2)C1
InChIInChI=1S/C22H24N4O2/c1-23-22-20(14-19(24-25-22)18-11-5-6-12-21(18)27)26-13-7-10-17(15-26)28-16-8-3-2-4-9-16/h2-6,8-9,11-12,14,17,27H,7,10,13,15H2,1H3,(H,23,25)/t17-/m0/s1
InChIKeyXCDOKIROMHIQKP-KRWDZBQOSA-N
MW376.46 g/mol
LogP3.94
Rot. Bonds5

About 2-[6-(methylamino)-5-[(3S)-3-phenoxypiperidin-1-yl]pyridazin-3-yl]phenol

2-[6-(methylamino)-5-[(3S)-3-phenoxypiperidin-1-yl]pyridazin-3-yl]phenol (PubChem CID 162669743) has the molecular formula C22H24N4O2 and a molecular weight of 376.46 g/mol. Its IUPAC name is 2-[6-(methylamino)-5-[(3S)-3-phenoxypiperidin-1-yl]pyridazin-3-yl]phenol.

Molecular Properties

Compound Name2-[6-(methylamino)-5-[(3S)-3-phenoxypiperidin-1-yl]pyridazin-3-yl]phenol
PubChem CID162669743
Molecular FormulaC22H24N4O2
Molecular Weight376.46 g/mol
Exact Mass376.19
IUPAC Name2-[6-(methylamino)-5-[(3S)-3-phenoxypiperidin-1-yl]pyridazin-3-yl]phenol
SMILESCNc1nnc(-c2ccccc2O)cc1N1CCC[C@H](Oc2ccccc2)C1
InChIInChI=1S/C22H24N4O2/c1-23-22-20(14-19(24-25-22)18-11-5-6-12-21(18)27)26-13-7-10-17(15-26)28-16-8-3-2-4-9-16/h2-6,8-9,11-12,14,17,27H,7,10,13,15H2,1H3,(H,23,25)/t17-/m0/s1
InChIKeyXCDOKIROMHIQKP-KRWDZBQOSA-N
XLogP3.94
TPSA70.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(methylamino)-5-[(3S)-3-phenoxypiperidin-1-yl]pyridazin-3-yl]phenol?
The IUPAC name of 2-[6-(methylamino)-5-[(3S)-3-phenoxypiperidin-1-yl]pyridazin-3-yl]phenol (CID 162669743) is 2-[6-(methylamino)-5-[(3S)-3-phenoxypiperidin-1-yl]pyridazin-3-yl]phenol.
What is the SMILES notation for 2-[6-(methylamino)-5-[(3S)-3-phenoxypiperidin-1-yl]pyridazin-3-yl]phenol?
The canonical SMILES for 2-[6-(methylamino)-5-[(3S)-3-phenoxypiperidin-1-yl]pyridazin-3-yl]phenol is CNc1nnc(-c2ccccc2O)cc1N1CCC[C@H](Oc2ccccc2)C1.
What is the InChIKey of 2-[6-(methylamino)-5-[(3S)-3-phenoxypiperidin-1-yl]pyridazin-3-yl]phenol?
The InChIKey is XCDOKIROMHIQKP-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H24N4O2/c1-23-22-20(14-19(24-25-22)18-11-5-6-12-21(18)27)26-13-7-10-17(15-26)28-16-8-3-2-4-9-16/h2-6,8-9,11-12,14,17,27H,7,10,13,15H2,1H3,(H,23,25)/t17-/m0/s1.
What are the key properties of 2-[6-(methylamino)-5-[(3S)-3-phenoxypiperidin-1-yl]pyridazin-3-yl]phenol?
2-[6-(methylamino)-5-[(3S)-3-phenoxypiperidin-1-yl]pyridazin-3-yl]phenol has a molecular weight of 376.46 g/mol, XLogP of 3.94, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(methylamino)-5-[(3S)-3-phenoxypiperidin-1-yl]pyridazin-3-yl]phenol is sourced from PubChem (CID 162669743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).