[(3S)-1-[6-(1-methylimidazol-2-yl)pyridazin-3-yl]-3-(2-phenoxyethyl)piperidin-3-yl]methanol

C22H27N5O2 — CID 95221850

IUPAC[(3S)-1-[6-(1-methylimidazol-2-yl)pyridazin-3-yl]-3-(2-phenoxyethyl)piperidin-3-yl]methanol
SMILESCn1ccnc1-c1ccc(N2CCC[C@](CO)(CCOc3ccccc3)C2)nn1
InChIInChI=1S/C22H27N5O2/c1-26-14-12-23-21(26)19-8-9-20(25-24-19)27-13-5-10-22(16-27,17-28)11-15-29-18-6-3-2-4-7-18/h2-4,6-9,12,14,28H,5,10-11,13,15-17H2,1H3/t22-/m0/s1
InChIKeyPTWBVGATQPUCCA-QFIPXVFZSA-N
MW393.49 g/mol
LogP2.93
Rot. Bonds7

About [(3S)-1-[6-(1-methylimidazol-2-yl)pyridazin-3-yl]-3-(2-phenoxyethyl)piperidin-3-yl]methanol

[(3S)-1-[6-(1-methylimidazol-2-yl)pyridazin-3-yl]-3-(2-phenoxyethyl)piperidin-3-yl]methanol (PubChem CID 95221850) has the molecular formula C22H27N5O2 and a molecular weight of 393.49 g/mol. Its IUPAC name is [(3S)-1-[6-(1-methylimidazol-2-yl)pyridazin-3-yl]-3-(2-phenoxyethyl)piperidin-3-yl]methanol.

Molecular Properties

Compound Name[(3S)-1-[6-(1-methylimidazol-2-yl)pyridazin-3-yl]-3-(2-phenoxyethyl)piperidin-3-yl]methanol
PubChem CID95221850
Molecular FormulaC22H27N5O2
Molecular Weight393.49 g/mol
Exact Mass393.22
IUPAC Name[(3S)-1-[6-(1-methylimidazol-2-yl)pyridazin-3-yl]-3-(2-phenoxyethyl)piperidin-3-yl]methanol
SMILESCn1ccnc1-c1ccc(N2CCC[C@](CO)(CCOc3ccccc3)C2)nn1
InChIInChI=1S/C22H27N5O2/c1-26-14-12-23-21(26)19-8-9-20(25-24-19)27-13-5-10-22(16-27,17-28)11-15-29-18-6-3-2-4-7-18/h2-4,6-9,12,14,28H,5,10-11,13,15-17H2,1H3/t22-/m0/s1
InChIKeyPTWBVGATQPUCCA-QFIPXVFZSA-N
XLogP2.93
TPSA76.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(3S)-1-[6-(1-methylimidazol-2-yl)pyridazin-3-yl]-3-(2-phenoxyethyl)piperidin-3-yl]methanol?
The IUPAC name of [(3S)-1-[6-(1-methylimidazol-2-yl)pyridazin-3-yl]-3-(2-phenoxyethyl)piperidin-3-yl]methanol (CID 95221850) is [(3S)-1-[6-(1-methylimidazol-2-yl)pyridazin-3-yl]-3-(2-phenoxyethyl)piperidin-3-yl]methanol.
What is the SMILES notation for [(3S)-1-[6-(1-methylimidazol-2-yl)pyridazin-3-yl]-3-(2-phenoxyethyl)piperidin-3-yl]methanol?
The canonical SMILES for [(3S)-1-[6-(1-methylimidazol-2-yl)pyridazin-3-yl]-3-(2-phenoxyethyl)piperidin-3-yl]methanol is Cn1ccnc1-c1ccc(N2CCC[C@](CO)(CCOc3ccccc3)C2)nn1.
What is the InChIKey of [(3S)-1-[6-(1-methylimidazol-2-yl)pyridazin-3-yl]-3-(2-phenoxyethyl)piperidin-3-yl]methanol?
The InChIKey is PTWBVGATQPUCCA-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H27N5O2/c1-26-14-12-23-21(26)19-8-9-20(25-24-19)27-13-5-10-22(16-27,17-28)11-15-29-18-6-3-2-4-7-18/h2-4,6-9,12,14,28H,5,10-11,13,15-17H2,1H3/t22-/m0/s1.
What are the key properties of [(3S)-1-[6-(1-methylimidazol-2-yl)pyridazin-3-yl]-3-(2-phenoxyethyl)piperidin-3-yl]methanol?
[(3S)-1-[6-(1-methylimidazol-2-yl)pyridazin-3-yl]-3-(2-phenoxyethyl)piperidin-3-yl]methanol has a molecular weight of 393.49 g/mol, XLogP of 2.93, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-[6-(1-methylimidazol-2-yl)pyridazin-3-yl]-3-(2-phenoxyethyl)piperidin-3-yl]methanol is sourced from PubChem (CID 95221850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).