methyl 6-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]pyridazine-3-carboxylate

C18H21N3O3 — CID 71940111

IUPACmethyl 6-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]pyridazine-3-carboxylate
SMILESCOC(=O)c1ccc(N2CCC(C(O)c3ccccc3)CC2)nn1
InChIInChI=1S/C18H21N3O3/c1-24-18(23)15-7-8-16(20-19-15)21-11-9-14(10-12-21)17(22)13-5-3-2-4-6-13/h2-8,14,17,22H,9-12H2,1H3
InChIKeyXZKPOQZHRBAARF-UHFFFAOYSA-N
MW327.38 g/mol
LogP2.21
Rot. Bonds4

About methyl 6-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]pyridazine-3-carboxylate

methyl 6-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]pyridazine-3-carboxylate (PubChem CID 71940111) has the molecular formula C18H21N3O3 and a molecular weight of 327.38 g/mol. Its IUPAC name is methyl 6-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]pyridazine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]pyridazine-3-carboxylate
PubChem CID71940111
Molecular FormulaC18H21N3O3
Molecular Weight327.38 g/mol
Exact Mass327.16
IUPAC Namemethyl 6-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]pyridazine-3-carboxylate
SMILESCOC(=O)c1ccc(N2CCC(C(O)c3ccccc3)CC2)nn1
InChIInChI=1S/C18H21N3O3/c1-24-18(23)15-7-8-16(20-19-15)21-11-9-14(10-12-21)17(22)13-5-3-2-4-6-13/h2-8,14,17,22H,9-12H2,1H3
InChIKeyXZKPOQZHRBAARF-UHFFFAOYSA-N
XLogP2.21
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]pyridazine-3-carboxylate?
The IUPAC name of methyl 6-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]pyridazine-3-carboxylate (CID 71940111) is methyl 6-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]pyridazine-3-carboxylate.
What is the SMILES notation for methyl 6-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]pyridazine-3-carboxylate?
The canonical SMILES for methyl 6-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]pyridazine-3-carboxylate is COC(=O)c1ccc(N2CCC(C(O)c3ccccc3)CC2)nn1.
What is the InChIKey of methyl 6-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]pyridazine-3-carboxylate?
The InChIKey is XZKPOQZHRBAARF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3/c1-24-18(23)15-7-8-16(20-19-15)21-11-9-14(10-12-21)17(22)13-5-3-2-4-6-13/h2-8,14,17,22H,9-12H2,1H3.
What are the key properties of methyl 6-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]pyridazine-3-carboxylate?
methyl 6-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]pyridazine-3-carboxylate has a molecular weight of 327.38 g/mol, XLogP of 2.21, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]pyridazine-3-carboxylate is sourced from PubChem (CID 71940111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).