(3R)-1-[[4-[3-(6-phenoxypyridazin-3-yl)propoxy]phenyl]methyl]piperidin-3-ol

C25H29N3O3 — CID 122184700

IUPAC(3R)-1-[[4-[3-(6-phenoxypyridazin-3-yl)propoxy]phenyl]methyl]piperidin-3-ol
SMILESO[C@@H]1CCCN(Cc2ccc(OCCCc3ccc(Oc4ccccc4)nn3)cc2)C1
InChIInChI=1S/C25H29N3O3/c29-22-7-4-16-28(19-22)18-20-10-13-23(14-11-20)30-17-5-6-21-12-15-25(27-26-21)31-24-8-2-1-3-9-24/h1-3,8-15,22,29H,4-7,16-19H2/t22-/m1/s1
InChIKeyZAJWCDMUELNBFR-JOCHJYFZSA-N
MW419.53 g/mol
LogP4.24
Rot. Bonds9

About (3R)-1-[[4-[3-(6-phenoxypyridazin-3-yl)propoxy]phenyl]methyl]piperidin-3-ol

(3R)-1-[[4-[3-(6-phenoxypyridazin-3-yl)propoxy]phenyl]methyl]piperidin-3-ol (PubChem CID 122184700) has the molecular formula C25H29N3O3 and a molecular weight of 419.53 g/mol. Its IUPAC name is (3R)-1-[[4-[3-(6-phenoxypyridazin-3-yl)propoxy]phenyl]methyl]piperidin-3-ol.

Molecular Properties

Compound Name(3R)-1-[[4-[3-(6-phenoxypyridazin-3-yl)propoxy]phenyl]methyl]piperidin-3-ol
PubChem CID122184700
Molecular FormulaC25H29N3O3
Molecular Weight419.53 g/mol
Exact Mass419.22
IUPAC Name(3R)-1-[[4-[3-(6-phenoxypyridazin-3-yl)propoxy]phenyl]methyl]piperidin-3-ol
SMILESO[C@@H]1CCCN(Cc2ccc(OCCCc3ccc(Oc4ccccc4)nn3)cc2)C1
InChIInChI=1S/C25H29N3O3/c29-22-7-4-16-28(19-22)18-20-10-13-23(14-11-20)30-17-5-6-21-12-15-25(27-26-21)31-24-8-2-1-3-9-24/h1-3,8-15,22,29H,4-7,16-19H2/t22-/m1/s1
InChIKeyZAJWCDMUELNBFR-JOCHJYFZSA-N
XLogP4.24
TPSA67.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 (3R)-1-[[4-[3-(6-phenoxypyridazin-3-yl)propoxy]phenyl]methyl]piperidin-3-ol?
The IUPAC name of (3R)-1-[[4-[3-(6-phenoxypyridazin-3-yl)propoxy]phenyl]methyl]piperidin-3-ol (CID 122184700) is (3R)-1-[[4-[3-(6-phenoxypyridazin-3-yl)propoxy]phenyl]methyl]piperidin-3-ol.
What is the SMILES notation for (3R)-1-[[4-[3-(6-phenoxypyridazin-3-yl)propoxy]phenyl]methyl]piperidin-3-ol?
The canonical SMILES for (3R)-1-[[4-[3-(6-phenoxypyridazin-3-yl)propoxy]phenyl]methyl]piperidin-3-ol is O[C@@H]1CCCN(Cc2ccc(OCCCc3ccc(Oc4ccccc4)nn3)cc2)C1.
What is the InChIKey of (3R)-1-[[4-[3-(6-phenoxypyridazin-3-yl)propoxy]phenyl]methyl]piperidin-3-ol?
The InChIKey is ZAJWCDMUELNBFR-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H29N3O3/c29-22-7-4-16-28(19-22)18-20-10-13-23(14-11-20)30-17-5-6-21-12-15-25(27-26-21)31-24-8-2-1-3-9-24/h1-3,8-15,22,29H,4-7,16-19H2/t22-/m1/s1.
What are the key properties of (3R)-1-[[4-[3-(6-phenoxypyridazin-3-yl)propoxy]phenyl]methyl]piperidin-3-ol?
(3R)-1-[[4-[3-(6-phenoxypyridazin-3-yl)propoxy]phenyl]methyl]piperidin-3-ol has a molecular weight of 419.53 g/mol, XLogP of 4.24, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[[4-[3-(6-phenoxypyridazin-3-yl)propoxy]phenyl]methyl]piperidin-3-ol is sourced from PubChem (CID 122184700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).