3-[4-[2-(pyridin-3-ylmethoxy)ethyl]piperidin-1-yl]-5-[[(2S)-pyrrolidin-2-yl]methoxy]pyridine

C23H32N4O2 — CID 59371754

IUPAC3-[4-[2-(pyridin-3-ylmethoxy)ethyl]piperidin-1-yl]-5-[[(2S)-pyrrolidin-2-yl]methoxy]pyridine
SMILESc1cncc(COCCC2CCN(c3cncc(OC[C@@H]4CCCN4)c3)CC2)c1
InChIInChI=1S/C23H32N4O2/c1-3-20(14-24-8-1)17-28-12-7-19-5-10-27(11-6-19)22-13-23(16-25-15-22)29-18-21-4-2-9-26-21/h1,3,8,13-16,19,21,26H,2,4-7,9-12,17-18H2/t21-/m0/s1
InChIKeyQDNXTRZEPGSZBT-NRFANRHFSA-N
MW396.54 g/mol
LogP3.43
Rot. Bonds9

About 3-[4-[2-(pyridin-3-ylmethoxy)ethyl]piperidin-1-yl]-5-[[(2S)-pyrrolidin-2-yl]methoxy]pyridine

3-[4-[2-(pyridin-3-ylmethoxy)ethyl]piperidin-1-yl]-5-[[(2S)-pyrrolidin-2-yl]methoxy]pyridine (PubChem CID 59371754) has the molecular formula C23H32N4O2 and a molecular weight of 396.54 g/mol. Its IUPAC name is 3-[4-[2-(pyridin-3-ylmethoxy)ethyl]piperidin-1-yl]-5-[[(2S)-pyrrolidin-2-yl]methoxy]pyridine.

Molecular Properties

Compound Name3-[4-[2-(pyridin-3-ylmethoxy)ethyl]piperidin-1-yl]-5-[[(2S)-pyrrolidin-2-yl]methoxy]pyridine
PubChem CID59371754
Molecular FormulaC23H32N4O2
Molecular Weight396.54 g/mol
Exact Mass396.25
IUPAC Name3-[4-[2-(pyridin-3-ylmethoxy)ethyl]piperidin-1-yl]-5-[[(2S)-pyrrolidin-2-yl]methoxy]pyridine
SMILESc1cncc(COCCC2CCN(c3cncc(OC[C@@H]4CCCN4)c3)CC2)c1
InChIInChI=1S/C23H32N4O2/c1-3-20(14-24-8-1)17-28-12-7-19-5-10-27(11-6-19)22-13-23(16-25-15-22)29-18-21-4-2-9-26-21/h1,3,8,13-16,19,21,26H,2,4-7,9-12,17-18H2/t21-/m0/s1
InChIKeyQDNXTRZEPGSZBT-NRFANRHFSA-N
XLogP3.43
TPSA59.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.54
LogP ≤ 53.43
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 3-[4-[2-(pyridin-3-ylmethoxy)ethyl]piperidin-1-yl]-5-[[(2S)-pyrrolidin-2-yl]methoxy]pyridine?
The IUPAC name of 3-[4-[2-(pyridin-3-ylmethoxy)ethyl]piperidin-1-yl]-5-[[(2S)-pyrrolidin-2-yl]methoxy]pyridine (CID 59371754) is 3-[4-[2-(pyridin-3-ylmethoxy)ethyl]piperidin-1-yl]-5-[[(2S)-pyrrolidin-2-yl]methoxy]pyridine.
What is the SMILES notation for 3-[4-[2-(pyridin-3-ylmethoxy)ethyl]piperidin-1-yl]-5-[[(2S)-pyrrolidin-2-yl]methoxy]pyridine?
The canonical SMILES for 3-[4-[2-(pyridin-3-ylmethoxy)ethyl]piperidin-1-yl]-5-[[(2S)-pyrrolidin-2-yl]methoxy]pyridine is c1cncc(COCCC2CCN(c3cncc(OC[C@@H]4CCCN4)c3)CC2)c1.
What is the InChIKey of 3-[4-[2-(pyridin-3-ylmethoxy)ethyl]piperidin-1-yl]-5-[[(2S)-pyrrolidin-2-yl]methoxy]pyridine?
The InChIKey is QDNXTRZEPGSZBT-NRFANRHFSA-N. The full InChI is InChI=1S/C23H32N4O2/c1-3-20(14-24-8-1)17-28-12-7-19-5-10-27(11-6-19)22-13-23(16-25-15-22)29-18-21-4-2-9-26-21/h1,3,8,13-16,19,21,26H,2,4-7,9-12,17-18H2/t21-/m0/s1.
What are the key properties of 3-[4-[2-(pyridin-3-ylmethoxy)ethyl]piperidin-1-yl]-5-[[(2S)-pyrrolidin-2-yl]methoxy]pyridine?
3-[4-[2-(pyridin-3-ylmethoxy)ethyl]piperidin-1-yl]-5-[[(2S)-pyrrolidin-2-yl]methoxy]pyridine has a molecular weight of 396.54 g/mol, XLogP of 3.43, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(pyridin-3-ylmethoxy)ethyl]piperidin-1-yl]-5-[[(2S)-pyrrolidin-2-yl]methoxy]pyridine is sourced from PubChem (CID 59371754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).