3-[4-[(3-chloro-4-pyridinyl)oxymethyl]piperidin-1-yl]pyridine-4-carbonitrile

C17H17ClN4O — CID 154829519

IUPAC3-[4-[(3-chloro-4-pyridinyl)oxymethyl]piperidin-1-yl]pyridine-4-carbonitrile
SMILESN#Cc1ccncc1N1CCC(COc2ccncc2Cl)CC1
InChIInChI=1S/C17H17ClN4O/c18-15-10-20-6-2-17(15)23-12-13-3-7-22(8-4-13)16-11-21-5-1-14(16)9-19/h1-2,5-6,10-11,13H,3-4,7-8,12H2
InChIKeyUSUHAPHXARVYMA-UHFFFAOYSA-N
MW328.80 g/mol
LogP3.30
Rot. Bonds4

About 3-[4-[(3-chloro-4-pyridinyl)oxymethyl]piperidin-1-yl]pyridine-4-carbonitrile

3-[4-[(3-chloro-4-pyridinyl)oxymethyl]piperidin-1-yl]pyridine-4-carbonitrile (PubChem CID 154829519) has the molecular formula C17H17ClN4O and a molecular weight of 328.80 g/mol. Its IUPAC name is 3-[4-[(3-chloro-4-pyridinyl)oxymethyl]piperidin-1-yl]pyridine-4-carbonitrile.

Molecular Properties

Compound Name3-[4-[(3-chloro-4-pyridinyl)oxymethyl]piperidin-1-yl]pyridine-4-carbonitrile
PubChem CID154829519
Molecular FormulaC17H17ClN4O
Molecular Weight328.80 g/mol
Exact Mass328.11
IUPAC Name3-[4-[(3-chloro-4-pyridinyl)oxymethyl]piperidin-1-yl]pyridine-4-carbonitrile
SMILESN#Cc1ccncc1N1CCC(COc2ccncc2Cl)CC1
InChIInChI=1S/C17H17ClN4O/c18-15-10-20-6-2-17(15)23-12-13-3-7-22(8-4-13)16-11-21-5-1-14(16)9-19/h1-2,5-6,10-11,13H,3-4,7-8,12H2
InChIKeyUSUHAPHXARVYMA-UHFFFAOYSA-N
XLogP3.30
TPSA62.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.80
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(3-chloro-4-pyridinyl)oxymethyl]piperidin-1-yl]pyridine-4-carbonitrile?
The IUPAC name of 3-[4-[(3-chloro-4-pyridinyl)oxymethyl]piperidin-1-yl]pyridine-4-carbonitrile (CID 154829519) is 3-[4-[(3-chloro-4-pyridinyl)oxymethyl]piperidin-1-yl]pyridine-4-carbonitrile.
What is the SMILES notation for 3-[4-[(3-chloro-4-pyridinyl)oxymethyl]piperidin-1-yl]pyridine-4-carbonitrile?
The canonical SMILES for 3-[4-[(3-chloro-4-pyridinyl)oxymethyl]piperidin-1-yl]pyridine-4-carbonitrile is N#Cc1ccncc1N1CCC(COc2ccncc2Cl)CC1.
What is the InChIKey of 3-[4-[(3-chloro-4-pyridinyl)oxymethyl]piperidin-1-yl]pyridine-4-carbonitrile?
The InChIKey is USUHAPHXARVYMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN4O/c18-15-10-20-6-2-17(15)23-12-13-3-7-22(8-4-13)16-11-21-5-1-14(16)9-19/h1-2,5-6,10-11,13H,3-4,7-8,12H2.
What are the key properties of 3-[4-[(3-chloro-4-pyridinyl)oxymethyl]piperidin-1-yl]pyridine-4-carbonitrile?
3-[4-[(3-chloro-4-pyridinyl)oxymethyl]piperidin-1-yl]pyridine-4-carbonitrile has a molecular weight of 328.80 g/mol, XLogP of 3.30, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(3-chloro-4-pyridinyl)oxymethyl]piperidin-1-yl]pyridine-4-carbonitrile is sourced from PubChem (CID 154829519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).