[1-[(2-hydroxynaphthalen-1-yl)-pyridin-4-ylmethyl]piperidin-4-yl] acetate

C23H24N2O3 — CID 56658707

IUPAC[1-[(2-hydroxynaphthalen-1-yl)-pyridin-4-ylmethyl]piperidin-4-yl] acetate
SMILESCC(=O)OC1CCN(C(c2ccncc2)c2c(O)ccc3ccccc23)CC1
InChIInChI=1S/C23H24N2O3/c1-16(26)28-19-10-14-25(15-11-19)23(18-8-12-24-13-9-18)22-20-5-3-2-4-17(20)6-7-21(22)27/h2-9,12-13,19,23,27H,10-11,14-15H2,1H3
InChIKeyIUNJNJLAQZONJW-UHFFFAOYSA-N
MW376.46 g/mol
LogP4.06
Rot. Bonds4

About [1-[(2-hydroxynaphthalen-1-yl)-pyridin-4-ylmethyl]piperidin-4-yl] acetate

[1-[(2-hydroxynaphthalen-1-yl)-pyridin-4-ylmethyl]piperidin-4-yl] acetate (PubChem CID 56658707) has the molecular formula C23H24N2O3 and a molecular weight of 376.46 g/mol. Its IUPAC name is [1-[(2-hydroxynaphthalen-1-yl)-pyridin-4-ylmethyl]piperidin-4-yl] acetate.

Molecular Properties

Compound Name[1-[(2-hydroxynaphthalen-1-yl)-pyridin-4-ylmethyl]piperidin-4-yl] acetate
PubChem CID56658707
Molecular FormulaC23H24N2O3
Molecular Weight376.46 g/mol
Exact Mass376.18
IUPAC Name[1-[(2-hydroxynaphthalen-1-yl)-pyridin-4-ylmethyl]piperidin-4-yl] acetate
SMILESCC(=O)OC1CCN(C(c2ccncc2)c2c(O)ccc3ccccc23)CC1
InChIInChI=1S/C23H24N2O3/c1-16(26)28-19-10-14-25(15-11-19)23(18-8-12-24-13-9-18)22-20-5-3-2-4-17(20)6-7-21(22)27/h2-9,12-13,19,23,27H,10-11,14-15H2,1H3
InChIKeyIUNJNJLAQZONJW-UHFFFAOYSA-N
XLogP4.06
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-[(2-hydroxynaphthalen-1-yl)-pyridin-4-ylmethyl]piperidin-4-yl] acetate?
The IUPAC name of [1-[(2-hydroxynaphthalen-1-yl)-pyridin-4-ylmethyl]piperidin-4-yl] acetate (CID 56658707) is [1-[(2-hydroxynaphthalen-1-yl)-pyridin-4-ylmethyl]piperidin-4-yl] acetate.
What is the SMILES notation for [1-[(2-hydroxynaphthalen-1-yl)-pyridin-4-ylmethyl]piperidin-4-yl] acetate?
The canonical SMILES for [1-[(2-hydroxynaphthalen-1-yl)-pyridin-4-ylmethyl]piperidin-4-yl] acetate is CC(=O)OC1CCN(C(c2ccncc2)c2c(O)ccc3ccccc23)CC1.
What is the InChIKey of [1-[(2-hydroxynaphthalen-1-yl)-pyridin-4-ylmethyl]piperidin-4-yl] acetate?
The InChIKey is IUNJNJLAQZONJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O3/c1-16(26)28-19-10-14-25(15-11-19)23(18-8-12-24-13-9-18)22-20-5-3-2-4-17(20)6-7-21(22)27/h2-9,12-13,19,23,27H,10-11,14-15H2,1H3.
What are the key properties of [1-[(2-hydroxynaphthalen-1-yl)-pyridin-4-ylmethyl]piperidin-4-yl] acetate?
[1-[(2-hydroxynaphthalen-1-yl)-pyridin-4-ylmethyl]piperidin-4-yl] acetate has a molecular weight of 376.46 g/mol, XLogP of 4.06, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2-hydroxynaphthalen-1-yl)-pyridin-4-ylmethyl]piperidin-4-yl] acetate is sourced from PubChem (CID 56658707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).