5-chloro-3-[[4-[[2-(cyclohexylmethoxy)phenoxy]methyl]piperidin-1-yl]methyl]-2-methoxypyridine

C26H35ClN2O3 — CID 22678355

IUPAC5-chloro-3-[[4-[[2-(cyclohexylmethoxy)phenoxy]methyl]piperidin-1-yl]methyl]-2-methoxypyridine
SMILESCOc1ncc(Cl)cc1CN1CCC(COc2ccccc2OCC2CCCCC2)CC1
InChIInChI=1S/C26H35ClN2O3/c1-30-26-22(15-23(27)16-28-26)17-29-13-11-21(12-14-29)19-32-25-10-6-5-9-24(25)31-18-20-7-3-2-4-8-20/h5-6,9-10,15-16,20-21H,2-4,7-8,11-14,17-19H2,1H3
InChIKeyOCKVSWHVGJBBNB-UHFFFAOYSA-N
MW459.03 g/mol
LogP5.99
Rot. Bonds9

About 5-chloro-3-[[4-[[2-(cyclohexylmethoxy)phenoxy]methyl]piperidin-1-yl]methyl]-2-methoxypyridine

5-chloro-3-[[4-[[2-(cyclohexylmethoxy)phenoxy]methyl]piperidin-1-yl]methyl]-2-methoxypyridine (PubChem CID 22678355) has the molecular formula C26H35ClN2O3 and a molecular weight of 459.03 g/mol. Its IUPAC name is 5-chloro-3-[[4-[[2-(cyclohexylmethoxy)phenoxy]methyl]piperidin-1-yl]methyl]-2-methoxypyridine.

Molecular Properties

Compound Name5-chloro-3-[[4-[[2-(cyclohexylmethoxy)phenoxy]methyl]piperidin-1-yl]methyl]-2-methoxypyridine
PubChem CID22678355
Molecular FormulaC26H35ClN2O3
Molecular Weight459.03 g/mol
Exact Mass458.23
IUPAC Name5-chloro-3-[[4-[[2-(cyclohexylmethoxy)phenoxy]methyl]piperidin-1-yl]methyl]-2-methoxypyridine
SMILESCOc1ncc(Cl)cc1CN1CCC(COc2ccccc2OCC2CCCCC2)CC1
InChIInChI=1S/C26H35ClN2O3/c1-30-26-22(15-23(27)16-28-26)17-29-13-11-21(12-14-29)19-32-25-10-6-5-9-24(25)31-18-20-7-3-2-4-8-20/h5-6,9-10,15-16,20-21H,2-4,7-8,11-14,17-19H2,1H3
InChIKeyOCKVSWHVGJBBNB-UHFFFAOYSA-N
XLogP5.99
TPSA43.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.03
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-[[4-[[2-(cyclohexylmethoxy)phenoxy]methyl]piperidin-1-yl]methyl]-2-methoxypyridine?
The IUPAC name of 5-chloro-3-[[4-[[2-(cyclohexylmethoxy)phenoxy]methyl]piperidin-1-yl]methyl]-2-methoxypyridine (CID 22678355) is 5-chloro-3-[[4-[[2-(cyclohexylmethoxy)phenoxy]methyl]piperidin-1-yl]methyl]-2-methoxypyridine.
What is the SMILES notation for 5-chloro-3-[[4-[[2-(cyclohexylmethoxy)phenoxy]methyl]piperidin-1-yl]methyl]-2-methoxypyridine?
The canonical SMILES for 5-chloro-3-[[4-[[2-(cyclohexylmethoxy)phenoxy]methyl]piperidin-1-yl]methyl]-2-methoxypyridine is COc1ncc(Cl)cc1CN1CCC(COc2ccccc2OCC2CCCCC2)CC1.
What is the InChIKey of 5-chloro-3-[[4-[[2-(cyclohexylmethoxy)phenoxy]methyl]piperidin-1-yl]methyl]-2-methoxypyridine?
The InChIKey is OCKVSWHVGJBBNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35ClN2O3/c1-30-26-22(15-23(27)16-28-26)17-29-13-11-21(12-14-29)19-32-25-10-6-5-9-24(25)31-18-20-7-3-2-4-8-20/h5-6,9-10,15-16,20-21H,2-4,7-8,11-14,17-19H2,1H3.
What are the key properties of 5-chloro-3-[[4-[[2-(cyclohexylmethoxy)phenoxy]methyl]piperidin-1-yl]methyl]-2-methoxypyridine?
5-chloro-3-[[4-[[2-(cyclohexylmethoxy)phenoxy]methyl]piperidin-1-yl]methyl]-2-methoxypyridine has a molecular weight of 459.03 g/mol, XLogP of 5.99, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-[[4-[[2-(cyclohexylmethoxy)phenoxy]methyl]piperidin-1-yl]methyl]-2-methoxypyridine is sourced from PubChem (CID 22678355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).