[(1R)-1-(7-chloro-1-piperidin-1-yl-2,6-naphthyridin-3-yl)ethyl] benzoate

C22H22ClN3O2 — CID 170188116

IUPAC[(1R)-1-(7-chloro-1-piperidin-1-yl-2,6-naphthyridin-3-yl)ethyl] benzoate
SMILESC[C@@H](OC(=O)c1ccccc1)c1cc2cnc(Cl)cc2c(N2CCCCC2)n1
InChIInChI=1S/C22H22ClN3O2/c1-15(28-22(27)16-8-4-2-5-9-16)19-12-17-14-24-20(23)13-18(17)21(25-19)26-10-6-3-7-11-26/h2,4-5,8-9,12-15H,3,6-7,10-11H2,1H3/t15-/m1/s1
InChIKeyIIJUVDDYJUNZRS-OAHLLOKOSA-N
MW395.89 g/mol
LogP5.19
Rot. Bonds4

About [(1R)-1-(7-chloro-1-piperidin-1-yl-2,6-naphthyridin-3-yl)ethyl] benzoate

[(1R)-1-(7-chloro-1-piperidin-1-yl-2,6-naphthyridin-3-yl)ethyl] benzoate (PubChem CID 170188116) has the molecular formula C22H22ClN3O2 and a molecular weight of 395.89 g/mol. Its IUPAC name is [(1R)-1-(7-chloro-1-piperidin-1-yl-2,6-naphthyridin-3-yl)ethyl] benzoate.

Molecular Properties

Compound Name[(1R)-1-(7-chloro-1-piperidin-1-yl-2,6-naphthyridin-3-yl)ethyl] benzoate
PubChem CID170188116
Molecular FormulaC22H22ClN3O2
Molecular Weight395.89 g/mol
Exact Mass395.14
IUPAC Name[(1R)-1-(7-chloro-1-piperidin-1-yl-2,6-naphthyridin-3-yl)ethyl] benzoate
SMILESC[C@@H](OC(=O)c1ccccc1)c1cc2cnc(Cl)cc2c(N2CCCCC2)n1
InChIInChI=1S/C22H22ClN3O2/c1-15(28-22(27)16-8-4-2-5-9-16)19-12-17-14-24-20(23)13-18(17)21(25-19)26-10-6-3-7-11-26/h2,4-5,8-9,12-15H,3,6-7,10-11H2,1H3/t15-/m1/s1
InChIKeyIIJUVDDYJUNZRS-OAHLLOKOSA-N
XLogP5.19
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.89
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(7-chloro-1-piperidin-1-yl-2,6-naphthyridin-3-yl)ethyl] benzoate?
The IUPAC name of [(1R)-1-(7-chloro-1-piperidin-1-yl-2,6-naphthyridin-3-yl)ethyl] benzoate (CID 170188116) is [(1R)-1-(7-chloro-1-piperidin-1-yl-2,6-naphthyridin-3-yl)ethyl] benzoate.
What is the SMILES notation for [(1R)-1-(7-chloro-1-piperidin-1-yl-2,6-naphthyridin-3-yl)ethyl] benzoate?
The canonical SMILES for [(1R)-1-(7-chloro-1-piperidin-1-yl-2,6-naphthyridin-3-yl)ethyl] benzoate is C[C@@H](OC(=O)c1ccccc1)c1cc2cnc(Cl)cc2c(N2CCCCC2)n1.
What is the InChIKey of [(1R)-1-(7-chloro-1-piperidin-1-yl-2,6-naphthyridin-3-yl)ethyl] benzoate?
The InChIKey is IIJUVDDYJUNZRS-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H22ClN3O2/c1-15(28-22(27)16-8-4-2-5-9-16)19-12-17-14-24-20(23)13-18(17)21(25-19)26-10-6-3-7-11-26/h2,4-5,8-9,12-15H,3,6-7,10-11H2,1H3/t15-/m1/s1.
What are the key properties of [(1R)-1-(7-chloro-1-piperidin-1-yl-2,6-naphthyridin-3-yl)ethyl] benzoate?
[(1R)-1-(7-chloro-1-piperidin-1-yl-2,6-naphthyridin-3-yl)ethyl] benzoate has a molecular weight of 395.89 g/mol, XLogP of 5.19, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(7-chloro-1-piperidin-1-yl-2,6-naphthyridin-3-yl)ethyl] benzoate is sourced from PubChem (CID 170188116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).