[7-(2-phenylethyl)-5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl]phosphonic acid;hydrochloride

C16H20ClN2O3P — CID 164562974

IUPAC[7-(2-phenylethyl)-5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl]phosphonic acid;hydrochloride
SMILESCl.O=P(O)(O)c1ccc2c(n1)CC(CCc1ccccc1)NC2
InChIInChI=1S/C16H19N2O3P.ClH/c19-22(20,21)16-9-7-13-11-17-14(10-15(13)18-16)8-6-12-4-2-1-3-5-12;/h1-5,7,9,14,17H,6,8,10-11H2,(H2,19,20,21);1H
InChIKeyYKUFVSUUFVXBND-UHFFFAOYSA-N
MW354.77 g/mol
LogP1.95
Rot. Bonds4

About [7-(2-phenylethyl)-5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl]phosphonic acid;hydrochloride

[7-(2-phenylethyl)-5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl]phosphonic acid;hydrochloride (PubChem CID 164562974) has the molecular formula C16H20ClN2O3P and a molecular weight of 354.77 g/mol. Its IUPAC name is [7-(2-phenylethyl)-5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl]phosphonic acid;hydrochloride.

Molecular Properties

Compound Name[7-(2-phenylethyl)-5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl]phosphonic acid;hydrochloride
PubChem CID164562974
Molecular FormulaC16H20ClN2O3P
Molecular Weight354.77 g/mol
Exact Mass354.09
IUPAC Name[7-(2-phenylethyl)-5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl]phosphonic acid;hydrochloride
SMILESCl.O=P(O)(O)c1ccc2c(n1)CC(CCc1ccccc1)NC2
InChIInChI=1S/C16H19N2O3P.ClH/c19-22(20,21)16-9-7-13-11-17-14(10-15(13)18-16)8-6-12-4-2-1-3-5-12;/h1-5,7,9,14,17H,6,8,10-11H2,(H2,19,20,21);1H
InChIKeyYKUFVSUUFVXBND-UHFFFAOYSA-N
XLogP1.95
TPSA82.45 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.77
LogP ≤ 51.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [7-(2-phenylethyl)-5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl]phosphonic acid;hydrochloride?
The IUPAC name of [7-(2-phenylethyl)-5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl]phosphonic acid;hydrochloride (CID 164562974) is [7-(2-phenylethyl)-5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl]phosphonic acid;hydrochloride.
What is the SMILES notation for [7-(2-phenylethyl)-5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl]phosphonic acid;hydrochloride?
The canonical SMILES for [7-(2-phenylethyl)-5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl]phosphonic acid;hydrochloride is Cl.O=P(O)(O)c1ccc2c(n1)CC(CCc1ccccc1)NC2.
What is the InChIKey of [7-(2-phenylethyl)-5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl]phosphonic acid;hydrochloride?
The InChIKey is YKUFVSUUFVXBND-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N2O3P.ClH/c19-22(20,21)16-9-7-13-11-17-14(10-15(13)18-16)8-6-12-4-2-1-3-5-12;/h1-5,7,9,14,17H,6,8,10-11H2,(H2,19,20,21);1H.
What are the key properties of [7-(2-phenylethyl)-5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl]phosphonic acid;hydrochloride?
[7-(2-phenylethyl)-5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl]phosphonic acid;hydrochloride has a molecular weight of 354.77 g/mol, XLogP of 1.95, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(2-phenylethyl)-5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl]phosphonic acid;hydrochloride is sourced from PubChem (CID 164562974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).