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

C12H20ClN2O3P — CID 164562982

IUPAC[7-(2-methylpropyl)-5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl]phosphonic acid;hydrochloride
SMILESCC(C)CC1Cc2nc(P(=O)(O)O)ccc2CN1.Cl
InChIInChI=1S/C12H19N2O3P.ClH/c1-8(2)5-10-6-11-9(7-13-10)3-4-12(14-11)18(15,16)17;/h3-4,8,10,13H,5-7H2,1-2H3,(H2,15,16,17);1H
InChIKeySMDTWRUJBKEVAB-UHFFFAOYSA-N
MW306.73 g/mol
LogP1.37
Rot. Bonds3

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

[7-(2-methylpropyl)-5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl]phosphonic acid;hydrochloride (PubChem CID 164562982) has the molecular formula C12H20ClN2O3P and a molecular weight of 306.73 g/mol. Its IUPAC name is [7-(2-methylpropyl)-5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl]phosphonic acid;hydrochloride.

Molecular Properties

Compound Name[7-(2-methylpropyl)-5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl]phosphonic acid;hydrochloride
PubChem CID164562982
Molecular FormulaC12H20ClN2O3P
Molecular Weight306.73 g/mol
Exact Mass306.09
IUPAC Name[7-(2-methylpropyl)-5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl]phosphonic acid;hydrochloride
SMILESCC(C)CC1Cc2nc(P(=O)(O)O)ccc2CN1.Cl
InChIInChI=1S/C12H19N2O3P.ClH/c1-8(2)5-10-6-11-9(7-13-10)3-4-12(14-11)18(15,16)17;/h3-4,8,10,13H,5-7H2,1-2H3,(H2,15,16,17);1H
InChIKeySMDTWRUJBKEVAB-UHFFFAOYSA-N
XLogP1.37
TPSA82.45 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.73
LogP ≤ 51.37
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-methylpropyl)-5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl]phosphonic acid;hydrochloride?
The IUPAC name of [7-(2-methylpropyl)-5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl]phosphonic acid;hydrochloride (CID 164562982) is [7-(2-methylpropyl)-5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl]phosphonic acid;hydrochloride.
What is the SMILES notation for [7-(2-methylpropyl)-5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl]phosphonic acid;hydrochloride?
The canonical SMILES for [7-(2-methylpropyl)-5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl]phosphonic acid;hydrochloride is CC(C)CC1Cc2nc(P(=O)(O)O)ccc2CN1.Cl.
What is the InChIKey of [7-(2-methylpropyl)-5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl]phosphonic acid;hydrochloride?
The InChIKey is SMDTWRUJBKEVAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N2O3P.ClH/c1-8(2)5-10-6-11-9(7-13-10)3-4-12(14-11)18(15,16)17;/h3-4,8,10,13H,5-7H2,1-2H3,(H2,15,16,17);1H.
What are the key properties of [7-(2-methylpropyl)-5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl]phosphonic acid;hydrochloride?
[7-(2-methylpropyl)-5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl]phosphonic acid;hydrochloride has a molecular weight of 306.73 g/mol, XLogP of 1.37, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(2-methylpropyl)-5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl]phosphonic acid;hydrochloride is sourced from PubChem (CID 164562982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).