3-hydroxypropoxymethyl 5,6,7,8-tetrahydro-1,6-naphthyridine-2-carboxylate

C13H18N2O4 — CID 175591694

IUPAC3-hydroxypropoxymethyl 5,6,7,8-tetrahydro-1,6-naphthyridine-2-carboxylate
SMILESO=C(OCOCCCO)c1ccc2c(n1)CCNC2
InChIInChI=1S/C13H18N2O4/c16-6-1-7-18-9-19-13(17)12-3-2-10-8-14-5-4-11(10)15-12/h2-3,14,16H,1,4-9H2
InChIKeyZHVFEXSKRJFQMG-UHFFFAOYSA-N
MW266.30 g/mol
LogP0.24
Rot. Bonds6

About 3-hydroxypropoxymethyl 5,6,7,8-tetrahydro-1,6-naphthyridine-2-carboxylate

3-hydroxypropoxymethyl 5,6,7,8-tetrahydro-1,6-naphthyridine-2-carboxylate (PubChem CID 175591694) has the molecular formula C13H18N2O4 and a molecular weight of 266.30 g/mol. Its IUPAC name is 3-hydroxypropoxymethyl 5,6,7,8-tetrahydro-1,6-naphthyridine-2-carboxylate.

Molecular Properties

Compound Name3-hydroxypropoxymethyl 5,6,7,8-tetrahydro-1,6-naphthyridine-2-carboxylate
PubChem CID175591694
Molecular FormulaC13H18N2O4
Molecular Weight266.30 g/mol
Exact Mass266.13
IUPAC Name3-hydroxypropoxymethyl 5,6,7,8-tetrahydro-1,6-naphthyridine-2-carboxylate
SMILESO=C(OCOCCCO)c1ccc2c(n1)CCNC2
InChIInChI=1S/C13H18N2O4/c16-6-1-7-18-9-19-13(17)12-3-2-10-8-14-5-4-11(10)15-12/h2-3,14,16H,1,4-9H2
InChIKeyZHVFEXSKRJFQMG-UHFFFAOYSA-N
XLogP0.24
TPSA80.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 50.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxypropoxymethyl 5,6,7,8-tetrahydro-1,6-naphthyridine-2-carboxylate?
The IUPAC name of 3-hydroxypropoxymethyl 5,6,7,8-tetrahydro-1,6-naphthyridine-2-carboxylate (CID 175591694) is 3-hydroxypropoxymethyl 5,6,7,8-tetrahydro-1,6-naphthyridine-2-carboxylate.
What is the SMILES notation for 3-hydroxypropoxymethyl 5,6,7,8-tetrahydro-1,6-naphthyridine-2-carboxylate?
The canonical SMILES for 3-hydroxypropoxymethyl 5,6,7,8-tetrahydro-1,6-naphthyridine-2-carboxylate is O=C(OCOCCCO)c1ccc2c(n1)CCNC2.
What is the InChIKey of 3-hydroxypropoxymethyl 5,6,7,8-tetrahydro-1,6-naphthyridine-2-carboxylate?
The InChIKey is ZHVFEXSKRJFQMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4/c16-6-1-7-18-9-19-13(17)12-3-2-10-8-14-5-4-11(10)15-12/h2-3,14,16H,1,4-9H2.
What are the key properties of 3-hydroxypropoxymethyl 5,6,7,8-tetrahydro-1,6-naphthyridine-2-carboxylate?
3-hydroxypropoxymethyl 5,6,7,8-tetrahydro-1,6-naphthyridine-2-carboxylate has a molecular weight of 266.30 g/mol, XLogP of 0.24, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxypropoxymethyl 5,6,7,8-tetrahydro-1,6-naphthyridine-2-carboxylate is sourced from PubChem (CID 175591694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).