7-(dimethoxymethyl)-1,2,3,4-tetrahydro-1,8-naphthyridine;5,6,7,8-tetrahydro-1,8-naphthyridine-2-carbaldehyde

C20H26N4O3 — CID 158148622

IUPAC7-(dimethoxymethyl)-1,2,3,4-tetrahydro-1,8-naphthyridine;5,6,7,8-tetrahydro-1,8-naphthyridine-2-carbaldehyde
SMILESCOC(OC)c1ccc2c(n1)NCCC2.O=Cc1ccc2c(n1)NCCC2
InChIInChI=1S/C11H16N2O2.C9H10N2O/c1-14-11(15-2)9-6-5-8-4-3-7-12-10(8)13-9;12-6-8-4-3-7-2-1-5-10-9(7)11-8/h5-6,11H,3-4,7H2,1-2H3,(H,12,13);3-4,6H,1-2,5H2,(H,10,11)
InChIKeyFUVBDFVHPJHTHA-UHFFFAOYSA-N
MW370.45 g/mol
LogP2.98
Rot. Bonds4

About 7-(dimethoxymethyl)-1,2,3,4-tetrahydro-1,8-naphthyridine;5,6,7,8-tetrahydro-1,8-naphthyridine-2-carbaldehyde

7-(dimethoxymethyl)-1,2,3,4-tetrahydro-1,8-naphthyridine;5,6,7,8-tetrahydro-1,8-naphthyridine-2-carbaldehyde (PubChem CID 158148622) has the molecular formula C20H26N4O3 and a molecular weight of 370.45 g/mol. Its IUPAC name is 7-(dimethoxymethyl)-1,2,3,4-tetrahydro-1,8-naphthyridine;5,6,7,8-tetrahydro-1,8-naphthyridine-2-carbaldehyde.

Molecular Properties

Compound Name7-(dimethoxymethyl)-1,2,3,4-tetrahydro-1,8-naphthyridine;5,6,7,8-tetrahydro-1,8-naphthyridine-2-carbaldehyde
PubChem CID158148622
Molecular FormulaC20H26N4O3
Molecular Weight370.45 g/mol
Exact Mass370.20
IUPAC Name7-(dimethoxymethyl)-1,2,3,4-tetrahydro-1,8-naphthyridine;5,6,7,8-tetrahydro-1,8-naphthyridine-2-carbaldehyde
SMILESCOC(OC)c1ccc2c(n1)NCCC2.O=Cc1ccc2c(n1)NCCC2
InChIInChI=1S/C11H16N2O2.C9H10N2O/c1-14-11(15-2)9-6-5-8-4-3-7-12-10(8)13-9;12-6-8-4-3-7-2-1-5-10-9(7)11-8/h5-6,11H,3-4,7H2,1-2H3,(H,12,13);3-4,6H,1-2,5H2,(H,10,11)
InChIKeyFUVBDFVHPJHTHA-UHFFFAOYSA-N
XLogP2.98
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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 7-(dimethoxymethyl)-1,2,3,4-tetrahydro-1,8-naphthyridine;5,6,7,8-tetrahydro-1,8-naphthyridine-2-carbaldehyde?
The IUPAC name of 7-(dimethoxymethyl)-1,2,3,4-tetrahydro-1,8-naphthyridine;5,6,7,8-tetrahydro-1,8-naphthyridine-2-carbaldehyde (CID 158148622) is 7-(dimethoxymethyl)-1,2,3,4-tetrahydro-1,8-naphthyridine;5,6,7,8-tetrahydro-1,8-naphthyridine-2-carbaldehyde.
What is the SMILES notation for 7-(dimethoxymethyl)-1,2,3,4-tetrahydro-1,8-naphthyridine;5,6,7,8-tetrahydro-1,8-naphthyridine-2-carbaldehyde?
The canonical SMILES for 7-(dimethoxymethyl)-1,2,3,4-tetrahydro-1,8-naphthyridine;5,6,7,8-tetrahydro-1,8-naphthyridine-2-carbaldehyde is COC(OC)c1ccc2c(n1)NCCC2.O=Cc1ccc2c(n1)NCCC2.
What is the InChIKey of 7-(dimethoxymethyl)-1,2,3,4-tetrahydro-1,8-naphthyridine;5,6,7,8-tetrahydro-1,8-naphthyridine-2-carbaldehyde?
The InChIKey is FUVBDFVHPJHTHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O2.C9H10N2O/c1-14-11(15-2)9-6-5-8-4-3-7-12-10(8)13-9;12-6-8-4-3-7-2-1-5-10-9(7)11-8/h5-6,11H,3-4,7H2,1-2H3,(H,12,13);3-4,6H,1-2,5H2,(H,10,11).
What are the key properties of 7-(dimethoxymethyl)-1,2,3,4-tetrahydro-1,8-naphthyridine;5,6,7,8-tetrahydro-1,8-naphthyridine-2-carbaldehyde?
7-(dimethoxymethyl)-1,2,3,4-tetrahydro-1,8-naphthyridine;5,6,7,8-tetrahydro-1,8-naphthyridine-2-carbaldehyde has a molecular weight of 370.45 g/mol, XLogP of 2.98, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(dimethoxymethyl)-1,2,3,4-tetrahydro-1,8-naphthyridine;5,6,7,8-tetrahydro-1,8-naphthyridine-2-carbaldehyde is sourced from PubChem (CID 158148622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).