1-(5-cyanopyrazin-2-yl)-7-(dimethoxymethyl)-3,4-dihydro-2H-1,8-naphthyridin-1-ium-1-carboxamide

C17H19N6O3+ — CID 118038825

IUPAC1-(5-cyanopyrazin-2-yl)-7-(dimethoxymethyl)-3,4-dihydro-2H-1,8-naphthyridin-1-ium-1-carboxamide
SMILESCOC(OC)c1ccc2c(n1)[N+](C(N)=O)(c1cnc(C#N)cn1)CCC2
InChIInChI=1S/C17H18N6O3/c1-25-16(26-2)13-6-5-11-4-3-7-23(17(19)24,15(11)22-13)14-10-20-12(8-18)9-21-14/h5-6,9-10,16H,3-4,7H2,1-2H3,(H-,19,24)/p+1
InChIKeyAHJDLNGBHJQNHE-UHFFFAOYSA-O
MW355.38 g/mol
LogP1.70
Rot. Bonds4

About 1-(5-cyanopyrazin-2-yl)-7-(dimethoxymethyl)-3,4-dihydro-2H-1,8-naphthyridin-1-ium-1-carboxamide

1-(5-cyanopyrazin-2-yl)-7-(dimethoxymethyl)-3,4-dihydro-2H-1,8-naphthyridin-1-ium-1-carboxamide (PubChem CID 118038825) has the molecular formula C17H19N6O3+ and a molecular weight of 355.38 g/mol. Its IUPAC name is 1-(5-cyanopyrazin-2-yl)-7-(dimethoxymethyl)-3,4-dihydro-2H-1,8-naphthyridin-1-ium-1-carboxamide.

Molecular Properties

Compound Name1-(5-cyanopyrazin-2-yl)-7-(dimethoxymethyl)-3,4-dihydro-2H-1,8-naphthyridin-1-ium-1-carboxamide
PubChem CID118038825
Molecular FormulaC17H19N6O3+
Molecular Weight355.38 g/mol
Exact Mass355.15
IUPAC Name1-(5-cyanopyrazin-2-yl)-7-(dimethoxymethyl)-3,4-dihydro-2H-1,8-naphthyridin-1-ium-1-carboxamide
SMILESCOC(OC)c1ccc2c(n1)[N+](C(N)=O)(c1cnc(C#N)cn1)CCC2
InChIInChI=1S/C17H18N6O3/c1-25-16(26-2)13-6-5-11-4-3-7-23(17(19)24,15(11)22-13)14-10-20-12(8-18)9-21-14/h5-6,9-10,16H,3-4,7H2,1-2H3,(H-,19,24)/p+1
InChIKeyAHJDLNGBHJQNHE-UHFFFAOYSA-O
XLogP1.70
TPSA124.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.38
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(5-cyanopyrazin-2-yl)-7-(dimethoxymethyl)-3,4-dihydro-2H-1,8-naphthyridin-1-ium-1-carboxamide?
The IUPAC name of 1-(5-cyanopyrazin-2-yl)-7-(dimethoxymethyl)-3,4-dihydro-2H-1,8-naphthyridin-1-ium-1-carboxamide (CID 118038825) is 1-(5-cyanopyrazin-2-yl)-7-(dimethoxymethyl)-3,4-dihydro-2H-1,8-naphthyridin-1-ium-1-carboxamide.
What is the SMILES notation for 1-(5-cyanopyrazin-2-yl)-7-(dimethoxymethyl)-3,4-dihydro-2H-1,8-naphthyridin-1-ium-1-carboxamide?
The canonical SMILES for 1-(5-cyanopyrazin-2-yl)-7-(dimethoxymethyl)-3,4-dihydro-2H-1,8-naphthyridin-1-ium-1-carboxamide is COC(OC)c1ccc2c(n1)[N+](C(N)=O)(c1cnc(C#N)cn1)CCC2.
What is the InChIKey of 1-(5-cyanopyrazin-2-yl)-7-(dimethoxymethyl)-3,4-dihydro-2H-1,8-naphthyridin-1-ium-1-carboxamide?
The InChIKey is AHJDLNGBHJQNHE-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H18N6O3/c1-25-16(26-2)13-6-5-11-4-3-7-23(17(19)24,15(11)22-13)14-10-20-12(8-18)9-21-14/h5-6,9-10,16H,3-4,7H2,1-2H3,(H-,19,24)/p+1.
What are the key properties of 1-(5-cyanopyrazin-2-yl)-7-(dimethoxymethyl)-3,4-dihydro-2H-1,8-naphthyridin-1-ium-1-carboxamide?
1-(5-cyanopyrazin-2-yl)-7-(dimethoxymethyl)-3,4-dihydro-2H-1,8-naphthyridin-1-ium-1-carboxamide has a molecular weight of 355.38 g/mol, XLogP of 1.70, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-cyanopyrazin-2-yl)-7-(dimethoxymethyl)-3,4-dihydro-2H-1,8-naphthyridin-1-ium-1-carboxamide is sourced from PubChem (CID 118038825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).