1-[5-cyano-4-(3,6-dihydro-2H-pyran-4-yl)-2-pyridinyl]-7-(dimethoxymethyl)-3,4-dihydro-2H-1,8-naphthyridin-1-ium-1-carboxamide

C23H26N5O4+ — CID 118038379

IUPAC1-[5-cyano-4-(3,6-dihydro-2H-pyran-4-yl)-2-pyridinyl]-7-(dimethoxymethyl)-3,4-dihydro-2H-1,8-naphthyridin-1-ium-1-carboxamide
SMILESCOC(OC)c1ccc2c(n1)[N+](C(N)=O)(c1cc(C3=CCOCC3)c(C#N)cn1)CCC2
InChIInChI=1S/C23H25N5O4/c1-30-22(31-2)19-6-5-16-4-3-9-28(23(25)29,21(16)27-19)20-12-18(17(13-24)14-26-20)15-7-10-32-11-8-15/h5-7,12,14,22H,3-4,8-11H2,1-2H3,(H-,25,29)/p+1
InChIKeyHMNOJGDDQXNKJI-UHFFFAOYSA-O
MW436.49 g/mol
LogP3.11
Rot. Bonds5

About 1-[5-cyano-4-(3,6-dihydro-2H-pyran-4-yl)-2-pyridinyl]-7-(dimethoxymethyl)-3,4-dihydro-2H-1,8-naphthyridin-1-ium-1-carboxamide

1-[5-cyano-4-(3,6-dihydro-2H-pyran-4-yl)-2-pyridinyl]-7-(dimethoxymethyl)-3,4-dihydro-2H-1,8-naphthyridin-1-ium-1-carboxamide (PubChem CID 118038379) has the molecular formula C23H26N5O4+ and a molecular weight of 436.49 g/mol. Its IUPAC name is 1-[5-cyano-4-(3,6-dihydro-2H-pyran-4-yl)-2-pyridinyl]-7-(dimethoxymethyl)-3,4-dihydro-2H-1,8-naphthyridin-1-ium-1-carboxamide.

Molecular Properties

Compound Name1-[5-cyano-4-(3,6-dihydro-2H-pyran-4-yl)-2-pyridinyl]-7-(dimethoxymethyl)-3,4-dihydro-2H-1,8-naphthyridin-1-ium-1-carboxamide
PubChem CID118038379
Molecular FormulaC23H26N5O4+
Molecular Weight436.49 g/mol
Exact Mass436.20
IUPAC Name1-[5-cyano-4-(3,6-dihydro-2H-pyran-4-yl)-2-pyridinyl]-7-(dimethoxymethyl)-3,4-dihydro-2H-1,8-naphthyridin-1-ium-1-carboxamide
SMILESCOC(OC)c1ccc2c(n1)[N+](C(N)=O)(c1cc(C3=CCOCC3)c(C#N)cn1)CCC2
InChIInChI=1S/C23H25N5O4/c1-30-22(31-2)19-6-5-16-4-3-9-28(23(25)29,21(16)27-19)20-12-18(17(13-24)14-26-20)15-7-10-32-11-8-15/h5-7,12,14,22H,3-4,8-11H2,1-2H3,(H-,25,29)/p+1
InChIKeyHMNOJGDDQXNKJI-UHFFFAOYSA-O
XLogP3.11
TPSA120.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.49
LogP ≤ 53.11
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-cyano-4-(3,6-dihydro-2H-pyran-4-yl)-2-pyridinyl]-7-(dimethoxymethyl)-3,4-dihydro-2H-1,8-naphthyridin-1-ium-1-carboxamide?
The IUPAC name of 1-[5-cyano-4-(3,6-dihydro-2H-pyran-4-yl)-2-pyridinyl]-7-(dimethoxymethyl)-3,4-dihydro-2H-1,8-naphthyridin-1-ium-1-carboxamide (CID 118038379) is 1-[5-cyano-4-(3,6-dihydro-2H-pyran-4-yl)-2-pyridinyl]-7-(dimethoxymethyl)-3,4-dihydro-2H-1,8-naphthyridin-1-ium-1-carboxamide.
What is the SMILES notation for 1-[5-cyano-4-(3,6-dihydro-2H-pyran-4-yl)-2-pyridinyl]-7-(dimethoxymethyl)-3,4-dihydro-2H-1,8-naphthyridin-1-ium-1-carboxamide?
The canonical SMILES for 1-[5-cyano-4-(3,6-dihydro-2H-pyran-4-yl)-2-pyridinyl]-7-(dimethoxymethyl)-3,4-dihydro-2H-1,8-naphthyridin-1-ium-1-carboxamide is COC(OC)c1ccc2c(n1)[N+](C(N)=O)(c1cc(C3=CCOCC3)c(C#N)cn1)CCC2.
What is the InChIKey of 1-[5-cyano-4-(3,6-dihydro-2H-pyran-4-yl)-2-pyridinyl]-7-(dimethoxymethyl)-3,4-dihydro-2H-1,8-naphthyridin-1-ium-1-carboxamide?
The InChIKey is HMNOJGDDQXNKJI-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H25N5O4/c1-30-22(31-2)19-6-5-16-4-3-9-28(23(25)29,21(16)27-19)20-12-18(17(13-24)14-26-20)15-7-10-32-11-8-15/h5-7,12,14,22H,3-4,8-11H2,1-2H3,(H-,25,29)/p+1.
What are the key properties of 1-[5-cyano-4-(3,6-dihydro-2H-pyran-4-yl)-2-pyridinyl]-7-(dimethoxymethyl)-3,4-dihydro-2H-1,8-naphthyridin-1-ium-1-carboxamide?
1-[5-cyano-4-(3,6-dihydro-2H-pyran-4-yl)-2-pyridinyl]-7-(dimethoxymethyl)-3,4-dihydro-2H-1,8-naphthyridin-1-ium-1-carboxamide has a molecular weight of 436.49 g/mol, XLogP of 3.11, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-cyano-4-(3,6-dihydro-2H-pyran-4-yl)-2-pyridinyl]-7-(dimethoxymethyl)-3,4-dihydro-2H-1,8-naphthyridin-1-ium-1-carboxamide is sourced from PubChem (CID 118038379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).