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

C19H22F3N4O3+ — CID 118039100

IUPAC7-(dimethoxymethyl)-6-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]-3,4-dihydro-2H-1,8-naphthyridin-1-ium-1-carboxamide
SMILESCOC(OC)c1nc2c(cc1C)CCC[N+]2(C(N)=O)c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C19H21F3N4O3/c1-11-9-12-5-4-8-26(18(23)27,16(12)25-15(11)17(28-2)29-3)14-7-6-13(10-24-14)19(20,21)22/h6-7,9-10,17H,4-5,8H2,1-3H3,(H-,23,27)/p+1
InChIKeyBHPHLJLVECBMJN-UHFFFAOYSA-O
MW411.40 g/mol
LogP3.76
Rot. Bonds4

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

7-(dimethoxymethyl)-6-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]-3,4-dihydro-2H-1,8-naphthyridin-1-ium-1-carboxamide (PubChem CID 118039100) has the molecular formula C19H22F3N4O3+ and a molecular weight of 411.40 g/mol. Its IUPAC name is 7-(dimethoxymethyl)-6-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]-3,4-dihydro-2H-1,8-naphthyridin-1-ium-1-carboxamide.

Molecular Properties

Compound Name7-(dimethoxymethyl)-6-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]-3,4-dihydro-2H-1,8-naphthyridin-1-ium-1-carboxamide
PubChem CID118039100
Molecular FormulaC19H22F3N4O3+
Molecular Weight411.40 g/mol
Exact Mass411.16
IUPAC Name7-(dimethoxymethyl)-6-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]-3,4-dihydro-2H-1,8-naphthyridin-1-ium-1-carboxamide
SMILESCOC(OC)c1nc2c(cc1C)CCC[N+]2(C(N)=O)c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C19H21F3N4O3/c1-11-9-12-5-4-8-26(18(23)27,16(12)25-15(11)17(28-2)29-3)14-7-6-13(10-24-14)19(20,21)22/h6-7,9-10,17H,4-5,8H2,1-3H3,(H-,23,27)/p+1
InChIKeyBHPHLJLVECBMJN-UHFFFAOYSA-O
XLogP3.76
TPSA87.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.40
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 7-(dimethoxymethyl)-6-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]-3,4-dihydro-2H-1,8-naphthyridin-1-ium-1-carboxamide?
The IUPAC name of 7-(dimethoxymethyl)-6-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]-3,4-dihydro-2H-1,8-naphthyridin-1-ium-1-carboxamide (CID 118039100) is 7-(dimethoxymethyl)-6-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]-3,4-dihydro-2H-1,8-naphthyridin-1-ium-1-carboxamide.
What is the SMILES notation for 7-(dimethoxymethyl)-6-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]-3,4-dihydro-2H-1,8-naphthyridin-1-ium-1-carboxamide?
The canonical SMILES for 7-(dimethoxymethyl)-6-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]-3,4-dihydro-2H-1,8-naphthyridin-1-ium-1-carboxamide is COC(OC)c1nc2c(cc1C)CCC[N+]2(C(N)=O)c1ccc(C(F)(F)F)cn1.
What is the InChIKey of 7-(dimethoxymethyl)-6-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]-3,4-dihydro-2H-1,8-naphthyridin-1-ium-1-carboxamide?
The InChIKey is BHPHLJLVECBMJN-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H21F3N4O3/c1-11-9-12-5-4-8-26(18(23)27,16(12)25-15(11)17(28-2)29-3)14-7-6-13(10-24-14)19(20,21)22/h6-7,9-10,17H,4-5,8H2,1-3H3,(H-,23,27)/p+1.
What are the key properties of 7-(dimethoxymethyl)-6-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]-3,4-dihydro-2H-1,8-naphthyridin-1-ium-1-carboxamide?
7-(dimethoxymethyl)-6-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]-3,4-dihydro-2H-1,8-naphthyridin-1-ium-1-carboxamide has a molecular weight of 411.40 g/mol, XLogP of 3.76, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(dimethoxymethyl)-6-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]-3,4-dihydro-2H-1,8-naphthyridin-1-ium-1-carboxamide is sourced from PubChem (CID 118039100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).