2-aminopyridine-3-carbaldehyde;2-(dimethoxymethyl)-1,8-naphthyridine;1,1-dimethoxypropan-2-one

C22H28N4O6 — CID 161349478

IUPAC2-aminopyridine-3-carbaldehyde;2-(dimethoxymethyl)-1,8-naphthyridine;1,1-dimethoxypropan-2-one
SMILESCOC(OC)C(C)=O.COC(OC)c1ccc2cccnc2n1.Nc1ncccc1C=O
InChIInChI=1S/C11H12N2O2.C6H6N2O.C5H10O3/c1-14-11(15-2)9-6-5-8-4-3-7-12-10(8)13-9;7-6-5(4-9)2-1-3-8-6;1-4(6)5(7-2)8-3/h3-7,11H,1-2H3;1-4H,(H2,7,8);5H,1-3H3
InChIKeyVNTBOBYECMIPRK-UHFFFAOYSA-N
MW444.49 g/mol
LogP2.59
Rot. Bonds7

About 2-aminopyridine-3-carbaldehyde;2-(dimethoxymethyl)-1,8-naphthyridine;1,1-dimethoxypropan-2-one

2-aminopyridine-3-carbaldehyde;2-(dimethoxymethyl)-1,8-naphthyridine;1,1-dimethoxypropan-2-one (PubChem CID 161349478) has the molecular formula C22H28N4O6 and a molecular weight of 444.49 g/mol. Its IUPAC name is 2-aminopyridine-3-carbaldehyde;2-(dimethoxymethyl)-1,8-naphthyridine;1,1-dimethoxypropan-2-one.

Molecular Properties

Compound Name2-aminopyridine-3-carbaldehyde;2-(dimethoxymethyl)-1,8-naphthyridine;1,1-dimethoxypropan-2-one
PubChem CID161349478
Molecular FormulaC22H28N4O6
Molecular Weight444.49 g/mol
Exact Mass444.20
IUPAC Name2-aminopyridine-3-carbaldehyde;2-(dimethoxymethyl)-1,8-naphthyridine;1,1-dimethoxypropan-2-one
SMILESCOC(OC)C(C)=O.COC(OC)c1ccc2cccnc2n1.Nc1ncccc1C=O
InChIInChI=1S/C11H12N2O2.C6H6N2O.C5H10O3/c1-14-11(15-2)9-6-5-8-4-3-7-12-10(8)13-9;7-6-5(4-9)2-1-3-8-6;1-4(6)5(7-2)8-3/h3-7,11H,1-2H3;1-4H,(H2,7,8);5H,1-3H3
InChIKeyVNTBOBYECMIPRK-UHFFFAOYSA-N
XLogP2.59
TPSA135.75 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.49
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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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Related Compounds

1-[6-[[2-(1-Methoxyethyl)-7-[3-(trifluoromethyl)pyridin-2-yl]-1,8-naphthyridin-4-yl]amino]pyridin-3-yl]ethanone
CID 57561174
7-(dimethoxymethyl)-6-formyl-N-[5-(trifluoromethyl)pyridin-2-yl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide
CID 118036475
7-(dimethoxymethyl)-6-formyl-1-[5-(trifluoromethyl)-2-pyridinyl]-3,4-dihydro-2H-1,8-naphthyridin-1-ium-1-carboxamide
CID 118038767
Di-2-(pyridyl)methyl 1,8-naphthyridine-2,7-dicarboxylate
CID 168340350
(6-Phenyl-3-pyridinyl)methyl 2-methyl-1,8-naphthyridine-3-carboxylate
CID 46908486
(6-Tert-butyl-3-pyridinyl)methyl 2-methyl-1,8-naphthyridine-3-carboxylate
CID 66633722
N-(5-cyano-4-ethyl pyridin-2-yl)-7-(dimethoxymethyl)-6-formyl-3,4-dihydro-1,8-naphthyridine-1(2H)-carboxamide
CID 118036273
N-(5-cyanopyridin-2-yl)-7-(dimethoxymethyl)-6-formyl-3,4-dihydro-1,8-naphthyridine-1(2H)-carboxamide
CID 118037054
1-(5-cyano-2-pyridinyl)-7-(dimethoxymethyl)-6-formyl-3,4-dihydro-2H-1,8-naphthyridin-1-ium-1-carboxamide
CID 118038776
Ethyl 2-(dimethoxymethyl)-1,8-naphthyridine-3-carboxylate
CID 156424288
2-Aminopyridine-3-carbaldehyde;2-(dimethoxymethyl)-1,8-naphthyridine;7-(dimethoxymethyl)-1,2,3,4-tetrahydro-1,8-naphthyridine;2-methylpyridine;pyridin-2-amine;5,6,7,8-tetrahydro-1,8-naphthyridine-2-carbaldehyde;3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propan-1-amine;3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)prop-2-enenitrile;hydrochloride
CID 157057166
2-Aminopyridine-3-carbaldehyde;2-methyl-1,8-naphthyridine;propan-2-one
CID 158631009

Frequently Asked Questions

What is the IUPAC name of 2-aminopyridine-3-carbaldehyde;2-(dimethoxymethyl)-1,8-naphthyridine;1,1-dimethoxypropan-2-one?
The IUPAC name of 2-aminopyridine-3-carbaldehyde;2-(dimethoxymethyl)-1,8-naphthyridine;1,1-dimethoxypropan-2-one (CID 161349478) is 2-aminopyridine-3-carbaldehyde;2-(dimethoxymethyl)-1,8-naphthyridine;1,1-dimethoxypropan-2-one.
What is the SMILES notation for 2-aminopyridine-3-carbaldehyde;2-(dimethoxymethyl)-1,8-naphthyridine;1,1-dimethoxypropan-2-one?
The canonical SMILES for 2-aminopyridine-3-carbaldehyde;2-(dimethoxymethyl)-1,8-naphthyridine;1,1-dimethoxypropan-2-one is COC(OC)C(C)=O.COC(OC)c1ccc2cccnc2n1.Nc1ncccc1C=O.
What is the InChIKey of 2-aminopyridine-3-carbaldehyde;2-(dimethoxymethyl)-1,8-naphthyridine;1,1-dimethoxypropan-2-one?
The InChIKey is VNTBOBYECMIPRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O2.C6H6N2O.C5H10O3/c1-14-11(15-2)9-6-5-8-4-3-7-12-10(8)13-9;7-6-5(4-9)2-1-3-8-6;1-4(6)5(7-2)8-3/h3-7,11H,1-2H3;1-4H,(H2,7,8);5H,1-3H3.
What are the key properties of 2-aminopyridine-3-carbaldehyde;2-(dimethoxymethyl)-1,8-naphthyridine;1,1-dimethoxypropan-2-one?
2-aminopyridine-3-carbaldehyde;2-(dimethoxymethyl)-1,8-naphthyridine;1,1-dimethoxypropan-2-one has a molecular weight of 444.49 g/mol, XLogP of 2.59, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminopyridine-3-carbaldehyde;2-(dimethoxymethyl)-1,8-naphthyridine;1,1-dimethoxypropan-2-one is sourced from PubChem (CID 161349478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).