ethyl 2-methyl-4-(3-nitrophenyl)-5-propan-2-yloxy-3,4-dihydro-1,6-naphthyridine-3-carboxylate

C21H23N3O5 — CID 54489408

IUPACethyl 2-methyl-4-(3-nitrophenyl)-5-propan-2-yloxy-3,4-dihydro-1,6-naphthyridine-3-carboxylate
SMILESCCOC(=O)C1C(C)=Nc2ccnc(OC(C)C)c2C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C21H23N3O5/c1-5-28-21(25)17-13(4)23-16-9-10-22-20(29-12(2)3)19(16)18(17)14-7-6-8-15(11-14)24(26)27/h6-12,17-18H,5H2,1-4H3
InChIKeyXURBHMSVGUXBJM-UHFFFAOYSA-N
MW397.43 g/mol
LogP4.19
Rot. Bonds6

About ethyl 2-methyl-4-(3-nitrophenyl)-5-propan-2-yloxy-3,4-dihydro-1,6-naphthyridine-3-carboxylate

ethyl 2-methyl-4-(3-nitrophenyl)-5-propan-2-yloxy-3,4-dihydro-1,6-naphthyridine-3-carboxylate (PubChem CID 54489408) has the molecular formula C21H23N3O5 and a molecular weight of 397.43 g/mol. Its IUPAC name is ethyl 2-methyl-4-(3-nitrophenyl)-5-propan-2-yloxy-3,4-dihydro-1,6-naphthyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-methyl-4-(3-nitrophenyl)-5-propan-2-yloxy-3,4-dihydro-1,6-naphthyridine-3-carboxylate
PubChem CID54489408
Molecular FormulaC21H23N3O5
Molecular Weight397.43 g/mol
Exact Mass397.16
IUPAC Nameethyl 2-methyl-4-(3-nitrophenyl)-5-propan-2-yloxy-3,4-dihydro-1,6-naphthyridine-3-carboxylate
SMILESCCOC(=O)C1C(C)=Nc2ccnc(OC(C)C)c2C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C21H23N3O5/c1-5-28-21(25)17-13(4)23-16-9-10-22-20(29-12(2)3)19(16)18(17)14-7-6-8-15(11-14)24(26)27/h6-12,17-18H,5H2,1-4H3
InChIKeyXURBHMSVGUXBJM-UHFFFAOYSA-N
XLogP4.19
TPSA103.92 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 6-[3-(dimethylamino)propyl]-2-methyl-4-(3-nitrophenyl)-5-oxo-3,4-dihydro-1,6-naphthyridine-3-carboxylate
CID 54056114
ethyl 6-methyl-3-[[methyl(1-phenylpropan-2-yl)amino]methyl]-4-(3-nitrophenyl)-4,5-dihydro-[1,2]thiazolo[5,4-b]pyridine-5-carboxylate
CID 57176492
5-O-(2-methoxyethyl) 3-O-propan-2-yl 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 54326746
ethyl 3-[2-(2-methoxy-2-phenylacetyl)oxyethyl]-6-methyl-4-(3-nitrophenyl)-4,5-dihydro-[1,2]thiazolo[5,4-b]pyridine-5-carboxylate
CID 57026799
[3,5-bis(ethoxycarbonyl)-2-methyl-4-(3-nitrophenyl)-3,4-dihydropyridin-6-yl]methyl-tributylazanium
CID 54370888
ethyl 3-[2-[benzyl(methyl)amino]ethyl]-6-methyl-4-(3-nitrophenyl)-4,5-dihydro-[1,2]thiazolo[5,4-b]pyridine-5-carboxylate
CID 54557863
diethyl 6-(acetyloxymethylsulfanylmethyl)-2-methyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 54063050
methyl 4-(2-fluorophenyl)-2-methyl-5-propan-2-yloxy-3,4-dihydro-1,6-naphthyridine-3-carboxylate
CID 54561837
5-O-ethyl 3-O-methyl 6-(chloromethyl)-2-methyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 54405061
3-O-[2-(diethylamino)ethyl] 5-O-ethyl 6-formyl-2-methyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 57116556
bis[2-(dimethylamino)ethyl] 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 57033298
3-O-methyl 5-O-propyl (4S)-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 57080104

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-4-(3-nitrophenyl)-5-propan-2-yloxy-3,4-dihydro-1,6-naphthyridine-3-carboxylate?
The IUPAC name of ethyl 2-methyl-4-(3-nitrophenyl)-5-propan-2-yloxy-3,4-dihydro-1,6-naphthyridine-3-carboxylate (CID 54489408) is ethyl 2-methyl-4-(3-nitrophenyl)-5-propan-2-yloxy-3,4-dihydro-1,6-naphthyridine-3-carboxylate.
What is the SMILES notation for ethyl 2-methyl-4-(3-nitrophenyl)-5-propan-2-yloxy-3,4-dihydro-1,6-naphthyridine-3-carboxylate?
The canonical SMILES for ethyl 2-methyl-4-(3-nitrophenyl)-5-propan-2-yloxy-3,4-dihydro-1,6-naphthyridine-3-carboxylate is CCOC(=O)C1C(C)=Nc2ccnc(OC(C)C)c2C1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of ethyl 2-methyl-4-(3-nitrophenyl)-5-propan-2-yloxy-3,4-dihydro-1,6-naphthyridine-3-carboxylate?
The InChIKey is XURBHMSVGUXBJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O5/c1-5-28-21(25)17-13(4)23-16-9-10-22-20(29-12(2)3)19(16)18(17)14-7-6-8-15(11-14)24(26)27/h6-12,17-18H,5H2,1-4H3.
What are the key properties of ethyl 2-methyl-4-(3-nitrophenyl)-5-propan-2-yloxy-3,4-dihydro-1,6-naphthyridine-3-carboxylate?
ethyl 2-methyl-4-(3-nitrophenyl)-5-propan-2-yloxy-3,4-dihydro-1,6-naphthyridine-3-carboxylate has a molecular weight of 397.43 g/mol, XLogP of 4.19, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-4-(3-nitrophenyl)-5-propan-2-yloxy-3,4-dihydro-1,6-naphthyridine-3-carboxylate is sourced from PubChem (CID 54489408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).