ethyl 6-[3-(dimethylamino)propyl]-2-methyl-4-(3-nitrophenyl)-5-oxo-3,4-dihydro-1,6-naphthyridine-3-carboxylate

C23H28N4O5 — CID 54056114

IUPACethyl 6-[3-(dimethylamino)propyl]-2-methyl-4-(3-nitrophenyl)-5-oxo-3,4-dihydro-1,6-naphthyridine-3-carboxylate
SMILESCCOC(=O)C1C(C)=Nc2ccn(CCCN(C)C)c(=O)c2C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C23H28N4O5/c1-5-32-23(29)19-15(2)24-18-10-13-26(12-7-11-25(3)4)22(28)21(18)20(19)16-8-6-9-17(14-16)27(30)31/h6,8-10,13-14,19-20H,5,7,11-12H2,1-4H3
InChIKeyLWJIXBYPJOKNAP-UHFFFAOYSA-N
MW440.50 g/mol
LogP3.13
Rot. Bonds8

About ethyl 6-[3-(dimethylamino)propyl]-2-methyl-4-(3-nitrophenyl)-5-oxo-3,4-dihydro-1,6-naphthyridine-3-carboxylate

ethyl 6-[3-(dimethylamino)propyl]-2-methyl-4-(3-nitrophenyl)-5-oxo-3,4-dihydro-1,6-naphthyridine-3-carboxylate (PubChem CID 54056114) has the molecular formula C23H28N4O5 and a molecular weight of 440.50 g/mol. Its IUPAC name is ethyl 6-[3-(dimethylamino)propyl]-2-methyl-4-(3-nitrophenyl)-5-oxo-3,4-dihydro-1,6-naphthyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-[3-(dimethylamino)propyl]-2-methyl-4-(3-nitrophenyl)-5-oxo-3,4-dihydro-1,6-naphthyridine-3-carboxylate
PubChem CID54056114
Molecular FormulaC23H28N4O5
Molecular Weight440.50 g/mol
Exact Mass440.21
IUPAC Nameethyl 6-[3-(dimethylamino)propyl]-2-methyl-4-(3-nitrophenyl)-5-oxo-3,4-dihydro-1,6-naphthyridine-3-carboxylate
SMILESCCOC(=O)C1C(C)=Nc2ccn(CCCN(C)C)c(=O)c2C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C23H28N4O5/c1-5-32-23(29)19-15(2)24-18-10-13-26(12-7-11-25(3)4)22(28)21(18)20(19)16-8-6-9-17(14-16)27(30)31/h6,8-10,13-14,19-20H,5,7,11-12H2,1-4H3
InChIKeyLWJIXBYPJOKNAP-UHFFFAOYSA-N
XLogP3.13
TPSA107.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl 6-[3-(dimethylamino)propyl]-2-methyl-4-(3-nitrophenyl)-5-oxo-3,4-dihydro-1,6-naphthyridine-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 6-[3-(dimethylamino)propyl]-2-methyl-5-oxo-4-phenyl-3,4-dihydro-1,6-naphthyridine-3-carboxylate
CID 54514881
ethyl 2-methyl-4-(3-nitrophenyl)-5-propan-2-yloxy-3,4-dihydro-1,6-naphthyridine-3-carboxylate
CID 54489408
bis[2-(dimethylamino)ethyl] 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 57033298
ethyl 4-(2,3-dichlorophenyl)-2-methyl-5-oxo-6-propyl-3,4-dihydro-1,6-naphthyridine-3-carboxylate
CID 54560388
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
[3,5-bis(ethoxycarbonyl)-2-methyl-4-(3-nitrophenyl)-3,4-dihydropyridin-6-yl]methyl-tributylazanium
CID 54370888
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
butyl (4R)-2,7,7-trimethyl-4-(3-nitrophenyl)-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 7085754
diethyl 6-(acetyloxymethylsulfanylmethyl)-2-methyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 54063050
diethyl (1S,2S,3S)-4-methyl-2-(3-nitrophenyl)-6-oxocyclohex-4-ene-1,3-dicarboxylate
CID 1308087
5-O-ethyl 3-O-methyl 2-methyl-6-(methylsulfanylmethyl)-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 54066960
5-O-ethyl 3-O-methyl 6-(chloromethyl)-2-methyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 54405061

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[3-(dimethylamino)propyl]-2-methyl-4-(3-nitrophenyl)-5-oxo-3,4-dihydro-1,6-naphthyridine-3-carboxylate?
The IUPAC name of ethyl 6-[3-(dimethylamino)propyl]-2-methyl-4-(3-nitrophenyl)-5-oxo-3,4-dihydro-1,6-naphthyridine-3-carboxylate (CID 54056114) is ethyl 6-[3-(dimethylamino)propyl]-2-methyl-4-(3-nitrophenyl)-5-oxo-3,4-dihydro-1,6-naphthyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-[3-(dimethylamino)propyl]-2-methyl-4-(3-nitrophenyl)-5-oxo-3,4-dihydro-1,6-naphthyridine-3-carboxylate?
The canonical SMILES for ethyl 6-[3-(dimethylamino)propyl]-2-methyl-4-(3-nitrophenyl)-5-oxo-3,4-dihydro-1,6-naphthyridine-3-carboxylate is CCOC(=O)C1C(C)=Nc2ccn(CCCN(C)C)c(=O)c2C1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of ethyl 6-[3-(dimethylamino)propyl]-2-methyl-4-(3-nitrophenyl)-5-oxo-3,4-dihydro-1,6-naphthyridine-3-carboxylate?
The InChIKey is LWJIXBYPJOKNAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O5/c1-5-32-23(29)19-15(2)24-18-10-13-26(12-7-11-25(3)4)22(28)21(18)20(19)16-8-6-9-17(14-16)27(30)31/h6,8-10,13-14,19-20H,5,7,11-12H2,1-4H3.
What are the key properties of ethyl 6-[3-(dimethylamino)propyl]-2-methyl-4-(3-nitrophenyl)-5-oxo-3,4-dihydro-1,6-naphthyridine-3-carboxylate?
ethyl 6-[3-(dimethylamino)propyl]-2-methyl-4-(3-nitrophenyl)-5-oxo-3,4-dihydro-1,6-naphthyridine-3-carboxylate has a molecular weight of 440.50 g/mol, XLogP of 3.13, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[3-(dimethylamino)propyl]-2-methyl-4-(3-nitrophenyl)-5-oxo-3,4-dihydro-1,6-naphthyridine-3-carboxylate is sourced from PubChem (CID 54056114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).