ethyl 2-(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-nitropyridine-4-carboxylate

C18H19N3O5 — CID 133450637

IUPACethyl 2-(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-nitropyridine-4-carboxylate
SMILESCCOC(=O)c1ccnc(N2CCc3c(cccc3OC)C2)c1[N+](=O)[O-]
InChIInChI=1S/C18H19N3O5/c1-3-26-18(22)14-7-9-19-17(16(14)21(23)24)20-10-8-13-12(11-20)5-4-6-15(13)25-2/h4-7,9H,3,8,10-11H2,1-2H3
InChIKeyYLZZZIYAPJQBSD-UHFFFAOYSA-N
MW357.37 g/mol
LogP2.74
Rot. Bonds5

About ethyl 2-(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-nitropyridine-4-carboxylate

ethyl 2-(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-nitropyridine-4-carboxylate (PubChem CID 133450637) has the molecular formula C18H19N3O5 and a molecular weight of 357.37 g/mol. Its IUPAC name is ethyl 2-(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-nitropyridine-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-nitropyridine-4-carboxylate
PubChem CID133450637
Molecular FormulaC18H19N3O5
Molecular Weight357.37 g/mol
Exact Mass357.13
IUPAC Nameethyl 2-(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-nitropyridine-4-carboxylate
SMILESCCOC(=O)c1ccnc(N2CCc3c(cccc3OC)C2)c1[N+](=O)[O-]
InChIInChI=1S/C18H19N3O5/c1-3-26-18(22)14-7-9-19-17(16(14)21(23)24)20-10-8-13-12(11-20)5-4-6-15(13)25-2/h4-7,9H,3,8,10-11H2,1-2H3
InChIKeyYLZZZIYAPJQBSD-UHFFFAOYSA-N
XLogP2.74
TPSA94.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.37
LogP ≤ 52.74
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

2-(3-ethoxy-4-nitrophenyl)-5-methoxy-3,4-dihydro-1H-isoquinoline
CID 133450512
5-methoxy-2-(4-methyl-2-nitrophenyl)-3,4-dihydro-1H-isoquinoline
CID 133450332
2-[6-(2-methoxyphenoxy)-5-nitropyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline
CID 22531642
ethyl 3-nitro-2-(trifluoromethyl)pyridine-4-carboxylate
CID 133096663
diethyl 2-nitrobenzene-1,3-dicarboxylate
CID 51358457
ethyl 2-(8-bromo-3,4-dihydro-1H-isoquinolin-2-yl)pyridine-3-carboxylate
CID 133471518
ethyl 2-[3-(hydroxymethyl)-2-azabicyclo[2.2.1]hept-5-en-2-yl]-3-nitropyridine-4-carboxylate
CID 167821712
ethyl 2-[(3S)-3-(4-cyclopropyl-1,2,4-triazol-3-yl)piperidin-1-yl]-3-nitropyridine-4-carboxylate
CID 97158585
ethyl 8-methoxy-4-[4-(4-nitrophenyl)piperazin-1-yl]quinoline-3-carboxylate
CID 46498764
ethyl 2-[(5-nitro-6-piperidin-1-ylpyrimidin-4-yl)amino]benzoate
CID 23489486
8-bromo-2-(4-methyl-3-nitro-2-pyridinyl)-3,4-dihydro-1H-isoquinoline
CID 133309081
2-(6-chloro-2-ethyl-5-methylpyrimidin-4-yl)-5-methoxy-3,4-dihydro-1H-isoquinoline
CID 133450591

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-nitropyridine-4-carboxylate?
The IUPAC name of ethyl 2-(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-nitropyridine-4-carboxylate (CID 133450637) is ethyl 2-(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-nitropyridine-4-carboxylate.
What is the SMILES notation for ethyl 2-(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-nitropyridine-4-carboxylate?
The canonical SMILES for ethyl 2-(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-nitropyridine-4-carboxylate is CCOC(=O)c1ccnc(N2CCc3c(cccc3OC)C2)c1[N+](=O)[O-].
What is the InChIKey of ethyl 2-(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-nitropyridine-4-carboxylate?
The InChIKey is YLZZZIYAPJQBSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O5/c1-3-26-18(22)14-7-9-19-17(16(14)21(23)24)20-10-8-13-12(11-20)5-4-6-15(13)25-2/h4-7,9H,3,8,10-11H2,1-2H3.
What are the key properties of ethyl 2-(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-nitropyridine-4-carboxylate?
ethyl 2-(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-nitropyridine-4-carboxylate has a molecular weight of 357.37 g/mol, XLogP of 2.74, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-nitropyridine-4-carboxylate is sourced from PubChem (CID 133450637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).