N-methyl-2-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)pyridine-3-carboxamide

C16H16N4O3 — CID 133350124

IUPACN-methyl-2-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)pyridine-3-carboxamide
SMILESCNC(=O)c1cccnc1N1CCc2ccc([N+](=O)[O-])cc2C1
InChIInChI=1S/C16H16N4O3/c1-17-16(21)14-3-2-7-18-15(14)19-8-6-11-4-5-13(20(22)23)9-12(11)10-19/h2-5,7,9H,6,8,10H2,1H3,(H,17,21)
InChIKeyQDXBJOVIOUUXCF-UHFFFAOYSA-N
MW312.33 g/mol
LogP1.91
Rot. Bonds3

About N-methyl-2-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)pyridine-3-carboxamide

N-methyl-2-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)pyridine-3-carboxamide (PubChem CID 133350124) has the molecular formula C16H16N4O3 and a molecular weight of 312.33 g/mol. Its IUPAC name is N-methyl-2-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-methyl-2-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)pyridine-3-carboxamide
PubChem CID133350124
Molecular FormulaC16H16N4O3
Molecular Weight312.33 g/mol
Exact Mass312.12
IUPAC NameN-methyl-2-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)pyridine-3-carboxamide
SMILESCNC(=O)c1cccnc1N1CCc2ccc([N+](=O)[O-])cc2C1
InChIInChI=1S/C16H16N4O3/c1-17-16(21)14-3-2-7-18-15(14)19-8-6-11-4-5-13(20(22)23)9-12(11)10-19/h2-5,7,9H,6,8,10H2,1H3,(H,17,21)
InChIKeyQDXBJOVIOUUXCF-UHFFFAOYSA-N
XLogP1.91
TPSA88.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.33
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

7-nitro-2-pyrimidin-2-yl-3,4-dihydro-1H-isoquinoline
CID 75378873
2-(4-methyl-3-nitro-2-pyridinyl)-7-nitro-3,4-dihydro-1H-isoquinoline
CID 133350154
2-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-N-methylpyridine-3-carboxamide
CID 75374187
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-methylphenyl)pyridine-3-carboxamide
CID 84574699
N-cyclopentyl-2-(3,4-dihydro-1H-isoquinolin-2-yl)pyridine-3-carboxamide
CID 84574711
2-(8-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-N-methyl-5-nitrobenzamide
CID 133309071
1-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 6425473
N-methyl-2-[5-(2-oxo-1,3-oxazolidin-3-yl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-3-carboxamide
CID 133325201
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-methoxyphenyl)pyridine-3-carboxamide
CID 84574700
7-nitro-2-(2-nitrophenyl)-3,4-dihydro-1H-isoquinoline
CID 133350232
(2-hydroxyphenyl)-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 136513963
propan-2-yl 2-(7-ethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyridine-3-carboxylate
CID 133469086

Frequently Asked Questions

What is the IUPAC name of N-methyl-2-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)pyridine-3-carboxamide?
The IUPAC name of N-methyl-2-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)pyridine-3-carboxamide (CID 133350124) is N-methyl-2-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)pyridine-3-carboxamide.
What is the SMILES notation for N-methyl-2-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)pyridine-3-carboxamide?
The canonical SMILES for N-methyl-2-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)pyridine-3-carboxamide is CNC(=O)c1cccnc1N1CCc2ccc([N+](=O)[O-])cc2C1.
What is the InChIKey of N-methyl-2-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)pyridine-3-carboxamide?
The InChIKey is QDXBJOVIOUUXCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O3/c1-17-16(21)14-3-2-7-18-15(14)19-8-6-11-4-5-13(20(22)23)9-12(11)10-19/h2-5,7,9H,6,8,10H2,1H3,(H,17,21).
What are the key properties of N-methyl-2-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)pyridine-3-carboxamide?
N-methyl-2-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)pyridine-3-carboxamide has a molecular weight of 312.33 g/mol, XLogP of 1.91, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)pyridine-3-carboxamide is sourced from PubChem (CID 133350124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).