methyl 6-[[3-(dimethylamino)spiro[3.3]heptan-1-yl]amino]-5-nitropyridine-2-carboxylate

C16H22N4O4 — CID 126836093

IUPACmethyl 6-[[3-(dimethylamino)spiro[3.3]heptan-1-yl]amino]-5-nitropyridine-2-carboxylate
SMILESCOC(=O)c1ccc([N+](=O)[O-])c(NC2CC(N(C)C)C23CCC3)n1
InChIInChI=1S/C16H22N4O4/c1-19(2)13-9-12(16(13)7-4-8-16)18-14-11(20(22)23)6-5-10(17-14)15(21)24-3/h5-6,12-13H,4,7-9H2,1-3H3,(H,17,18)
InChIKeyTWMBFQIHELPCSK-UHFFFAOYSA-N
MW334.38 g/mol
LogP2.06
Rot. Bonds5

About methyl 6-[[3-(dimethylamino)spiro[3.3]heptan-1-yl]amino]-5-nitropyridine-2-carboxylate

methyl 6-[[3-(dimethylamino)spiro[3.3]heptan-1-yl]amino]-5-nitropyridine-2-carboxylate (PubChem CID 126836093) has the molecular formula C16H22N4O4 and a molecular weight of 334.38 g/mol. Its IUPAC name is methyl 6-[[3-(dimethylamino)spiro[3.3]heptan-1-yl]amino]-5-nitropyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-[[3-(dimethylamino)spiro[3.3]heptan-1-yl]amino]-5-nitropyridine-2-carboxylate
PubChem CID126836093
Molecular FormulaC16H22N4O4
Molecular Weight334.38 g/mol
Exact Mass334.16
IUPAC Namemethyl 6-[[3-(dimethylamino)spiro[3.3]heptan-1-yl]amino]-5-nitropyridine-2-carboxylate
SMILESCOC(=O)c1ccc([N+](=O)[O-])c(NC2CC(N(C)C)C23CCC3)n1
InChIInChI=1S/C16H22N4O4/c1-19(2)13-9-12(16(13)7-4-8-16)18-14-11(20(22)23)6-5-10(17-14)15(21)24-3/h5-6,12-13H,4,7-9H2,1-3H3,(H,17,18)
InChIKeyTWMBFQIHELPCSK-UHFFFAOYSA-N
XLogP2.06
TPSA97.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 52.06
H-Bond Donors ≤ 51
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

methyl 6-[(3-methylcyclohexyl)amino]-5-nitropyridine-2-carboxylate
CID 114403615
methyl 5-nitro-6-(oxan-4-ylamino)pyridine-2-carboxylate
CID 114403697
methyl 5-nitro-6-(thiolan-2-ylmethylamino)pyridine-2-carboxylate
CID 114404332
methyl 6-[1-(dimethylamino)propan-2-ylamino]-5-nitropyridine-2-carboxylate
CID 114404408
methyl 6-[2-(diethylamino)ethylamino]-5-nitropyridine-2-carboxylate
CID 114403410
methyl 5-nitro-6-(2-sulfamoylethylamino)pyridine-2-carboxylate
CID 114403662
methyl 6-(3-methylbutylamino)-5-nitropyridine-2-carboxylate
CID 114403439
methyl 6-(3-bromoanilino)-5-nitropyridine-2-carboxylate
CID 114403475
methyl 6-[(1-hydroxy-3-methylbutan-2-yl)amino]-5-nitropyridine-2-carboxylate
CID 114404287
methyl 6-methylsulfanyl-5-nitropyridine-2-carboxylate
CID 114404806
6-[(3,3-dimethylcyclohexyl)amino]-5-nitropyridine-2-carboxylic acid
CID 114404359
methyl 6-(1-methylsulfonylpropan-2-ylamino)-5-nitropyridine-2-carboxylate
CID 114404218

Frequently Asked Questions

What is the IUPAC name of methyl 6-[[3-(dimethylamino)spiro[3.3]heptan-1-yl]amino]-5-nitropyridine-2-carboxylate?
The IUPAC name of methyl 6-[[3-(dimethylamino)spiro[3.3]heptan-1-yl]amino]-5-nitropyridine-2-carboxylate (CID 126836093) is methyl 6-[[3-(dimethylamino)spiro[3.3]heptan-1-yl]amino]-5-nitropyridine-2-carboxylate.
What is the SMILES notation for methyl 6-[[3-(dimethylamino)spiro[3.3]heptan-1-yl]amino]-5-nitropyridine-2-carboxylate?
The canonical SMILES for methyl 6-[[3-(dimethylamino)spiro[3.3]heptan-1-yl]amino]-5-nitropyridine-2-carboxylate is COC(=O)c1ccc([N+](=O)[O-])c(NC2CC(N(C)C)C23CCC3)n1.
What is the InChIKey of methyl 6-[[3-(dimethylamino)spiro[3.3]heptan-1-yl]amino]-5-nitropyridine-2-carboxylate?
The InChIKey is TWMBFQIHELPCSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O4/c1-19(2)13-9-12(16(13)7-4-8-16)18-14-11(20(22)23)6-5-10(17-14)15(21)24-3/h5-6,12-13H,4,7-9H2,1-3H3,(H,17,18).
What are the key properties of methyl 6-[[3-(dimethylamino)spiro[3.3]heptan-1-yl]amino]-5-nitropyridine-2-carboxylate?
methyl 6-[[3-(dimethylamino)spiro[3.3]heptan-1-yl]amino]-5-nitropyridine-2-carboxylate has a molecular weight of 334.38 g/mol, XLogP of 2.06, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[3-(dimethylamino)spiro[3.3]heptan-1-yl]amino]-5-nitropyridine-2-carboxylate is sourced from PubChem (CID 126836093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).