N-(3-amino-4-methylpentyl)-N-methyl-6-nitro-2-oxo-1H-quinoline-4-carboxamide

C17H22N4O4 — CID 119660307

IUPACN-(3-amino-4-methylpentyl)-N-methyl-6-nitro-2-oxo-1H-quinoline-4-carboxamide
SMILESCC(C)C(N)CCN(C)C(=O)c1cc(=O)[nH]c2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C17H22N4O4/c1-10(2)14(18)6-7-20(3)17(23)13-9-16(22)19-15-5-4-11(21(24)25)8-12(13)15/h4-5,8-10,14H,6-7,18H2,1-3H3,(H,19,22)
InChIKeyWAIRYHZREIBFPS-UHFFFAOYSA-N
MW346.39 g/mol
LogP1.88
Rot. Bonds6

About N-(3-amino-4-methylpentyl)-N-methyl-6-nitro-2-oxo-1H-quinoline-4-carboxamide

N-(3-amino-4-methylpentyl)-N-methyl-6-nitro-2-oxo-1H-quinoline-4-carboxamide (PubChem CID 119660307) has the molecular formula C17H22N4O4 and a molecular weight of 346.39 g/mol. Its IUPAC name is N-(3-amino-4-methylpentyl)-N-methyl-6-nitro-2-oxo-1H-quinoline-4-carboxamide.

Molecular Properties

Compound NameN-(3-amino-4-methylpentyl)-N-methyl-6-nitro-2-oxo-1H-quinoline-4-carboxamide
PubChem CID119660307
Molecular FormulaC17H22N4O4
Molecular Weight346.39 g/mol
Exact Mass346.16
IUPAC NameN-(3-amino-4-methylpentyl)-N-methyl-6-nitro-2-oxo-1H-quinoline-4-carboxamide
SMILESCC(C)C(N)CCN(C)C(=O)c1cc(=O)[nH]c2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C17H22N4O4/c1-10(2)14(18)6-7-20(3)17(23)13-9-16(22)19-15-5-4-11(21(24)25)8-12(13)15/h4-5,8-10,14H,6-7,18H2,1-3H3,(H,19,22)
InChIKeyWAIRYHZREIBFPS-UHFFFAOYSA-N
XLogP1.88
TPSA122.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 51.88
H-Bond Donors ≤ 52
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

N-(3-amino-4-methylpentyl)-6-bromo-N-methyl-2-oxo-1H-quinoline-4-carboxamide;hydrochloride
CID 119659480
3-[2-methylpropyl-(6-nitro-2-oxo-1H-quinoline-4-carbonyl)amino]propanoic acid
CID 119190683
2-[cyclopropyl-(6-nitro-2-oxo-1H-quinoline-4-carbonyl)amino]propanoic acid
CID 119203411
N-[(2R)-2-(ethylamino)propyl]-6-nitro-2-oxo-1H-quinoline-4-carboxamide
CID 120651419
N-(3-amino-4-methylpentyl)-5-chloro-N-methyl-2-nitrobenzamide
CID 81487192
N-(3-amino-4-methylpentyl)-5-fluoro-N-methyl-2-nitrobenzamide;hydrochloride
CID 119659936
2-[(3-amino-4-methylpentyl)-methylamino]-5-nitrobenzamide
CID 115318061
N-(3-amino-4-methylpentyl)-5-methoxy-N-methyl-2-nitrobenzamide;hydrochloride
CID 119657897
N-ethyl-6-nitro-2-oxo-N-[[(3R)-oxolan-3-yl]methyl]-1H-quinoline-4-carboxamide
CID 95619761
5-[(6-nitro-2-oxo-1H-quinoline-4-carbonyl)amino]pentanoic acid
CID 119235210
N-(3-amino-4-methylpentyl)-N-methyl-5-nitrofuran-2-carboxamide;hydrochloride
CID 119658346
N-(3-amino-4-methylpentyl)-N-methyl-2-(4-nitropyrazol-1-yl)acetamide
CID 119658585

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-4-methylpentyl)-N-methyl-6-nitro-2-oxo-1H-quinoline-4-carboxamide?
The IUPAC name of N-(3-amino-4-methylpentyl)-N-methyl-6-nitro-2-oxo-1H-quinoline-4-carboxamide (CID 119660307) is N-(3-amino-4-methylpentyl)-N-methyl-6-nitro-2-oxo-1H-quinoline-4-carboxamide.
What is the SMILES notation for N-(3-amino-4-methylpentyl)-N-methyl-6-nitro-2-oxo-1H-quinoline-4-carboxamide?
The canonical SMILES for N-(3-amino-4-methylpentyl)-N-methyl-6-nitro-2-oxo-1H-quinoline-4-carboxamide is CC(C)C(N)CCN(C)C(=O)c1cc(=O)[nH]c2ccc([N+](=O)[O-])cc12.
What is the InChIKey of N-(3-amino-4-methylpentyl)-N-methyl-6-nitro-2-oxo-1H-quinoline-4-carboxamide?
The InChIKey is WAIRYHZREIBFPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O4/c1-10(2)14(18)6-7-20(3)17(23)13-9-16(22)19-15-5-4-11(21(24)25)8-12(13)15/h4-5,8-10,14H,6-7,18H2,1-3H3,(H,19,22).
What are the key properties of N-(3-amino-4-methylpentyl)-N-methyl-6-nitro-2-oxo-1H-quinoline-4-carboxamide?
N-(3-amino-4-methylpentyl)-N-methyl-6-nitro-2-oxo-1H-quinoline-4-carboxamide has a molecular weight of 346.39 g/mol, XLogP of 1.88, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-4-methylpentyl)-N-methyl-6-nitro-2-oxo-1H-quinoline-4-carboxamide is sourced from PubChem (CID 119660307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).