(5-nitroquinolin-8-yl) 2-[(2-amino-4-methylpentanoyl)amino]propaneperoxoate;hydrochloride

C18H23ClN4O6 — CID 146455539

IUPAC(5-nitroquinolin-8-yl) 2-[(2-amino-4-methylpentanoyl)amino]propaneperoxoate;hydrochloride
SMILESCC(C)CC(N)C(=O)NC(C)C(=O)OOc1ccc([N+](=O)[O-])c2cccnc12.Cl
InChIInChI=1S/C18H22N4O6.ClH/c1-10(2)9-13(19)17(23)21-11(3)18(24)28-27-15-7-6-14(22(25)26)12-5-4-8-20-16(12)15;/h4-8,10-11,13H,9,19H2,1-3H3,(H,21,23);1H
InChIKeyWQSVXTZFRUZQKK-UHFFFAOYSA-N
MW426.86 g/mol
LogP2.28
Rot. Bonds8

About (5-nitroquinolin-8-yl) 2-[(2-amino-4-methylpentanoyl)amino]propaneperoxoate;hydrochloride

(5-nitroquinolin-8-yl) 2-[(2-amino-4-methylpentanoyl)amino]propaneperoxoate;hydrochloride (PubChem CID 146455539) has the molecular formula C18H23ClN4O6 and a molecular weight of 426.86 g/mol. Its IUPAC name is (5-nitroquinolin-8-yl) 2-[(2-amino-4-methylpentanoyl)amino]propaneperoxoate;hydrochloride.

Molecular Properties

Compound Name(5-nitroquinolin-8-yl) 2-[(2-amino-4-methylpentanoyl)amino]propaneperoxoate;hydrochloride
PubChem CID146455539
Molecular FormulaC18H23ClN4O6
Molecular Weight426.86 g/mol
Exact Mass426.13
IUPAC Name(5-nitroquinolin-8-yl) 2-[(2-amino-4-methylpentanoyl)amino]propaneperoxoate;hydrochloride
SMILESCC(C)CC(N)C(=O)NC(C)C(=O)OOc1ccc([N+](=O)[O-])c2cccnc12.Cl
InChIInChI=1S/C18H22N4O6.ClH/c1-10(2)9-13(19)17(23)21-11(3)18(24)28-27-15-7-6-14(22(25)26)12-5-4-8-20-16(12)15;/h4-8,10-11,13H,9,19H2,1-3H3,(H,21,23);1H
InChIKeyWQSVXTZFRUZQKK-UHFFFAOYSA-N
XLogP2.28
TPSA146.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.86
LogP ≤ 52.28
H-Bond Donors ≤ 52
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'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze (5-nitroquinolin-8-yl) 2-[(2-amino-4-methylpentanoyl)amino]propaneperoxoate;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-2-(5-nitroquinolin-8-yl)oxyacetate;hydrochloride
CID 146455537
(5-nitroquinolin-8-yl) N,N-diethylcarbamate
CID 175460748
methyl 2-(8-nitroquinolin-5-yl)oxypropanoate
CID 116524927
8-methoxy-5-nitroquinoline;nitric acid
CID 17380294
1-O-methyl 6-O-[(5-nitroquinolin-8-yl)oxymethyl] hexanedioate
CID 149115733
N'-hydroxy-2-(5-nitroquinolin-8-yl)oxyethanimidamide
CID 71320044
8-(2-chloroethoxy)-5-nitroquinoline
CID 60863321
ethyl 3-(5-nitroquinolin-8-yl)oxypropanoate
CID 60865673
2-methyl-N-[4-(5-nitroquinolin-8-yl)oxyphenyl]propanamide
CID 133429749
(5-nitroquinolin-8-yl) 2-methylprop-2-enoate
CID 19748562
N-[2-(5-nitroquinolin-8-yl)oxyethyl]propan-1-amine
CID 60863686
2-[methyl-(5-nitroquinolin-8-yl)oxycarbonylamino]acetic acid
CID 146455566

Frequently Asked Questions

What is the IUPAC name of (5-nitroquinolin-8-yl) 2-[(2-amino-4-methylpentanoyl)amino]propaneperoxoate;hydrochloride?
The IUPAC name of (5-nitroquinolin-8-yl) 2-[(2-amino-4-methylpentanoyl)amino]propaneperoxoate;hydrochloride (CID 146455539) is (5-nitroquinolin-8-yl) 2-[(2-amino-4-methylpentanoyl)amino]propaneperoxoate;hydrochloride.
What is the SMILES notation for (5-nitroquinolin-8-yl) 2-[(2-amino-4-methylpentanoyl)amino]propaneperoxoate;hydrochloride?
The canonical SMILES for (5-nitroquinolin-8-yl) 2-[(2-amino-4-methylpentanoyl)amino]propaneperoxoate;hydrochloride is CC(C)CC(N)C(=O)NC(C)C(=O)OOc1ccc([N+](=O)[O-])c2cccnc12.Cl.
What is the InChIKey of (5-nitroquinolin-8-yl) 2-[(2-amino-4-methylpentanoyl)amino]propaneperoxoate;hydrochloride?
The InChIKey is WQSVXTZFRUZQKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O6.ClH/c1-10(2)9-13(19)17(23)21-11(3)18(24)28-27-15-7-6-14(22(25)26)12-5-4-8-20-16(12)15;/h4-8,10-11,13H,9,19H2,1-3H3,(H,21,23);1H.
What are the key properties of (5-nitroquinolin-8-yl) 2-[(2-amino-4-methylpentanoyl)amino]propaneperoxoate;hydrochloride?
(5-nitroquinolin-8-yl) 2-[(2-amino-4-methylpentanoyl)amino]propaneperoxoate;hydrochloride has a molecular weight of 426.86 g/mol, XLogP of 2.28, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5-nitroquinolin-8-yl) 2-[(2-amino-4-methylpentanoyl)amino]propaneperoxoate;hydrochloride is sourced from PubChem (CID 146455539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).