(4-chlorophenyl)-[3-(hydroxymethyl)-4-(8-nitroquinolin-5-yl)piperazin-1-yl]methanone

C21H19ClN4O4 — CID 153475643

IUPAC(4-chlorophenyl)-[3-(hydroxymethyl)-4-(8-nitroquinolin-5-yl)piperazin-1-yl]methanone
SMILESO=C(c1ccc(Cl)cc1)N1CCN(c2ccc([N+](=O)[O-])c3ncccc23)C(CO)C1
InChIInChI=1S/C21H19ClN4O4/c22-15-5-3-14(4-6-15)21(28)24-10-11-25(16(12-24)13-27)18-7-8-19(26(29)30)20-17(18)2-1-9-23-20/h1-9,16,27H,10-13H2
InChIKeyBQDCAYALGONDQP-UHFFFAOYSA-N
MW426.86 g/mol
LogP3.12
Rot. Bonds4

About (4-chlorophenyl)-[3-(hydroxymethyl)-4-(8-nitroquinolin-5-yl)piperazin-1-yl]methanone

(4-chlorophenyl)-[3-(hydroxymethyl)-4-(8-nitroquinolin-5-yl)piperazin-1-yl]methanone (PubChem CID 153475643) has the molecular formula C21H19ClN4O4 and a molecular weight of 426.86 g/mol. Its IUPAC name is (4-chlorophenyl)-[3-(hydroxymethyl)-4-(8-nitroquinolin-5-yl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(4-chlorophenyl)-[3-(hydroxymethyl)-4-(8-nitroquinolin-5-yl)piperazin-1-yl]methanone
PubChem CID153475643
Molecular FormulaC21H19ClN4O4
Molecular Weight426.86 g/mol
Exact Mass426.11
IUPAC Name(4-chlorophenyl)-[3-(hydroxymethyl)-4-(8-nitroquinolin-5-yl)piperazin-1-yl]methanone
SMILESO=C(c1ccc(Cl)cc1)N1CCN(c2ccc([N+](=O)[O-])c3ncccc23)C(CO)C1
InChIInChI=1S/C21H19ClN4O4/c22-15-5-3-14(4-6-15)21(28)24-10-11-25(16(12-24)13-27)18-7-8-19(26(29)30)20-17(18)2-1-9-23-20/h1-9,16,27H,10-13H2
InChIKeyBQDCAYALGONDQP-UHFFFAOYSA-N
XLogP3.12
TPSA99.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.86
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (4-chlorophenyl)-[3-(hydroxymethyl)-4-(8-nitroquinolin-5-yl)piperazin-1-yl]methanone 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

1-(8-nitroquinolin-5-yl)pyrrolidine-2-carboxylic acid
CID 43449364
(3,4-dichlorophenyl)-[4-(5-nitroquinolin-8-yl)piperazin-1-yl]methanone
CID 2866417
(3S)-1-(4-fluorobenzoyl)-N-(8-nitroquinolin-5-yl)piperidine-3-carboxamide
CID 99784251
5-(3-methylpiperazin-1-yl)-8-nitroquinoline
CID 62479803
5-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-8-nitroquinoline
CID 43599189
(3,4-dimethoxyphenyl)-[4-(5-nitroquinolin-8-yl)piperazin-1-yl]methanone
CID 31662357
[4-(8-nitroquinolin-5-yl)morpholin-2-yl]methanamine
CID 114399511
3-methyl-1-(8-nitroquinolin-5-yl)pyrrolidin-3-ol
CID 103357735
4-chlorobenzoic acid;7-nitroquinolin-8-ol
CID 23620171
3-(hydroxymethyl)-4-(3-nitro-1,7-naphthyridin-4-yl)piperazine-1-carboxylic acid
CID 175186418
N-methyl-1-[1-(8-nitroquinolin-4-yl)pyrrolidin-2-yl]methanamine
CID 83067222
(8-nitroquinolin-5-yl) carbonochloridate
CID 116525781

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)-[3-(hydroxymethyl)-4-(8-nitroquinolin-5-yl)piperazin-1-yl]methanone?
The IUPAC name of (4-chlorophenyl)-[3-(hydroxymethyl)-4-(8-nitroquinolin-5-yl)piperazin-1-yl]methanone (CID 153475643) is (4-chlorophenyl)-[3-(hydroxymethyl)-4-(8-nitroquinolin-5-yl)piperazin-1-yl]methanone.
What is the SMILES notation for (4-chlorophenyl)-[3-(hydroxymethyl)-4-(8-nitroquinolin-5-yl)piperazin-1-yl]methanone?
The canonical SMILES for (4-chlorophenyl)-[3-(hydroxymethyl)-4-(8-nitroquinolin-5-yl)piperazin-1-yl]methanone is O=C(c1ccc(Cl)cc1)N1CCN(c2ccc([N+](=O)[O-])c3ncccc23)C(CO)C1.
What is the InChIKey of (4-chlorophenyl)-[3-(hydroxymethyl)-4-(8-nitroquinolin-5-yl)piperazin-1-yl]methanone?
The InChIKey is BQDCAYALGONDQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN4O4/c22-15-5-3-14(4-6-15)21(28)24-10-11-25(16(12-24)13-27)18-7-8-19(26(29)30)20-17(18)2-1-9-23-20/h1-9,16,27H,10-13H2.
What are the key properties of (4-chlorophenyl)-[3-(hydroxymethyl)-4-(8-nitroquinolin-5-yl)piperazin-1-yl]methanone?
(4-chlorophenyl)-[3-(hydroxymethyl)-4-(8-nitroquinolin-5-yl)piperazin-1-yl]methanone has a molecular weight of 426.86 g/mol, XLogP of 3.12, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)-[3-(hydroxymethyl)-4-(8-nitroquinolin-5-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 153475643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).