(3-chlorophenyl)-[4-(2-methyl-8-nitroquinolin-4-yl)piperazin-1-yl]methanone

C21H19ClN4O3 — CID 133436520

IUPAC(3-chlorophenyl)-[4-(2-methyl-8-nitroquinolin-4-yl)piperazin-1-yl]methanone
SMILESCc1cc(N2CCN(C(=O)c3cccc(Cl)c3)CC2)c2cccc([N+](=O)[O-])c2n1
InChIInChI=1S/C21H19ClN4O3/c1-14-12-19(17-6-3-7-18(26(28)29)20(17)23-14)24-8-10-25(11-9-24)21(27)15-4-2-5-16(22)13-15/h2-7,12-13H,8-11H2,1H3
InChIKeyVPSNRUYHBHPYFT-UHFFFAOYSA-N
MW410.86 g/mol
LogP4.07
Rot. Bonds3

About (3-chlorophenyl)-[4-(2-methyl-8-nitroquinolin-4-yl)piperazin-1-yl]methanone

(3-chlorophenyl)-[4-(2-methyl-8-nitroquinolin-4-yl)piperazin-1-yl]methanone (PubChem CID 133436520) has the molecular formula C21H19ClN4O3 and a molecular weight of 410.86 g/mol. Its IUPAC name is (3-chlorophenyl)-[4-(2-methyl-8-nitroquinolin-4-yl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(3-chlorophenyl)-[4-(2-methyl-8-nitroquinolin-4-yl)piperazin-1-yl]methanone
PubChem CID133436520
Molecular FormulaC21H19ClN4O3
Molecular Weight410.86 g/mol
Exact Mass410.11
IUPAC Name(3-chlorophenyl)-[4-(2-methyl-8-nitroquinolin-4-yl)piperazin-1-yl]methanone
SMILESCc1cc(N2CCN(C(=O)c3cccc(Cl)c3)CC2)c2cccc([N+](=O)[O-])c2n1
InChIInChI=1S/C21H19ClN4O3/c1-14-12-19(17-6-3-7-18(26(28)29)20(17)23-14)24-8-10-25(11-9-24)21(27)15-4-2-5-16(22)13-15/h2-7,12-13H,8-11H2,1H3
InChIKeyVPSNRUYHBHPYFT-UHFFFAOYSA-N
XLogP4.07
TPSA79.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.86
LogP ≤ 54.07
H-Bond Donors ≤ 50
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

(3-fluoro-4-methylphenyl)-[4-(2-methyl-8-nitroquinolin-4-yl)piperazin-1-yl]methanone
CID 133436807
1-[4-(2-methyl-8-nitroquinolin-4-yl)piperazin-1-yl]propan-1-one
CID 133437095
furan-2-yl-[4-(2-methyl-8-nitroquinolin-4-yl)piperazin-1-yl]methanone
CID 133436195
2-(dimethylamino)-1-[4-(2-methyl-8-nitroquinolin-4-yl)piperazin-1-yl]ethanone
CID 133436628
cyclohexyl-[4-(2-methyl-8-nitroquinolin-4-yl)piperazin-1-yl]methanone
CID 133436939
cyclopropyl-[4-(2-methyl-8-nitroquinolin-4-yl)-1,4-diazepan-1-yl]methanone
CID 133499155
2-methyl-1-[4-(2-methyl-8-nitroquinolin-4-yl)piperazin-1-yl]propan-2-ol
CID 133437109
1-(2-methyl-8-nitroquinolin-4-yl)azetidine-3-carboxylic acid
CID 122064463
methyl 1-(2-methyl-8-nitroquinolin-4-yl)piperidine-4-carboxylate
CID 75497619
3-methyl-1-(2-methyl-8-nitroquinolin-4-yl)pyrrolidine-3-carboxylic acid
CID 122052514
3-[[4-(2-methyl-8-nitroquinolin-4-yl)piperazin-1-yl]methyl]phenol
CID 133437075
(4-methoxyphenyl)-[1-(2-methyl-8-nitroquinolin-4-yl)piperidin-4-yl]methanone
CID 133436464

Frequently Asked Questions

What is the IUPAC name of (3-chlorophenyl)-[4-(2-methyl-8-nitroquinolin-4-yl)piperazin-1-yl]methanone?
The IUPAC name of (3-chlorophenyl)-[4-(2-methyl-8-nitroquinolin-4-yl)piperazin-1-yl]methanone (CID 133436520) is (3-chlorophenyl)-[4-(2-methyl-8-nitroquinolin-4-yl)piperazin-1-yl]methanone.
What is the SMILES notation for (3-chlorophenyl)-[4-(2-methyl-8-nitroquinolin-4-yl)piperazin-1-yl]methanone?
The canonical SMILES for (3-chlorophenyl)-[4-(2-methyl-8-nitroquinolin-4-yl)piperazin-1-yl]methanone is Cc1cc(N2CCN(C(=O)c3cccc(Cl)c3)CC2)c2cccc([N+](=O)[O-])c2n1.
What is the InChIKey of (3-chlorophenyl)-[4-(2-methyl-8-nitroquinolin-4-yl)piperazin-1-yl]methanone?
The InChIKey is VPSNRUYHBHPYFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN4O3/c1-14-12-19(17-6-3-7-18(26(28)29)20(17)23-14)24-8-10-25(11-9-24)21(27)15-4-2-5-16(22)13-15/h2-7,12-13H,8-11H2,1H3.
What are the key properties of (3-chlorophenyl)-[4-(2-methyl-8-nitroquinolin-4-yl)piperazin-1-yl]methanone?
(3-chlorophenyl)-[4-(2-methyl-8-nitroquinolin-4-yl)piperazin-1-yl]methanone has a molecular weight of 410.86 g/mol, XLogP of 4.07, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chlorophenyl)-[4-(2-methyl-8-nitroquinolin-4-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 133436520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).