(4-nitrophenyl) 4-(2-methylquinolin-4-yl)piperazine-1-carboxylate

C21H20N4O4 — CID 46829224

IUPAC(4-nitrophenyl) 4-(2-methylquinolin-4-yl)piperazine-1-carboxylate
SMILESCc1cc(N2CCN(C(=O)Oc3ccc([N+](=O)[O-])cc3)CC2)c2ccccc2n1
InChIInChI=1S/C21H20N4O4/c1-15-14-20(18-4-2-3-5-19(18)22-15)23-10-12-24(13-11-23)21(26)29-17-8-6-16(7-9-17)25(27)28/h2-9,14H,10-13H2,1H3
InChIKeyMJCKCSRESUVXIX-UHFFFAOYSA-N
MW392.42 g/mol
LogP3.77
Rot. Bonds3

About (4-nitrophenyl) 4-(2-methylquinolin-4-yl)piperazine-1-carboxylate

(4-nitrophenyl) 4-(2-methylquinolin-4-yl)piperazine-1-carboxylate (PubChem CID 46829224) has the molecular formula C21H20N4O4 and a molecular weight of 392.42 g/mol. Its IUPAC name is (4-nitrophenyl) 4-(2-methylquinolin-4-yl)piperazine-1-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl) 4-(2-methylquinolin-4-yl)piperazine-1-carboxylate
PubChem CID46829224
Molecular FormulaC21H20N4O4
Molecular Weight392.42 g/mol
Exact Mass392.15
IUPAC Name(4-nitrophenyl) 4-(2-methylquinolin-4-yl)piperazine-1-carboxylate
SMILESCc1cc(N2CCN(C(=O)Oc3ccc([N+](=O)[O-])cc3)CC2)c2ccccc2n1
InChIInChI=1S/C21H20N4O4/c1-15-14-20(18-4-2-3-5-19(18)22-15)23-10-12-24(13-11-23)21(26)29-17-8-6-16(7-9-17)25(27)28/h2-9,14H,10-13H2,1H3
InChIKeyMJCKCSRESUVXIX-UHFFFAOYSA-N
XLogP3.77
TPSA88.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.42
LogP ≤ 53.77
H-Bond Donors ≤ 50
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'}

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Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) 4-(2-methylquinolin-4-yl)piperazine-1-carboxylate?
The IUPAC name of (4-nitrophenyl) 4-(2-methylquinolin-4-yl)piperazine-1-carboxylate (CID 46829224) is (4-nitrophenyl) 4-(2-methylquinolin-4-yl)piperazine-1-carboxylate.
What is the SMILES notation for (4-nitrophenyl) 4-(2-methylquinolin-4-yl)piperazine-1-carboxylate?
The canonical SMILES for (4-nitrophenyl) 4-(2-methylquinolin-4-yl)piperazine-1-carboxylate is Cc1cc(N2CCN(C(=O)Oc3ccc([N+](=O)[O-])cc3)CC2)c2ccccc2n1.
What is the InChIKey of (4-nitrophenyl) 4-(2-methylquinolin-4-yl)piperazine-1-carboxylate?
The InChIKey is MJCKCSRESUVXIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O4/c1-15-14-20(18-4-2-3-5-19(18)22-15)23-10-12-24(13-11-23)21(26)29-17-8-6-16(7-9-17)25(27)28/h2-9,14H,10-13H2,1H3.
What are the key properties of (4-nitrophenyl) 4-(2-methylquinolin-4-yl)piperazine-1-carboxylate?
(4-nitrophenyl) 4-(2-methylquinolin-4-yl)piperazine-1-carboxylate has a molecular weight of 392.42 g/mol, XLogP of 3.77, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) 4-(2-methylquinolin-4-yl)piperazine-1-carboxylate is sourced from PubChem (CID 46829224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).