(4-nitrophenyl) 4-(quinolin-2-ylmethyl)piperazine-1-carboxylate

C21H20N4O4 — CID 45104860

IUPAC(4-nitrophenyl) 4-(quinolin-2-ylmethyl)piperazine-1-carboxylate
SMILESO=C(Oc1ccc([N+](=O)[O-])cc1)N1CCN(Cc2ccc3ccccc3n2)CC1
InChIInChI=1S/C21H20N4O4/c26-21(29-19-9-7-18(8-10-19)25(27)28)24-13-11-23(12-14-24)15-17-6-5-16-3-1-2-4-20(16)22-17/h1-10H,11-15H2
InChIKeyOCSRDWUUZPIFLH-UHFFFAOYSA-N
MW392.42 g/mol
LogP3.46
Rot. Bonds4

About (4-nitrophenyl) 4-(quinolin-2-ylmethyl)piperazine-1-carboxylate

(4-nitrophenyl) 4-(quinolin-2-ylmethyl)piperazine-1-carboxylate (PubChem CID 45104860) has the molecular formula C21H20N4O4 and a molecular weight of 392.42 g/mol. Its IUPAC name is (4-nitrophenyl) 4-(quinolin-2-ylmethyl)piperazine-1-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl) 4-(quinolin-2-ylmethyl)piperazine-1-carboxylate
PubChem CID45104860
Molecular FormulaC21H20N4O4
Molecular Weight392.42 g/mol
Exact Mass392.15
IUPAC Name(4-nitrophenyl) 4-(quinolin-2-ylmethyl)piperazine-1-carboxylate
SMILESO=C(Oc1ccc([N+](=O)[O-])cc1)N1CCN(Cc2ccc3ccccc3n2)CC1
InChIInChI=1S/C21H20N4O4/c26-21(29-19-9-7-18(8-10-19)25(27)28)24-13-11-23(12-14-24)15-17-6-5-16-3-1-2-4-20(16)22-17/h1-10H,11-15H2
InChIKeyOCSRDWUUZPIFLH-UHFFFAOYSA-N
XLogP3.46
TPSA88.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.42
LogP ≤ 53.46
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-(quinolin-2-ylmethyl)piperazine-1-carboxylate?
The IUPAC name of (4-nitrophenyl) 4-(quinolin-2-ylmethyl)piperazine-1-carboxylate (CID 45104860) is (4-nitrophenyl) 4-(quinolin-2-ylmethyl)piperazine-1-carboxylate.
What is the SMILES notation for (4-nitrophenyl) 4-(quinolin-2-ylmethyl)piperazine-1-carboxylate?
The canonical SMILES for (4-nitrophenyl) 4-(quinolin-2-ylmethyl)piperazine-1-carboxylate is O=C(Oc1ccc([N+](=O)[O-])cc1)N1CCN(Cc2ccc3ccccc3n2)CC1.
What is the InChIKey of (4-nitrophenyl) 4-(quinolin-2-ylmethyl)piperazine-1-carboxylate?
The InChIKey is OCSRDWUUZPIFLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O4/c26-21(29-19-9-7-18(8-10-19)25(27)28)24-13-11-23(12-14-24)15-17-6-5-16-3-1-2-4-20(16)22-17/h1-10H,11-15H2.
What are the key properties of (4-nitrophenyl) 4-(quinolin-2-ylmethyl)piperazine-1-carboxylate?
(4-nitrophenyl) 4-(quinolin-2-ylmethyl)piperazine-1-carboxylate has a molecular weight of 392.42 g/mol, XLogP of 3.46, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) 4-(quinolin-2-ylmethyl)piperazine-1-carboxylate is sourced from PubChem (CID 45104860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).