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

C21H22N4O3 — CID 133437075

IUPAC3-[[4-(2-methyl-8-nitroquinolin-4-yl)piperazin-1-yl]methyl]phenol
SMILESCc1cc(N2CCN(Cc3cccc(O)c3)CC2)c2cccc([N+](=O)[O-])c2n1
InChIInChI=1S/C21H22N4O3/c1-15-12-20(18-6-3-7-19(25(27)28)21(18)22-15)24-10-8-23(9-11-24)14-16-4-2-5-17(26)13-16/h2-7,12-13,26H,8-11,14H2,1H3
InChIKeyFEUJAFMVRGXBJU-UHFFFAOYSA-N
MW378.43 g/mol
LogP3.48
Rot. Bonds4

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

3-[[4-(2-methyl-8-nitroquinolin-4-yl)piperazin-1-yl]methyl]phenol (PubChem CID 133437075) has the molecular formula C21H22N4O3 and a molecular weight of 378.43 g/mol. Its IUPAC name is 3-[[4-(2-methyl-8-nitroquinolin-4-yl)piperazin-1-yl]methyl]phenol.

Molecular Properties

Compound Name3-[[4-(2-methyl-8-nitroquinolin-4-yl)piperazin-1-yl]methyl]phenol
PubChem CID133437075
Molecular FormulaC21H22N4O3
Molecular Weight378.43 g/mol
Exact Mass378.17
IUPAC Name3-[[4-(2-methyl-8-nitroquinolin-4-yl)piperazin-1-yl]methyl]phenol
SMILESCc1cc(N2CCN(Cc3cccc(O)c3)CC2)c2cccc([N+](=O)[O-])c2n1
InChIInChI=1S/C21H22N4O3/c1-15-12-20(18-6-3-7-19(25(27)28)21(18)22-15)24-10-8-23(9-11-24)14-16-4-2-5-17(26)13-16/h2-7,12-13,26H,8-11,14H2,1H3
InChIKeyFEUJAFMVRGXBJU-UHFFFAOYSA-N
XLogP3.48
TPSA82.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 53.48
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(2-methyl-8-nitroquinolin-4-yl)piperazin-1-yl]methyl]phenol?
The IUPAC name of 3-[[4-(2-methyl-8-nitroquinolin-4-yl)piperazin-1-yl]methyl]phenol (CID 133437075) is 3-[[4-(2-methyl-8-nitroquinolin-4-yl)piperazin-1-yl]methyl]phenol.
What is the SMILES notation for 3-[[4-(2-methyl-8-nitroquinolin-4-yl)piperazin-1-yl]methyl]phenol?
The canonical SMILES for 3-[[4-(2-methyl-8-nitroquinolin-4-yl)piperazin-1-yl]methyl]phenol is Cc1cc(N2CCN(Cc3cccc(O)c3)CC2)c2cccc([N+](=O)[O-])c2n1.
What is the InChIKey of 3-[[4-(2-methyl-8-nitroquinolin-4-yl)piperazin-1-yl]methyl]phenol?
The InChIKey is FEUJAFMVRGXBJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3/c1-15-12-20(18-6-3-7-19(25(27)28)21(18)22-15)24-10-8-23(9-11-24)14-16-4-2-5-17(26)13-16/h2-7,12-13,26H,8-11,14H2,1H3.
What are the key properties of 3-[[4-(2-methyl-8-nitroquinolin-4-yl)piperazin-1-yl]methyl]phenol?
3-[[4-(2-methyl-8-nitroquinolin-4-yl)piperazin-1-yl]methyl]phenol has a molecular weight of 378.43 g/mol, XLogP of 3.48, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(2-methyl-8-nitroquinolin-4-yl)piperazin-1-yl]methyl]phenol is sourced from PubChem (CID 133437075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).