2-methyl-4-[4-(5-nitroquinolin-8-yl)piperazin-1-yl]quinoline

C23H21N5O2 — CID 2885420

IUPAC2-methyl-4-[4-(5-nitroquinolin-8-yl)piperazin-1-yl]quinoline
SMILESCc1cc(N2CCN(c3ccc([N+](=O)[O-])c4cccnc34)CC2)c2ccccc2n1
InChIInChI=1S/C23H21N5O2/c1-16-15-22(17-5-2-3-7-19(17)25-16)27-13-11-26(12-14-27)21-9-8-20(28(29)30)18-6-4-10-24-23(18)21/h2-10,15H,11-14H2,1H3
InChIKeyBDDPXUZRHMQXHU-UHFFFAOYSA-N
MW399.45 g/mol
LogP4.33
Rot. Bonds3

About 2-methyl-4-[4-(5-nitroquinolin-8-yl)piperazin-1-yl]quinoline

2-methyl-4-[4-(5-nitroquinolin-8-yl)piperazin-1-yl]quinoline (PubChem CID 2885420) has the molecular formula C23H21N5O2 and a molecular weight of 399.45 g/mol. Its IUPAC name is 2-methyl-4-[4-(5-nitroquinolin-8-yl)piperazin-1-yl]quinoline.

Molecular Properties

Compound Name2-methyl-4-[4-(5-nitroquinolin-8-yl)piperazin-1-yl]quinoline
PubChem CID2885420
Molecular FormulaC23H21N5O2
Molecular Weight399.45 g/mol
Exact Mass399.17
IUPAC Name2-methyl-4-[4-(5-nitroquinolin-8-yl)piperazin-1-yl]quinoline
SMILESCc1cc(N2CCN(c3ccc([N+](=O)[O-])c4cccnc34)CC2)c2ccccc2n1
InChIInChI=1S/C23H21N5O2/c1-16-15-22(17-5-2-3-7-19(17)25-16)27-13-11-26(12-14-27)21-9-8-20(28(29)30)18-6-4-10-24-23(18)21/h2-10,15H,11-14H2,1H3
InChIKeyBDDPXUZRHMQXHU-UHFFFAOYSA-N
XLogP4.33
TPSA75.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 54.33
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 2-methyl-4-[4-(5-nitroquinolin-8-yl)piperazin-1-yl]quinoline?
The IUPAC name of 2-methyl-4-[4-(5-nitroquinolin-8-yl)piperazin-1-yl]quinoline (CID 2885420) is 2-methyl-4-[4-(5-nitroquinolin-8-yl)piperazin-1-yl]quinoline.
What is the SMILES notation for 2-methyl-4-[4-(5-nitroquinolin-8-yl)piperazin-1-yl]quinoline?
The canonical SMILES for 2-methyl-4-[4-(5-nitroquinolin-8-yl)piperazin-1-yl]quinoline is Cc1cc(N2CCN(c3ccc([N+](=O)[O-])c4cccnc34)CC2)c2ccccc2n1.
What is the InChIKey of 2-methyl-4-[4-(5-nitroquinolin-8-yl)piperazin-1-yl]quinoline?
The InChIKey is BDDPXUZRHMQXHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O2/c1-16-15-22(17-5-2-3-7-19(17)25-16)27-13-11-26(12-14-27)21-9-8-20(28(29)30)18-6-4-10-24-23(18)21/h2-10,15H,11-14H2,1H3.
What are the key properties of 2-methyl-4-[4-(5-nitroquinolin-8-yl)piperazin-1-yl]quinoline?
2-methyl-4-[4-(5-nitroquinolin-8-yl)piperazin-1-yl]quinoline has a molecular weight of 399.45 g/mol, XLogP of 4.33, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[4-(5-nitroquinolin-8-yl)piperazin-1-yl]quinoline is sourced from PubChem (CID 2885420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).