4-[4-[6-(4-phenylpiperazin-1-yl)hexyl]piperazin-1-yl]quinoline

C29H39N5 — CID 11539823

IUPAC4-[4-[6-(4-phenylpiperazin-1-yl)hexyl]piperazin-1-yl]quinoline
SMILESc1ccc(N2CCN(CCCCCCN3CCN(c4ccnc5ccccc45)CC3)CC2)cc1
InChIInChI=1S/C29H39N5/c1(8-16-31-18-22-33(23-19-31)26-10-4-3-5-11-26)2-9-17-32-20-24-34(25-21-32)29-14-15-30-28-13-7-6-12-27(28)29/h3-7,10-15H,1-2,8-9,16-25H2
InChIKeyAEQHEVDDTLOOMD-UHFFFAOYSA-N
MW457.67 g/mol
LogP4.74
Rot. Bonds9

About 4-[4-[6-(4-phenylpiperazin-1-yl)hexyl]piperazin-1-yl]quinoline

4-[4-[6-(4-phenylpiperazin-1-yl)hexyl]piperazin-1-yl]quinoline (PubChem CID 11539823) has the molecular formula C29H39N5 and a molecular weight of 457.67 g/mol. Its IUPAC name is 4-[4-[6-(4-phenylpiperazin-1-yl)hexyl]piperazin-1-yl]quinoline.

Molecular Properties

Compound Name4-[4-[6-(4-phenylpiperazin-1-yl)hexyl]piperazin-1-yl]quinoline
PubChem CID11539823
Molecular FormulaC29H39N5
Molecular Weight457.67 g/mol
Exact Mass457.32
IUPAC Name4-[4-[6-(4-phenylpiperazin-1-yl)hexyl]piperazin-1-yl]quinoline
SMILESc1ccc(N2CCN(CCCCCCN3CCN(c4ccnc5ccccc45)CC3)CC2)cc1
InChIInChI=1S/C29H39N5/c1(8-16-31-18-22-33(23-19-31)26-10-4-3-5-11-26)2-9-17-32-20-24-34(25-21-32)29-14-15-30-28-13-7-6-12-27(28)29/h3-7,10-15H,1-2,8-9,16-25H2
InChIKeyAEQHEVDDTLOOMD-UHFFFAOYSA-N
XLogP4.74
TPSA25.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.67
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[6-(4-phenylpiperazin-1-yl)hexyl]piperazin-1-yl]quinoline?
The IUPAC name of 4-[4-[6-(4-phenylpiperazin-1-yl)hexyl]piperazin-1-yl]quinoline (CID 11539823) is 4-[4-[6-(4-phenylpiperazin-1-yl)hexyl]piperazin-1-yl]quinoline.
What is the SMILES notation for 4-[4-[6-(4-phenylpiperazin-1-yl)hexyl]piperazin-1-yl]quinoline?
The canonical SMILES for 4-[4-[6-(4-phenylpiperazin-1-yl)hexyl]piperazin-1-yl]quinoline is c1ccc(N2CCN(CCCCCCN3CCN(c4ccnc5ccccc45)CC3)CC2)cc1.
What is the InChIKey of 4-[4-[6-(4-phenylpiperazin-1-yl)hexyl]piperazin-1-yl]quinoline?
The InChIKey is AEQHEVDDTLOOMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N5/c1(8-16-31-18-22-33(23-19-31)26-10-4-3-5-11-26)2-9-17-32-20-24-34(25-21-32)29-14-15-30-28-13-7-6-12-27(28)29/h3-7,10-15H,1-2,8-9,16-25H2.
What are the key properties of 4-[4-[6-(4-phenylpiperazin-1-yl)hexyl]piperazin-1-yl]quinoline?
4-[4-[6-(4-phenylpiperazin-1-yl)hexyl]piperazin-1-yl]quinoline has a molecular weight of 457.67 g/mol, XLogP of 4.74, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[6-(4-phenylpiperazin-1-yl)hexyl]piperazin-1-yl]quinoline is sourced from PubChem (CID 11539823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).