3-[4-[4-(4-methylpiperazin-1-yl)anilino]quinolin-6-yl]phenol

C26H26N4O — CID 11611254

IUPAC3-[4-[4-(4-methylpiperazin-1-yl)anilino]quinolin-6-yl]phenol
SMILESCN1CCN(c2ccc(Nc3ccnc4ccc(-c5cccc(O)c5)cc34)cc2)CC1
InChIInChI=1S/C26H26N4O/c1-29-13-15-30(16-14-29)22-8-6-21(7-9-22)28-26-11-12-27-25-10-5-20(18-24(25)26)19-3-2-4-23(31)17-19/h2-12,17-18,31H,13-16H2,1H3,(H,27,28)
InChIKeyXYJMXQANVPHLLT-UHFFFAOYSA-N
MW410.52 g/mol
LogP5.10
Rot. Bonds4

About 3-[4-[4-(4-methylpiperazin-1-yl)anilino]quinolin-6-yl]phenol

3-[4-[4-(4-methylpiperazin-1-yl)anilino]quinolin-6-yl]phenol (PubChem CID 11611254) has the molecular formula C26H26N4O and a molecular weight of 410.52 g/mol. Its IUPAC name is 3-[4-[4-(4-methylpiperazin-1-yl)anilino]quinolin-6-yl]phenol.

Molecular Properties

Compound Name3-[4-[4-(4-methylpiperazin-1-yl)anilino]quinolin-6-yl]phenol
PubChem CID11611254
Molecular FormulaC26H26N4O
Molecular Weight410.52 g/mol
Exact Mass410.21
IUPAC Name3-[4-[4-(4-methylpiperazin-1-yl)anilino]quinolin-6-yl]phenol
SMILESCN1CCN(c2ccc(Nc3ccnc4ccc(-c5cccc(O)c5)cc34)cc2)CC1
InChIInChI=1S/C26H26N4O/c1-29-13-15-30(16-14-29)22-8-6-21(7-9-22)28-26-11-12-27-25-10-5-20(18-24(25)26)19-3-2-4-23(31)17-19/h2-12,17-18,31H,13-16H2,1H3,(H,27,28)
InChIKeyXYJMXQANVPHLLT-UHFFFAOYSA-N
XLogP5.10
TPSA51.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.52
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

6-(2-fluorophenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]quinolin-4-amine
CID 11640212
3-[4-[4-[4-(4-methylpiperazin-1-yl)anilino]quinolin-6-yl]phenyl]propanoic acid
CID 11525592
N-[4-(4-cyclopentylpiperazin-1-yl)phenyl]-6-phenylquinolin-4-amine
CID 68936358
4-(4-anilinoquinolin-6-yl)phenol
CID 122181968
N-[4-(4-cyclopentylpiperazin-1-yl)phenyl]-6-(4-methoxyphenyl)quinolin-4-amine
CID 68933020
2-[4-(4-piperazin-1-ylanilino)quinolin-6-yl]benzonitrile
CID 91194952
3-[(7-chloroquinolin-4-yl)amino]-5-(4-methylpiperazin-1-yl)phenol
CID 53250970
6-(4-isocyanophenyl)-N-[4-(1-methylpiperidin-4-yl)phenyl]quinolin-4-amine
CID 59834744
N-[4-(4-methylpiperazin-4-ium-1-yl)phenyl]quinolin-4-amine
CID 6990065
2-methyl-4-[4-(4-methylpiperazin-1-yl)anilino]quinoline-6-carboxylic acid
CID 7138021
N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-6-(1H-indol-4-yl)quinolin-4-amine
CID 68932914
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-(3-morpholin-4-ylphenyl)quinolin-4-amine
CID 118364941

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(4-methylpiperazin-1-yl)anilino]quinolin-6-yl]phenol?
The IUPAC name of 3-[4-[4-(4-methylpiperazin-1-yl)anilino]quinolin-6-yl]phenol (CID 11611254) is 3-[4-[4-(4-methylpiperazin-1-yl)anilino]quinolin-6-yl]phenol.
What is the SMILES notation for 3-[4-[4-(4-methylpiperazin-1-yl)anilino]quinolin-6-yl]phenol?
The canonical SMILES for 3-[4-[4-(4-methylpiperazin-1-yl)anilino]quinolin-6-yl]phenol is CN1CCN(c2ccc(Nc3ccnc4ccc(-c5cccc(O)c5)cc34)cc2)CC1.
What is the InChIKey of 3-[4-[4-(4-methylpiperazin-1-yl)anilino]quinolin-6-yl]phenol?
The InChIKey is XYJMXQANVPHLLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O/c1-29-13-15-30(16-14-29)22-8-6-21(7-9-22)28-26-11-12-27-25-10-5-20(18-24(25)26)19-3-2-4-23(31)17-19/h2-12,17-18,31H,13-16H2,1H3,(H,27,28).
What are the key properties of 3-[4-[4-(4-methylpiperazin-1-yl)anilino]quinolin-6-yl]phenol?
3-[4-[4-(4-methylpiperazin-1-yl)anilino]quinolin-6-yl]phenol has a molecular weight of 410.52 g/mol, XLogP of 5.10, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(4-methylpiperazin-1-yl)anilino]quinolin-6-yl]phenol is sourced from PubChem (CID 11611254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).