3-[4-[4-[4-(4-methylpiperazin-1-yl)anilino]quinolin-6-yl]phenyl]propanoic acid

C29H30N4O2 — CID 11525592

IUPAC3-[4-[4-[4-(4-methylpiperazin-1-yl)anilino]quinolin-6-yl]phenyl]propanoic acid
SMILESCN1CCN(c2ccc(Nc3ccnc4ccc(-c5ccc(CCC(=O)O)cc5)cc34)cc2)CC1
InChIInChI=1S/C29H30N4O2/c1-32-16-18-33(19-17-32)25-10-8-24(9-11-25)31-28-14-15-30-27-12-7-23(20-26(27)28)22-5-2-21(3-6-22)4-13-29(34)35/h2-3,5-12,14-15,20H,4,13,16-19H2,1H3,(H,30,31)(H,34,35)
InChIKeyJHPQIINFTGWYMR-UHFFFAOYSA-N
MW466.59 g/mol
LogP5.41
Rot. Bonds7

About 3-[4-[4-[4-(4-methylpiperazin-1-yl)anilino]quinolin-6-yl]phenyl]propanoic acid

3-[4-[4-[4-(4-methylpiperazin-1-yl)anilino]quinolin-6-yl]phenyl]propanoic acid (PubChem CID 11525592) has the molecular formula C29H30N4O2 and a molecular weight of 466.59 g/mol. Its IUPAC name is 3-[4-[4-[4-(4-methylpiperazin-1-yl)anilino]quinolin-6-yl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[4-[4-(4-methylpiperazin-1-yl)anilino]quinolin-6-yl]phenyl]propanoic acid
PubChem CID11525592
Molecular FormulaC29H30N4O2
Molecular Weight466.59 g/mol
Exact Mass466.24
IUPAC Name3-[4-[4-[4-(4-methylpiperazin-1-yl)anilino]quinolin-6-yl]phenyl]propanoic acid
SMILESCN1CCN(c2ccc(Nc3ccnc4ccc(-c5ccc(CCC(=O)O)cc5)cc34)cc2)CC1
InChIInChI=1S/C29H30N4O2/c1-32-16-18-33(19-17-32)25-10-8-24(9-11-25)31-28-14-15-30-27-12-7-23(20-26(27)28)22-5-2-21(3-6-22)4-13-29(34)35/h2-3,5-12,14-15,20H,4,13,16-19H2,1H3,(H,30,31)(H,34,35)
InChIKeyJHPQIINFTGWYMR-UHFFFAOYSA-N
XLogP5.41
TPSA68.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.59
LogP ≤ 55.41
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

3-[4-[4-(4-methylpiperazin-1-yl)anilino]quinolin-6-yl]phenol
CID 11611254
6-(2-fluorophenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]quinolin-4-amine
CID 11640212
N-[4-(4-cyclopentylpiperazin-1-yl)phenyl]-6-phenylquinolin-4-amine
CID 68936358
N-[4-(4-cyclopentylpiperazin-1-yl)phenyl]-6-(4-methoxyphenyl)quinolin-4-amine
CID 68933020
2-methyl-4-[4-(4-methylpiperazin-1-yl)anilino]quinoline-6-carboxylic acid
CID 7138021
6-(4-isocyanophenyl)-N-[4-(1-methylpiperidin-4-yl)phenyl]quinolin-4-amine
CID 59834744
4-(4-anilinoquinolin-6-yl)phenol
CID 122181968
5-bromo-3-[4-(4-methylpiperazin-1-yl)anilino]pyridine-2-carboxamide
CID 70497264
3-(4-methylphenyl)-N-[2-[4-(4-methylpiperazin-1-yl)anilino]-2-oxoethyl]propanamide
CID 110615443
2-[4-(4-piperazin-1-ylanilino)quinolin-6-yl]benzonitrile
CID 91194952
methyl 5-[[6-(azetidin-1-yl)quinolin-4-yl]amino]pyridine-2-carboxylate
CID 157044241
2-[4-(4-methylpiperazin-1-yl)phenyl]acetic acid
CID 28807075

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[4-(4-methylpiperazin-1-yl)anilino]quinolin-6-yl]phenyl]propanoic acid?
The IUPAC name of 3-[4-[4-[4-(4-methylpiperazin-1-yl)anilino]quinolin-6-yl]phenyl]propanoic acid (CID 11525592) is 3-[4-[4-[4-(4-methylpiperazin-1-yl)anilino]quinolin-6-yl]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[4-[4-(4-methylpiperazin-1-yl)anilino]quinolin-6-yl]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[4-[4-(4-methylpiperazin-1-yl)anilino]quinolin-6-yl]phenyl]propanoic acid is CN1CCN(c2ccc(Nc3ccnc4ccc(-c5ccc(CCC(=O)O)cc5)cc34)cc2)CC1.
What is the InChIKey of 3-[4-[4-[4-(4-methylpiperazin-1-yl)anilino]quinolin-6-yl]phenyl]propanoic acid?
The InChIKey is JHPQIINFTGWYMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4O2/c1-32-16-18-33(19-17-32)25-10-8-24(9-11-25)31-28-14-15-30-27-12-7-23(20-26(27)28)22-5-2-21(3-6-22)4-13-29(34)35/h2-3,5-12,14-15,20H,4,13,16-19H2,1H3,(H,30,31)(H,34,35).
What are the key properties of 3-[4-[4-[4-(4-methylpiperazin-1-yl)anilino]quinolin-6-yl]phenyl]propanoic acid?
3-[4-[4-[4-(4-methylpiperazin-1-yl)anilino]quinolin-6-yl]phenyl]propanoic acid has a molecular weight of 466.59 g/mol, XLogP of 5.41, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-[4-(4-methylpiperazin-1-yl)anilino]quinolin-6-yl]phenyl]propanoic acid is sourced from PubChem (CID 11525592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).