3-[(E)-2-(1-cyclohexylpyrazol-4-yl)ethenyl]-6-(2-methylphenyl)quinolin-2-amine

C27H28N4 — CID 53239551

IUPAC3-[(E)-2-(1-cyclohexylpyrazol-4-yl)ethenyl]-6-(2-methylphenyl)quinolin-2-amine
SMILESCc1ccccc1-c1ccc2nc(N)c(/C=C/c3cnn(C4CCCCC4)c3)cc2c1
InChIInChI=1S/C27H28N4/c1-19-7-5-6-10-25(19)21-13-14-26-23(15-21)16-22(27(28)30-26)12-11-20-17-29-31(18-20)24-8-3-2-4-9-24/h5-7,10-18,24H,2-4,8-9H2,1H3,(H2,28,30)/b12-11+
InChIKeyQJXYSVJMYQMVBR-VAWYXSNFSA-N
MW408.55 g/mol
LogP6.66
Rot. Bonds4

About 3-[(E)-2-(1-cyclohexylpyrazol-4-yl)ethenyl]-6-(2-methylphenyl)quinolin-2-amine

3-[(E)-2-(1-cyclohexylpyrazol-4-yl)ethenyl]-6-(2-methylphenyl)quinolin-2-amine (PubChem CID 53239551) has the molecular formula C27H28N4 and a molecular weight of 408.55 g/mol. Its IUPAC name is 3-[(E)-2-(1-cyclohexylpyrazol-4-yl)ethenyl]-6-(2-methylphenyl)quinolin-2-amine.

Molecular Properties

Compound Name3-[(E)-2-(1-cyclohexylpyrazol-4-yl)ethenyl]-6-(2-methylphenyl)quinolin-2-amine
PubChem CID53239551
Molecular FormulaC27H28N4
Molecular Weight408.55 g/mol
Exact Mass408.23
IUPAC Name3-[(E)-2-(1-cyclohexylpyrazol-4-yl)ethenyl]-6-(2-methylphenyl)quinolin-2-amine
SMILESCc1ccccc1-c1ccc2nc(N)c(/C=C/c3cnn(C4CCCCC4)c3)cc2c1
InChIInChI=1S/C27H28N4/c1-19-7-5-6-10-25(19)21-13-14-26-23(15-21)16-22(27(28)30-26)12-11-20-17-29-31(18-20)24-8-3-2-4-9-24/h5-7,10-18,24H,2-4,8-9H2,1H3,(H2,28,30)/b12-11+
InChIKeyQJXYSVJMYQMVBR-VAWYXSNFSA-N
XLogP6.66
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.55
LogP ≤ 56.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-2-(1-cyclohexylpyrazol-4-yl)ethenyl]-6-(2-methylphenyl)quinolin-2-amine?
The IUPAC name of 3-[(E)-2-(1-cyclohexylpyrazol-4-yl)ethenyl]-6-(2-methylphenyl)quinolin-2-amine (CID 53239551) is 3-[(E)-2-(1-cyclohexylpyrazol-4-yl)ethenyl]-6-(2-methylphenyl)quinolin-2-amine.
What is the SMILES notation for 3-[(E)-2-(1-cyclohexylpyrazol-4-yl)ethenyl]-6-(2-methylphenyl)quinolin-2-amine?
The canonical SMILES for 3-[(E)-2-(1-cyclohexylpyrazol-4-yl)ethenyl]-6-(2-methylphenyl)quinolin-2-amine is Cc1ccccc1-c1ccc2nc(N)c(/C=C/c3cnn(C4CCCCC4)c3)cc2c1.
What is the InChIKey of 3-[(E)-2-(1-cyclohexylpyrazol-4-yl)ethenyl]-6-(2-methylphenyl)quinolin-2-amine?
The InChIKey is QJXYSVJMYQMVBR-VAWYXSNFSA-N. The full InChI is InChI=1S/C27H28N4/c1-19-7-5-6-10-25(19)21-13-14-26-23(15-21)16-22(27(28)30-26)12-11-20-17-29-31(18-20)24-8-3-2-4-9-24/h5-7,10-18,24H,2-4,8-9H2,1H3,(H2,28,30)/b12-11+.
What are the key properties of 3-[(E)-2-(1-cyclohexylpyrazol-4-yl)ethenyl]-6-(2-methylphenyl)quinolin-2-amine?
3-[(E)-2-(1-cyclohexylpyrazol-4-yl)ethenyl]-6-(2-methylphenyl)quinolin-2-amine has a molecular weight of 408.55 g/mol, XLogP of 6.66, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-2-(1-cyclohexylpyrazol-4-yl)ethenyl]-6-(2-methylphenyl)quinolin-2-amine is sourced from PubChem (CID 53239551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).