4-[4-methoxy-3-[4-(2-pyridin-4-ylacetyl)piperazin-1-yl]quinolin-8-yl]benzonitrile

C28H25N5O2 — CID 118407226

IUPAC4-[4-methoxy-3-[4-(2-pyridin-4-ylacetyl)piperazin-1-yl]quinolin-8-yl]benzonitrile
SMILESCOc1c(N2CCN(C(=O)Cc3ccncc3)CC2)cnc2c(-c3ccc(C#N)cc3)cccc12
InChIInChI=1S/C28H25N5O2/c1-35-28-24-4-2-3-23(22-7-5-21(18-29)6-8-22)27(24)31-19-25(28)32-13-15-33(16-14-32)26(34)17-20-9-11-30-12-10-20/h2-12,19H,13-17H2,1H3
InChIKeyJUJIVAHEZFIKPM-UHFFFAOYSA-N
MW463.54 g/mol
LogP4.07
Rot. Bonds5

About 4-[4-methoxy-3-[4-(2-pyridin-4-ylacetyl)piperazin-1-yl]quinolin-8-yl]benzonitrile

4-[4-methoxy-3-[4-(2-pyridin-4-ylacetyl)piperazin-1-yl]quinolin-8-yl]benzonitrile (PubChem CID 118407226) has the molecular formula C28H25N5O2 and a molecular weight of 463.54 g/mol. Its IUPAC name is 4-[4-methoxy-3-[4-(2-pyridin-4-ylacetyl)piperazin-1-yl]quinolin-8-yl]benzonitrile.

Molecular Properties

Compound Name4-[4-methoxy-3-[4-(2-pyridin-4-ylacetyl)piperazin-1-yl]quinolin-8-yl]benzonitrile
PubChem CID118407226
Molecular FormulaC28H25N5O2
Molecular Weight463.54 g/mol
Exact Mass463.20
IUPAC Name4-[4-methoxy-3-[4-(2-pyridin-4-ylacetyl)piperazin-1-yl]quinolin-8-yl]benzonitrile
SMILESCOc1c(N2CCN(C(=O)Cc3ccncc3)CC2)cnc2c(-c3ccc(C#N)cc3)cccc12
InChIInChI=1S/C28H25N5O2/c1-35-28-24-4-2-3-23(22-7-5-21(18-29)6-8-22)27(24)31-19-25(28)32-13-15-33(16-14-32)26(34)17-20-9-11-30-12-10-20/h2-12,19H,13-17H2,1H3
InChIKeyJUJIVAHEZFIKPM-UHFFFAOYSA-N
XLogP4.07
TPSA82.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.54
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[3-[4-(cyclopropanecarbonyl)piperazin-1-yl]-4-methoxyquinolin-8-yl]benzonitrile
CID 118407227
4-[3-[4-(2,6-dimethyl-4-pyridinyl)piperazin-1-yl]-4-methoxyquinolin-8-yl]benzonitrile
CID 118407401
4-[3-[4-(5-tert-butyl-2-pyridinyl)-3-oxopiperazin-1-yl]-4-methoxyquinolin-8-yl]benzonitrile
CID 118407498
4-[3-[4-[5-(2-hydroxypropan-2-yl)-2-pyridinyl]-3-oxopiperazin-1-yl]-4-methoxyquinolin-8-yl]benzonitrile
CID 118407231
4-[3-[6-[3,5-dimethyl-4-(2-oxobutanoyl)piperazin-1-yl]-3-pyridinyl]-4-methoxyquinolin-8-yl]benzonitrile
CID 144929684
ethyl N-[2-[4-[8-(4-cyanophenyl)-4-methoxyquinolin-3-yl]anilino]ethyl]carbamate
CID 126517958
4-[3-[6-[(3R)-4-(2-aminopropanoyl)-3,5-dimethylpiperazin-1-yl]-3-pyridinyl]-4-methoxyquinolin-8-yl]benzonitrile
CID 126518125
4-[3-[6-[(3R,5S)-4-(2-aminopropanoyl)-3,5-dimethylpiperazin-1-yl]-3-pyridinyl]-4-methoxyquinolin-8-yl]benzonitrile
CID 126518129
propyl N-[2-[4-[8-(4-cyanophenyl)-4-methoxyquinolin-3-yl]anilino]ethyl]carbamate
CID 126518188
4-[3-[4-[4-(1H-imidazole-2-carbonyl)-3,5-dimethylpiperazin-1-yl]phenyl]-4-methoxyquinolin-8-yl]benzonitrile
CID 126517970
4-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]benzonitrile
CID 62404565
4-[2-[4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-3-yl]piperazin-1-yl]-2-oxoethyl]benzonitrile
CID 172585194

Frequently Asked Questions

What is the IUPAC name of 4-[4-methoxy-3-[4-(2-pyridin-4-ylacetyl)piperazin-1-yl]quinolin-8-yl]benzonitrile?
The IUPAC name of 4-[4-methoxy-3-[4-(2-pyridin-4-ylacetyl)piperazin-1-yl]quinolin-8-yl]benzonitrile (CID 118407226) is 4-[4-methoxy-3-[4-(2-pyridin-4-ylacetyl)piperazin-1-yl]quinolin-8-yl]benzonitrile.
What is the SMILES notation for 4-[4-methoxy-3-[4-(2-pyridin-4-ylacetyl)piperazin-1-yl]quinolin-8-yl]benzonitrile?
The canonical SMILES for 4-[4-methoxy-3-[4-(2-pyridin-4-ylacetyl)piperazin-1-yl]quinolin-8-yl]benzonitrile is COc1c(N2CCN(C(=O)Cc3ccncc3)CC2)cnc2c(-c3ccc(C#N)cc3)cccc12.
What is the InChIKey of 4-[4-methoxy-3-[4-(2-pyridin-4-ylacetyl)piperazin-1-yl]quinolin-8-yl]benzonitrile?
The InChIKey is JUJIVAHEZFIKPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N5O2/c1-35-28-24-4-2-3-23(22-7-5-21(18-29)6-8-22)27(24)31-19-25(28)32-13-15-33(16-14-32)26(34)17-20-9-11-30-12-10-20/h2-12,19H,13-17H2,1H3.
What are the key properties of 4-[4-methoxy-3-[4-(2-pyridin-4-ylacetyl)piperazin-1-yl]quinolin-8-yl]benzonitrile?
4-[4-methoxy-3-[4-(2-pyridin-4-ylacetyl)piperazin-1-yl]quinolin-8-yl]benzonitrile has a molecular weight of 463.54 g/mol, XLogP of 4.07, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-methoxy-3-[4-(2-pyridin-4-ylacetyl)piperazin-1-yl]quinolin-8-yl]benzonitrile is sourced from PubChem (CID 118407226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).