4-[[4-(4-quinolin-8-ylbenzoyl)piperazin-1-yl]methyl]benzonitrile

C28H24N4O — CID 129042843

IUPAC4-[[4-(4-quinolin-8-ylbenzoyl)piperazin-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(CN2CCN(C(=O)c3ccc(-c4cccc5cccnc45)cc3)CC2)cc1
InChIInChI=1S/C28H24N4O/c29-19-21-6-8-22(9-7-21)20-31-15-17-32(18-16-31)28(33)25-12-10-23(11-13-25)26-5-1-3-24-4-2-14-30-27(24)26/h1-14H,15-18,20H2
InChIKeyOEIKTYFHLYCVRI-UHFFFAOYSA-N
MW432.53 g/mol
LogP4.73
Rot. Bonds4

About 4-[[4-(4-quinolin-8-ylbenzoyl)piperazin-1-yl]methyl]benzonitrile

4-[[4-(4-quinolin-8-ylbenzoyl)piperazin-1-yl]methyl]benzonitrile (PubChem CID 129042843) has the molecular formula C28H24N4O and a molecular weight of 432.53 g/mol. Its IUPAC name is 4-[[4-(4-quinolin-8-ylbenzoyl)piperazin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[4-(4-quinolin-8-ylbenzoyl)piperazin-1-yl]methyl]benzonitrile
PubChem CID129042843
Molecular FormulaC28H24N4O
Molecular Weight432.53 g/mol
Exact Mass432.20
IUPAC Name4-[[4-(4-quinolin-8-ylbenzoyl)piperazin-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(CN2CCN(C(=O)c3ccc(-c4cccc5cccnc45)cc3)CC2)cc1
InChIInChI=1S/C28H24N4O/c29-19-21-6-8-22(9-7-21)20-31-15-17-32(18-16-31)28(33)25-12-10-23(11-13-25)26-5-1-3-24-4-2-14-30-27(24)26/h1-14H,15-18,20H2
InChIKeyOEIKTYFHLYCVRI-UHFFFAOYSA-N
XLogP4.73
TPSA60.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.53
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[4-(4-chlorobenzoyl)piperazin-1-yl]methyl]benzonitrile
CID 15284673
[4-(pyrazol-1-ylmethyl)phenyl]-[4-(quinolin-8-ylmethyl)piperazin-1-yl]methanone
CID 16623056
(4-phenylphenyl)-[4-(quinolin-8-ylmethyl)piperazin-1-yl]methanone
CID 16609697
4-[[4-[4-(methylsulfanylmethyl)benzoyl]piperazin-1-yl]methyl]benzonitrile
CID 17405678
2-[4-[4-[(4-cyanophenyl)methyl]piperazine-1-carbonyl]phenoxy]acetamide
CID 24503636
4-[[4-(4-ethylbenzoyl)-1,4-diazepan-1-yl]methyl]benzonitrile
CID 51331648
4-[4-[[2-(hydroxymethyl)phenyl]methyl]piperazine-1-carbonyl]benzonitrile
CID 50953538
4-(4-benzylpiperazine-1-carbonyl)-N-quinolin-8-ylbenzenesulfonamide
CID 59634843
N-[4-[4-[[4-(dimethylamino)phenyl]methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 59635159
4-[[4-(2-chloroquinoline-6-carbonyl)-1,4-diazepan-1-yl]methyl]benzonitrile
CID 55821462
4-[[5-[[4-(4-phenylbenzoyl)-1,4-diazepan-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile
CID 51350641
[4-[(3-isocyanophenyl)methyl]piperazin-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone
CID 147586583

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(4-quinolin-8-ylbenzoyl)piperazin-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[[4-(4-quinolin-8-ylbenzoyl)piperazin-1-yl]methyl]benzonitrile (CID 129042843) is 4-[[4-(4-quinolin-8-ylbenzoyl)piperazin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[4-(4-quinolin-8-ylbenzoyl)piperazin-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[4-(4-quinolin-8-ylbenzoyl)piperazin-1-yl]methyl]benzonitrile is N#Cc1ccc(CN2CCN(C(=O)c3ccc(-c4cccc5cccnc45)cc3)CC2)cc1.
What is the InChIKey of 4-[[4-(4-quinolin-8-ylbenzoyl)piperazin-1-yl]methyl]benzonitrile?
The InChIKey is OEIKTYFHLYCVRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N4O/c29-19-21-6-8-22(9-7-21)20-31-15-17-32(18-16-31)28(33)25-12-10-23(11-13-25)26-5-1-3-24-4-2-14-30-27(24)26/h1-14H,15-18,20H2.
What are the key properties of 4-[[4-(4-quinolin-8-ylbenzoyl)piperazin-1-yl]methyl]benzonitrile?
4-[[4-(4-quinolin-8-ylbenzoyl)piperazin-1-yl]methyl]benzonitrile has a molecular weight of 432.53 g/mol, XLogP of 4.73, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(4-quinolin-8-ylbenzoyl)piperazin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 129042843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).