4-[[4-(8-methoxy-2-methylquinolin-4-yl)-2-oxopiperazin-1-yl]methyl]benzonitrile

C23H22N4O2 — CID 133368162

IUPAC4-[[4-(8-methoxy-2-methylquinolin-4-yl)-2-oxopiperazin-1-yl]methyl]benzonitrile
SMILESCOc1cccc2c(N3CCN(Cc4ccc(C#N)cc4)C(=O)C3)cc(C)nc12
InChIInChI=1S/C23H22N4O2/c1-16-12-20(19-4-3-5-21(29-2)23(19)25-16)26-10-11-27(22(28)15-26)14-18-8-6-17(13-24)7-9-18/h3-9,12H,10-11,14-15H2,1-2H3
InChIKeyHJZVOAMEJFNGKJ-UHFFFAOYSA-N
MW386.46 g/mol
LogP3.27
Rot. Bonds4

About 4-[[4-(8-methoxy-2-methylquinolin-4-yl)-2-oxopiperazin-1-yl]methyl]benzonitrile

4-[[4-(8-methoxy-2-methylquinolin-4-yl)-2-oxopiperazin-1-yl]methyl]benzonitrile (PubChem CID 133368162) has the molecular formula C23H22N4O2 and a molecular weight of 386.46 g/mol. Its IUPAC name is 4-[[4-(8-methoxy-2-methylquinolin-4-yl)-2-oxopiperazin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[4-(8-methoxy-2-methylquinolin-4-yl)-2-oxopiperazin-1-yl]methyl]benzonitrile
PubChem CID133368162
Molecular FormulaC23H22N4O2
Molecular Weight386.46 g/mol
Exact Mass386.17
IUPAC Name4-[[4-(8-methoxy-2-methylquinolin-4-yl)-2-oxopiperazin-1-yl]methyl]benzonitrile
SMILESCOc1cccc2c(N3CCN(Cc4ccc(C#N)cc4)C(=O)C3)cc(C)nc12
InChIInChI=1S/C23H22N4O2/c1-16-12-20(19-4-3-5-21(29-2)23(19)25-16)26-10-11-27(22(28)15-26)14-18-8-6-17(13-24)7-9-18/h3-9,12H,10-11,14-15H2,1-2H3
InChIKeyHJZVOAMEJFNGKJ-UHFFFAOYSA-N
XLogP3.27
TPSA69.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.46
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(8-methoxy-2-methylquinolin-4-yl)-2-oxopiperazin-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[[4-(8-methoxy-2-methylquinolin-4-yl)-2-oxopiperazin-1-yl]methyl]benzonitrile (CID 133368162) is 4-[[4-(8-methoxy-2-methylquinolin-4-yl)-2-oxopiperazin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[4-(8-methoxy-2-methylquinolin-4-yl)-2-oxopiperazin-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[4-(8-methoxy-2-methylquinolin-4-yl)-2-oxopiperazin-1-yl]methyl]benzonitrile is COc1cccc2c(N3CCN(Cc4ccc(C#N)cc4)C(=O)C3)cc(C)nc12.
What is the InChIKey of 4-[[4-(8-methoxy-2-methylquinolin-4-yl)-2-oxopiperazin-1-yl]methyl]benzonitrile?
The InChIKey is HJZVOAMEJFNGKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O2/c1-16-12-20(19-4-3-5-21(29-2)23(19)25-16)26-10-11-27(22(28)15-26)14-18-8-6-17(13-24)7-9-18/h3-9,12H,10-11,14-15H2,1-2H3.
What are the key properties of 4-[[4-(8-methoxy-2-methylquinolin-4-yl)-2-oxopiperazin-1-yl]methyl]benzonitrile?
4-[[4-(8-methoxy-2-methylquinolin-4-yl)-2-oxopiperazin-1-yl]methyl]benzonitrile has a molecular weight of 386.46 g/mol, XLogP of 3.27, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(8-methoxy-2-methylquinolin-4-yl)-2-oxopiperazin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 133368162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).