2-(4-benzoylpiperazin-1-yl)-7-methylquinoline-3-carbonitrile

C22H20N4O — CID 24747107

IUPAC2-(4-benzoylpiperazin-1-yl)-7-methylquinoline-3-carbonitrile
SMILESCc1ccc2cc(C#N)c(N3CCN(C(=O)c4ccccc4)CC3)nc2c1
InChIInChI=1S/C22H20N4O/c1-16-7-8-18-14-19(15-23)21(24-20(18)13-16)25-9-11-26(12-10-25)22(27)17-5-3-2-4-6-17/h2-8,13-14H,9-12H2,1H3
InChIKeyVMZCWVVLYJXBRY-UHFFFAOYSA-N
MW356.43 g/mol
LogP3.38
Rot. Bonds2

About 2-(4-benzoylpiperazin-1-yl)-7-methylquinoline-3-carbonitrile

2-(4-benzoylpiperazin-1-yl)-7-methylquinoline-3-carbonitrile (PubChem CID 24747107) has the molecular formula C22H20N4O and a molecular weight of 356.43 g/mol. Its IUPAC name is 2-(4-benzoylpiperazin-1-yl)-7-methylquinoline-3-carbonitrile.

Molecular Properties

Compound Name2-(4-benzoylpiperazin-1-yl)-7-methylquinoline-3-carbonitrile
PubChem CID24747107
Molecular FormulaC22H20N4O
Molecular Weight356.43 g/mol
Exact Mass356.16
IUPAC Name2-(4-benzoylpiperazin-1-yl)-7-methylquinoline-3-carbonitrile
SMILESCc1ccc2cc(C#N)c(N3CCN(C(=O)c4ccccc4)CC3)nc2c1
InChIInChI=1S/C22H20N4O/c1-16-7-8-18-14-19(15-23)21(24-20(18)13-16)25-9-11-26(12-10-25)22(27)17-5-3-2-4-6-17/h2-8,13-14H,9-12H2,1H3
InChIKeyVMZCWVVLYJXBRY-UHFFFAOYSA-N
XLogP3.38
TPSA60.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-benzoylpiperazin-1-yl)-7-methylquinoline-3-carbonitrile?
The IUPAC name of 2-(4-benzoylpiperazin-1-yl)-7-methylquinoline-3-carbonitrile (CID 24747107) is 2-(4-benzoylpiperazin-1-yl)-7-methylquinoline-3-carbonitrile.
What is the SMILES notation for 2-(4-benzoylpiperazin-1-yl)-7-methylquinoline-3-carbonitrile?
The canonical SMILES for 2-(4-benzoylpiperazin-1-yl)-7-methylquinoline-3-carbonitrile is Cc1ccc2cc(C#N)c(N3CCN(C(=O)c4ccccc4)CC3)nc2c1.
What is the InChIKey of 2-(4-benzoylpiperazin-1-yl)-7-methylquinoline-3-carbonitrile?
The InChIKey is VMZCWVVLYJXBRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O/c1-16-7-8-18-14-19(15-23)21(24-20(18)13-16)25-9-11-26(12-10-25)22(27)17-5-3-2-4-6-17/h2-8,13-14H,9-12H2,1H3.
What are the key properties of 2-(4-benzoylpiperazin-1-yl)-7-methylquinoline-3-carbonitrile?
2-(4-benzoylpiperazin-1-yl)-7-methylquinoline-3-carbonitrile has a molecular weight of 356.43 g/mol, XLogP of 3.38, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzoylpiperazin-1-yl)-7-methylquinoline-3-carbonitrile is sourced from PubChem (CID 24747107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).