4-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]-6,8-dimethylquinoline-3-carbonitrile

C20H25N5O — CID 133310643

IUPAC4-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]-6,8-dimethylquinoline-3-carbonitrile
SMILESCc1cc(C)c2ncc(C#N)c(N3CCN(C(=O)CN(C)C)CC3)c2c1
InChIInChI=1S/C20H25N5O/c1-14-9-15(2)19-17(10-14)20(16(11-21)12-22-19)25-7-5-24(6-8-25)18(26)13-23(3)4/h9-10,12H,5-8,13H2,1-4H3
InChIKeyXQCCTBHZBDNMJP-UHFFFAOYSA-N
MW351.45 g/mol
LogP1.93
Rot. Bonds3

About 4-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]-6,8-dimethylquinoline-3-carbonitrile

4-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]-6,8-dimethylquinoline-3-carbonitrile (PubChem CID 133310643) has the molecular formula C20H25N5O and a molecular weight of 351.45 g/mol. Its IUPAC name is 4-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]-6,8-dimethylquinoline-3-carbonitrile.

Molecular Properties

Compound Name4-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]-6,8-dimethylquinoline-3-carbonitrile
PubChem CID133310643
Molecular FormulaC20H25N5O
Molecular Weight351.45 g/mol
Exact Mass351.21
IUPAC Name4-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]-6,8-dimethylquinoline-3-carbonitrile
SMILESCc1cc(C)c2ncc(C#N)c(N3CCN(C(=O)CN(C)C)CC3)c2c1
InChIInChI=1S/C20H25N5O/c1-14-9-15(2)19-17(10-14)20(16(11-21)12-22-19)25-7-5-24(6-8-25)18(26)13-23(3)4/h9-10,12H,5-8,13H2,1-4H3
InChIKeyXQCCTBHZBDNMJP-UHFFFAOYSA-N
XLogP1.93
TPSA63.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

6-fluoro-4-[4-(2-methoxyacetyl)piperazin-1-yl]-8-methylquinoline-3-carbonitrile
CID 133318000
6,8-dimethyl-4-[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]quinoline-3-carbonitrile
CID 133342867
6,8-dimethyl-4-[4-(4-methyl-1,3-thiazol-2-yl)piperazin-1-yl]quinoline-3-carbonitrile
CID 133310578
6-fluoro-8-methyl-4-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-1-yl]quinoline-3-carbonitrile
CID 133317309
6-fluoro-4-[4-(3-fluorobenzoyl)piperazin-1-yl]-8-methylquinoline-3-carbonitrile
CID 133310198
6-fluoro-4-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-8-methylquinoline-3-carbonitrile
CID 133306222
2-[4-(3-cyano-6-fluoro-8-methylquinolin-4-yl)piperazin-1-yl]-N-ethylacetamide
CID 133316669
6-fluoro-4-[4-(3-methoxybenzoyl)piperazin-1-yl]-8-methylquinoline-3-carbonitrile
CID 133316583
6,8-dimethyl-4-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]quinoline-3-carbonitrile
CID 133336885
6,8-dimethyl-4-[methyl-[(1-methylimidazol-2-yl)methyl]amino]quinoline-3-carbonitrile
CID 133431926
6-fluoro-8-methyl-4-[4-(4-methylpiperazin-1-yl)sulfonylpiperazin-1-yl]quinoline-3-carbonitrile
CID 133310553
N-butan-2-yl-2-[4-(3-cyano-6-fluoro-8-methylquinolin-4-yl)piperazin-1-yl]acetamide
CID 133306197

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]-6,8-dimethylquinoline-3-carbonitrile?
The IUPAC name of 4-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]-6,8-dimethylquinoline-3-carbonitrile (CID 133310643) is 4-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]-6,8-dimethylquinoline-3-carbonitrile.
What is the SMILES notation for 4-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]-6,8-dimethylquinoline-3-carbonitrile?
The canonical SMILES for 4-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]-6,8-dimethylquinoline-3-carbonitrile is Cc1cc(C)c2ncc(C#N)c(N3CCN(C(=O)CN(C)C)CC3)c2c1.
What is the InChIKey of 4-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]-6,8-dimethylquinoline-3-carbonitrile?
The InChIKey is XQCCTBHZBDNMJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O/c1-14-9-15(2)19-17(10-14)20(16(11-21)12-22-19)25-7-5-24(6-8-25)18(26)13-23(3)4/h9-10,12H,5-8,13H2,1-4H3.
What are the key properties of 4-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]-6,8-dimethylquinoline-3-carbonitrile?
4-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]-6,8-dimethylquinoline-3-carbonitrile has a molecular weight of 351.45 g/mol, XLogP of 1.93, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]-6,8-dimethylquinoline-3-carbonitrile is sourced from PubChem (CID 133310643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).