5-[3,5-dimethyl-4-[(4-piperazin-1-ylphenyl)methyl]piperazin-1-yl]quinoline-8-carbonitrile

C27H32N6 — CID 146320244

IUPAC5-[3,5-dimethyl-4-[(4-piperazin-1-ylphenyl)methyl]piperazin-1-yl]quinoline-8-carbonitrile
SMILESCC1CN(c2ccc(C#N)c3ncccc23)CC(C)N1Cc1ccc(N2CCNCC2)cc1
InChIInChI=1S/C27H32N6/c1-20-17-32(26-10-7-23(16-28)27-25(26)4-3-11-30-27)18-21(2)33(20)19-22-5-8-24(9-6-22)31-14-12-29-13-15-31/h3-11,20-21,29H,12-15,17-19H2,1-2H3
InChIKeyNOVDNBNQZKLLBB-UHFFFAOYSA-N
MW440.60 g/mol
LogP3.62
Rot. Bonds4

About 5-[3,5-dimethyl-4-[(4-piperazin-1-ylphenyl)methyl]piperazin-1-yl]quinoline-8-carbonitrile

5-[3,5-dimethyl-4-[(4-piperazin-1-ylphenyl)methyl]piperazin-1-yl]quinoline-8-carbonitrile (PubChem CID 146320244) has the molecular formula C27H32N6 and a molecular weight of 440.60 g/mol. Its IUPAC name is 5-[3,5-dimethyl-4-[(4-piperazin-1-ylphenyl)methyl]piperazin-1-yl]quinoline-8-carbonitrile.

Molecular Properties

Compound Name5-[3,5-dimethyl-4-[(4-piperazin-1-ylphenyl)methyl]piperazin-1-yl]quinoline-8-carbonitrile
PubChem CID146320244
Molecular FormulaC27H32N6
Molecular Weight440.60 g/mol
Exact Mass440.27
IUPAC Name5-[3,5-dimethyl-4-[(4-piperazin-1-ylphenyl)methyl]piperazin-1-yl]quinoline-8-carbonitrile
SMILESCC1CN(c2ccc(C#N)c3ncccc23)CC(C)N1Cc1ccc(N2CCNCC2)cc1
InChIInChI=1S/C27H32N6/c1-20-17-32(26-10-7-23(16-28)27-25(26)4-3-11-30-27)18-21(2)33(20)19-22-5-8-24(9-6-22)31-14-12-29-13-15-31/h3-11,20-21,29H,12-15,17-19H2,1-2H3
InChIKeyNOVDNBNQZKLLBB-UHFFFAOYSA-N
XLogP3.62
TPSA58.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.60
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Analyze 5-[3,5-dimethyl-4-[(4-piperazin-1-ylphenyl)methyl]piperazin-1-yl]quinoline-8-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[3,5-dimethyl-4-[(4-piperazin-1-ylphenyl)methyl]piperazin-1-yl]quinoline-8-carbonitrile?
The IUPAC name of 5-[3,5-dimethyl-4-[(4-piperazin-1-ylphenyl)methyl]piperazin-1-yl]quinoline-8-carbonitrile (CID 146320244) is 5-[3,5-dimethyl-4-[(4-piperazin-1-ylphenyl)methyl]piperazin-1-yl]quinoline-8-carbonitrile.
What is the SMILES notation for 5-[3,5-dimethyl-4-[(4-piperazin-1-ylphenyl)methyl]piperazin-1-yl]quinoline-8-carbonitrile?
The canonical SMILES for 5-[3,5-dimethyl-4-[(4-piperazin-1-ylphenyl)methyl]piperazin-1-yl]quinoline-8-carbonitrile is CC1CN(c2ccc(C#N)c3ncccc23)CC(C)N1Cc1ccc(N2CCNCC2)cc1.
What is the InChIKey of 5-[3,5-dimethyl-4-[(4-piperazin-1-ylphenyl)methyl]piperazin-1-yl]quinoline-8-carbonitrile?
The InChIKey is NOVDNBNQZKLLBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N6/c1-20-17-32(26-10-7-23(16-28)27-25(26)4-3-11-30-27)18-21(2)33(20)19-22-5-8-24(9-6-22)31-14-12-29-13-15-31/h3-11,20-21,29H,12-15,17-19H2,1-2H3.
What are the key properties of 5-[3,5-dimethyl-4-[(4-piperazin-1-ylphenyl)methyl]piperazin-1-yl]quinoline-8-carbonitrile?
5-[3,5-dimethyl-4-[(4-piperazin-1-ylphenyl)methyl]piperazin-1-yl]quinoline-8-carbonitrile has a molecular weight of 440.60 g/mol, XLogP of 3.62, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3,5-dimethyl-4-[(4-piperazin-1-ylphenyl)methyl]piperazin-1-yl]quinoline-8-carbonitrile is sourced from PubChem (CID 146320244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).