4-[4-cyclopropyl-3-[4-[5-(2-hydroxypropan-2-yl)-2-pyridinyl]piperazin-1-yl]quinolin-8-yl]benzonitrile

C31H31N5O — CID 118407418

IUPAC4-[4-cyclopropyl-3-[4-[5-(2-hydroxypropan-2-yl)-2-pyridinyl]piperazin-1-yl]quinolin-8-yl]benzonitrile
SMILESCC(C)(O)c1ccc(N2CCN(c3cnc4c(-c5ccc(C#N)cc5)cccc4c3C3CC3)CC2)nc1
InChIInChI=1S/C31H31N5O/c1-31(2,37)24-12-13-28(33-19-24)36-16-14-35(15-17-36)27-20-34-30-25(22-8-6-21(18-32)7-9-22)4-3-5-26(30)29(27)23-10-11-23/h3-9,12-13,19-20,23,37H,10-11,14-17H2,1-2H3
InChIKeyDCMISCGAOFXBDC-UHFFFAOYSA-N
MW489.62 g/mol
LogP5.60
Rot. Bonds5

About 4-[4-cyclopropyl-3-[4-[5-(2-hydroxypropan-2-yl)-2-pyridinyl]piperazin-1-yl]quinolin-8-yl]benzonitrile

4-[4-cyclopropyl-3-[4-[5-(2-hydroxypropan-2-yl)-2-pyridinyl]piperazin-1-yl]quinolin-8-yl]benzonitrile (PubChem CID 118407418) has the molecular formula C31H31N5O and a molecular weight of 489.62 g/mol. Its IUPAC name is 4-[4-cyclopropyl-3-[4-[5-(2-hydroxypropan-2-yl)-2-pyridinyl]piperazin-1-yl]quinolin-8-yl]benzonitrile.

Molecular Properties

Compound Name4-[4-cyclopropyl-3-[4-[5-(2-hydroxypropan-2-yl)-2-pyridinyl]piperazin-1-yl]quinolin-8-yl]benzonitrile
PubChem CID118407418
Molecular FormulaC31H31N5O
Molecular Weight489.62 g/mol
Exact Mass489.25
IUPAC Name4-[4-cyclopropyl-3-[4-[5-(2-hydroxypropan-2-yl)-2-pyridinyl]piperazin-1-yl]quinolin-8-yl]benzonitrile
SMILESCC(C)(O)c1ccc(N2CCN(c3cnc4c(-c5ccc(C#N)cc5)cccc4c3C3CC3)CC2)nc1
InChIInChI=1S/C31H31N5O/c1-31(2,37)24-12-13-28(33-19-24)36-16-14-35(15-17-36)27-20-34-30-25(22-8-6-21(18-32)7-9-22)4-3-5-26(30)29(27)23-10-11-23/h3-9,12-13,19-20,23,37H,10-11,14-17H2,1-2H3
InChIKeyDCMISCGAOFXBDC-UHFFFAOYSA-N
XLogP5.60
TPSA76.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.62
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[4-cyclopropyl-3-[4-[5-(2-hydroxypropan-2-yl)-2-pyridinyl]piperazin-1-yl]quinolin-8-yl]benzonitrile 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 4-[4-cyclopropyl-3-[4-[5-(2-hydroxypropan-2-yl)-2-pyridinyl]piperazin-1-yl]quinolin-8-yl]benzonitrile?
The IUPAC name of 4-[4-cyclopropyl-3-[4-[5-(2-hydroxypropan-2-yl)-2-pyridinyl]piperazin-1-yl]quinolin-8-yl]benzonitrile (CID 118407418) is 4-[4-cyclopropyl-3-[4-[5-(2-hydroxypropan-2-yl)-2-pyridinyl]piperazin-1-yl]quinolin-8-yl]benzonitrile.
What is the SMILES notation for 4-[4-cyclopropyl-3-[4-[5-(2-hydroxypropan-2-yl)-2-pyridinyl]piperazin-1-yl]quinolin-8-yl]benzonitrile?
The canonical SMILES for 4-[4-cyclopropyl-3-[4-[5-(2-hydroxypropan-2-yl)-2-pyridinyl]piperazin-1-yl]quinolin-8-yl]benzonitrile is CC(C)(O)c1ccc(N2CCN(c3cnc4c(-c5ccc(C#N)cc5)cccc4c3C3CC3)CC2)nc1.
What is the InChIKey of 4-[4-cyclopropyl-3-[4-[5-(2-hydroxypropan-2-yl)-2-pyridinyl]piperazin-1-yl]quinolin-8-yl]benzonitrile?
The InChIKey is DCMISCGAOFXBDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N5O/c1-31(2,37)24-12-13-28(33-19-24)36-16-14-35(15-17-36)27-20-34-30-25(22-8-6-21(18-32)7-9-22)4-3-5-26(30)29(27)23-10-11-23/h3-9,12-13,19-20,23,37H,10-11,14-17H2,1-2H3.
What are the key properties of 4-[4-cyclopropyl-3-[4-[5-(2-hydroxypropan-2-yl)-2-pyridinyl]piperazin-1-yl]quinolin-8-yl]benzonitrile?
4-[4-cyclopropyl-3-[4-[5-(2-hydroxypropan-2-yl)-2-pyridinyl]piperazin-1-yl]quinolin-8-yl]benzonitrile has a molecular weight of 489.62 g/mol, XLogP of 5.60, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-cyclopropyl-3-[4-[5-(2-hydroxypropan-2-yl)-2-pyridinyl]piperazin-1-yl]quinolin-8-yl]benzonitrile is sourced from PubChem (CID 118407418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).