4-[[(1R)-2-[4-(2,5-dimethylfuran-3-carbonyl)piperazin-1-yl]-1-(3-pyrrolidin-1-ylphenyl)ethoxy]methyl]benzonitrile

C31H36N4O3 — CID 92771941

IUPAC4-[[(1R)-2-[4-(2,5-dimethylfuran-3-carbonyl)piperazin-1-yl]-1-(3-pyrrolidin-1-ylphenyl)ethoxy]methyl]benzonitrile
SMILESCc1cc(C(=O)N2CCN(C[C@H](OCc3ccc(C#N)cc3)c3cccc(N4CCCC4)c3)CC2)c(C)o1
InChIInChI=1S/C31H36N4O3/c1-23-18-29(24(2)38-23)31(36)35-16-14-33(15-17-35)21-30(37-22-26-10-8-25(20-32)9-11-26)27-6-5-7-28(19-27)34-12-3-4-13-34/h5-11,18-19,30H,3-4,12-17,21-22H2,1-2H3/t30-/m0/s1
InChIKeyDYYJXJIZKQCLTL-PMERELPUSA-N
MW512.65 g/mol
LogP5.08
Rot. Bonds8

About 4-[[(1R)-2-[4-(2,5-dimethylfuran-3-carbonyl)piperazin-1-yl]-1-(3-pyrrolidin-1-ylphenyl)ethoxy]methyl]benzonitrile

4-[[(1R)-2-[4-(2,5-dimethylfuran-3-carbonyl)piperazin-1-yl]-1-(3-pyrrolidin-1-ylphenyl)ethoxy]methyl]benzonitrile (PubChem CID 92771941) has the molecular formula C31H36N4O3 and a molecular weight of 512.65 g/mol. Its IUPAC name is 4-[[(1R)-2-[4-(2,5-dimethylfuran-3-carbonyl)piperazin-1-yl]-1-(3-pyrrolidin-1-ylphenyl)ethoxy]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[(1R)-2-[4-(2,5-dimethylfuran-3-carbonyl)piperazin-1-yl]-1-(3-pyrrolidin-1-ylphenyl)ethoxy]methyl]benzonitrile
PubChem CID92771941
Molecular FormulaC31H36N4O3
Molecular Weight512.65 g/mol
Exact Mass512.28
IUPAC Name4-[[(1R)-2-[4-(2,5-dimethylfuran-3-carbonyl)piperazin-1-yl]-1-(3-pyrrolidin-1-ylphenyl)ethoxy]methyl]benzonitrile
SMILESCc1cc(C(=O)N2CCN(C[C@H](OCc3ccc(C#N)cc3)c3cccc(N4CCCC4)c3)CC2)c(C)o1
InChIInChI=1S/C31H36N4O3/c1-23-18-29(24(2)38-23)31(36)35-16-14-33(15-17-35)21-30(37-22-26-10-8-25(20-32)9-11-26)27-6-5-7-28(19-27)34-12-3-4-13-34/h5-11,18-19,30H,3-4,12-17,21-22H2,1-2H3/t30-/m0/s1
InChIKeyDYYJXJIZKQCLTL-PMERELPUSA-N
XLogP5.08
TPSA72.95 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.65
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-[[(1R)-2-[4-(2,5-dimethylfuran-3-carbonyl)piperazin-1-yl]-1-(3-pyrrolidin-1-ylphenyl)ethoxy]methyl]benzonitrile with MolForge

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

Launch Full Analysis

Related Compounds

4-[[(1R)-2-[4-(5-fluoro-2-methylbenzoyl)piperazin-1-yl]-1-(3-pyrrolidin-1-ylphenyl)ethoxy]methyl]benzonitrile
CID 92772696
4-[[2-[4-(3-methylthiophene-2-carbonyl)piperazin-1-yl]-1-(3-pyrrolidin-1-ylphenyl)ethoxy]methyl]benzonitrile
CID 46091158
4-[[2-[4-(furan-3-carbonyl)piperazin-1-yl]-1-(3-pyrrolidin-1-ylphenyl)ethoxy]methyl]benzonitrile
CID 42691486
4-[[2-[4-(2,5-dimethylpyrazole-3-carbonyl)piperazin-1-yl]-1-(3-pyrrolidin-1-ylphenyl)ethoxy]methyl]benzonitrile
CID 46091112
4-[[(1R)-2-[4-[2-(4-methoxyphenyl)acetyl]piperazin-1-yl]-1-(3-pyrrolidin-1-ylphenyl)ethoxy]methyl]benzonitrile
CID 98379540
4-[[(1R)-2-[4-(2,4-difluorobenzoyl)piperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzonitrile
CID 92771254
4-[[(1R)-2-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzonitrile
CID 92772239
4-[[(1R)-2-[4-(3,5-difluorobenzoyl)piperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzonitrile
CID 92771243
methyl 4-[4-[2-[(4-cyanophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]piperazin-1-yl]-4-oxobutanoate
CID 46090358
4-[[(1R)-2-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzonitrile
CID 92772172
4-[[2-[4-(6-chloropyridine-3-carbonyl)piperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzonitrile
CID 46092437
4-[[(1R)-2-[4-(1-benzothiophene-2-carbonyl)piperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzonitrile
CID 92820372

Frequently Asked Questions

What is the IUPAC name of 4-[[(1R)-2-[4-(2,5-dimethylfuran-3-carbonyl)piperazin-1-yl]-1-(3-pyrrolidin-1-ylphenyl)ethoxy]methyl]benzonitrile?
The IUPAC name of 4-[[(1R)-2-[4-(2,5-dimethylfuran-3-carbonyl)piperazin-1-yl]-1-(3-pyrrolidin-1-ylphenyl)ethoxy]methyl]benzonitrile (CID 92771941) is 4-[[(1R)-2-[4-(2,5-dimethylfuran-3-carbonyl)piperazin-1-yl]-1-(3-pyrrolidin-1-ylphenyl)ethoxy]methyl]benzonitrile.
What is the SMILES notation for 4-[[(1R)-2-[4-(2,5-dimethylfuran-3-carbonyl)piperazin-1-yl]-1-(3-pyrrolidin-1-ylphenyl)ethoxy]methyl]benzonitrile?
The canonical SMILES for 4-[[(1R)-2-[4-(2,5-dimethylfuran-3-carbonyl)piperazin-1-yl]-1-(3-pyrrolidin-1-ylphenyl)ethoxy]methyl]benzonitrile is Cc1cc(C(=O)N2CCN(C[C@H](OCc3ccc(C#N)cc3)c3cccc(N4CCCC4)c3)CC2)c(C)o1.
What is the InChIKey of 4-[[(1R)-2-[4-(2,5-dimethylfuran-3-carbonyl)piperazin-1-yl]-1-(3-pyrrolidin-1-ylphenyl)ethoxy]methyl]benzonitrile?
The InChIKey is DYYJXJIZKQCLTL-PMERELPUSA-N. The full InChI is InChI=1S/C31H36N4O3/c1-23-18-29(24(2)38-23)31(36)35-16-14-33(15-17-35)21-30(37-22-26-10-8-25(20-32)9-11-26)27-6-5-7-28(19-27)34-12-3-4-13-34/h5-11,18-19,30H,3-4,12-17,21-22H2,1-2H3/t30-/m0/s1.
What are the key properties of 4-[[(1R)-2-[4-(2,5-dimethylfuran-3-carbonyl)piperazin-1-yl]-1-(3-pyrrolidin-1-ylphenyl)ethoxy]methyl]benzonitrile?
4-[[(1R)-2-[4-(2,5-dimethylfuran-3-carbonyl)piperazin-1-yl]-1-(3-pyrrolidin-1-ylphenyl)ethoxy]methyl]benzonitrile has a molecular weight of 512.65 g/mol, XLogP of 5.08, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R)-2-[4-(2,5-dimethylfuran-3-carbonyl)piperazin-1-yl]-1-(3-pyrrolidin-1-ylphenyl)ethoxy]methyl]benzonitrile is sourced from PubChem (CID 92771941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).