3-[4-[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonyl]piperazin-1-yl]benzonitrile

C29H33ClN6O — CID 134515424

IUPAC3-[4-[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonyl]piperazin-1-yl]benzonitrile
SMILESCc1c(CN2CCN(c3ccccc3Cl)CC2)cc(C(=O)N2CCN(c3cccc(C#N)c3)CC2)n1C
InChIInChI=1S/C29H33ClN6O/c1-22-24(21-33-10-12-35(13-11-33)27-9-4-3-8-26(27)30)19-28(32(22)2)29(37)36-16-14-34(15-17-36)25-7-5-6-23(18-25)20-31/h3-9,18-19H,10-17,21H2,1-2H3
InChIKeyLOTPFMIDLWRYSP-UHFFFAOYSA-N
MW517.08 g/mol
LogP4.14
Rot. Bonds5

About 3-[4-[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonyl]piperazin-1-yl]benzonitrile

3-[4-[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonyl]piperazin-1-yl]benzonitrile (PubChem CID 134515424) has the molecular formula C29H33ClN6O and a molecular weight of 517.08 g/mol. Its IUPAC name is 3-[4-[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonyl]piperazin-1-yl]benzonitrile.

Molecular Properties

Compound Name3-[4-[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonyl]piperazin-1-yl]benzonitrile
PubChem CID134515424
Molecular FormulaC29H33ClN6O
Molecular Weight517.08 g/mol
Exact Mass516.24
IUPAC Name3-[4-[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonyl]piperazin-1-yl]benzonitrile
SMILESCc1c(CN2CCN(c3ccccc3Cl)CC2)cc(C(=O)N2CCN(c3cccc(C#N)c3)CC2)n1C
InChIInChI=1S/C29H33ClN6O/c1-22-24(21-33-10-12-35(13-11-33)27-9-4-3-8-26(27)30)19-28(32(22)2)29(37)36-16-14-34(15-17-36)25-7-5-6-23(18-25)20-31/h3-9,18-19H,10-17,21H2,1-2H3
InChIKeyLOTPFMIDLWRYSP-UHFFFAOYSA-N
XLogP4.14
TPSA58.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.08
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrol-2-yl]-[4-(3-ethynylphenyl)-1,4-diazepan-1-yl]methanone
CID 159554619
2-[4-[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonyl]piperazin-1-yl]benzonitrile
CID 134515571
2-[4-[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonyl]-3-methylpiperazin-1-yl]-6-fluorobenzonitrile
CID 134498510
5-[4-(2-chlorophenyl)piperazine-1-carbonyl]-1-methylpyrrole-3-carbonitrile
CID 77078612
[4-[[4-[(2E,4E)-4-aminohexa-2,4-dien-3-yl]piperazin-1-yl]methyl]-1,5-dimethylpyrrol-2-yl]-(4-phenylpiperazin-1-yl)methanone
CID 142349461
[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1-methylpyrrol-2-yl]-[4-(3-isocyanophenyl)piperazin-1-yl]methanone
CID 153300010
[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1-(3-hydroxypropyl)pyrrol-2-yl]-(4-phenylpiperazin-1-yl)methanone
CID 147196714
3-[4-(3-cyanophenyl)piperazin-1-yl]propanoic acid
CID 117028290
3-chloro-4-[(4-phenylpiperazin-1-yl)methyl]benzonitrile
CID 571813
3-[4-[2-(3-methylphenyl)acetyl]piperazin-1-yl]benzonitrile
CID 113080956
3-(4-propylpiperazin-1-yl)benzonitrile
CID 22397822
[1-(3-aminopropyl)-4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-5-methylpyrrol-2-yl]-[(2S)-2-methyl-4-phenylpiperazin-1-yl]methanone
CID 134499817

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonyl]piperazin-1-yl]benzonitrile?
The IUPAC name of 3-[4-[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonyl]piperazin-1-yl]benzonitrile (CID 134515424) is 3-[4-[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonyl]piperazin-1-yl]benzonitrile.
What is the SMILES notation for 3-[4-[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonyl]piperazin-1-yl]benzonitrile?
The canonical SMILES for 3-[4-[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonyl]piperazin-1-yl]benzonitrile is Cc1c(CN2CCN(c3ccccc3Cl)CC2)cc(C(=O)N2CCN(c3cccc(C#N)c3)CC2)n1C.
What is the InChIKey of 3-[4-[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonyl]piperazin-1-yl]benzonitrile?
The InChIKey is LOTPFMIDLWRYSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33ClN6O/c1-22-24(21-33-10-12-35(13-11-33)27-9-4-3-8-26(27)30)19-28(32(22)2)29(37)36-16-14-34(15-17-36)25-7-5-6-23(18-25)20-31/h3-9,18-19H,10-17,21H2,1-2H3.
What are the key properties of 3-[4-[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonyl]piperazin-1-yl]benzonitrile?
3-[4-[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonyl]piperazin-1-yl]benzonitrile has a molecular weight of 517.08 g/mol, XLogP of 4.14, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonyl]piperazin-1-yl]benzonitrile is sourced from PubChem (CID 134515424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).