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

C29H33ClN6O — CID 134515571

IUPAC2-[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(c3ccccc3C#N)CC2)n1C
InChIInChI=1S/C29H33ClN6O/c1-22-24(21-33-11-13-35(14-12-33)27-10-6-4-8-25(27)30)19-28(32(22)2)29(37)36-17-15-34(16-18-36)26-9-5-3-7-23(26)20-31/h3-10,19H,11-18,21H2,1-2H3
InChIKeyBIGULNVQTKDNFY-UHFFFAOYSA-N
MW517.08 g/mol
LogP4.14
Rot. Bonds5

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

2-[4-[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonyl]piperazin-1-yl]benzonitrile (PubChem CID 134515571) has the molecular formula C29H33ClN6O and a molecular weight of 517.08 g/mol. Its IUPAC name is 2-[4-[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonyl]piperazin-1-yl]benzonitrile.

Molecular Properties

Compound Name2-[4-[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonyl]piperazin-1-yl]benzonitrile
PubChem CID134515571
Molecular FormulaC29H33ClN6O
Molecular Weight517.08 g/mol
Exact Mass516.24
IUPAC Name2-[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(c3ccccc3C#N)CC2)n1C
InChIInChI=1S/C29H33ClN6O/c1-22-24(21-33-11-13-35(14-12-33)27-10-6-4-8-25(27)30)19-28(32(22)2)29(37)36-17-15-34(16-18-36)26-9-5-3-7-23(26)20-31/h3-10,19H,11-18,21H2,1-2H3
InChIKeyBIGULNVQTKDNFY-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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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonyl]piperazin-1-yl]benzonitrile?
The IUPAC name of 2-[4-[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonyl]piperazin-1-yl]benzonitrile (CID 134515571) is 2-[4-[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonyl]piperazin-1-yl]benzonitrile.
What is the SMILES notation for 2-[4-[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonyl]piperazin-1-yl]benzonitrile?
The canonical SMILES for 2-[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(c3ccccc3C#N)CC2)n1C.
What is the InChIKey of 2-[4-[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonyl]piperazin-1-yl]benzonitrile?
The InChIKey is BIGULNVQTKDNFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33ClN6O/c1-22-24(21-33-11-13-35(14-12-33)27-10-6-4-8-25(27)30)19-28(32(22)2)29(37)36-17-15-34(16-18-36)26-9-5-3-7-23(26)20-31/h3-10,19H,11-18,21H2,1-2H3.
What are the key properties of 2-[4-[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonyl]piperazin-1-yl]benzonitrile?
2-[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 2-[4-[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1,5-dimethylpyrrole-2-carbonyl]piperazin-1-yl]benzonitrile is sourced from PubChem (CID 134515571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).