3-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]-1-methyl-5-(4-phenylpiperazine-1-carbonyl)pyrrole-2-carbonitrile

C29H31N7O — CID 134515696

IUPAC3-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]-1-methyl-5-(4-phenylpiperazine-1-carbonyl)pyrrole-2-carbonitrile
SMILESCn1c(C(=O)N2CCN(c3ccccc3)CC2)cc(CN2CCN(c3ccccc3C#N)CC2)c1C#N
InChIInChI=1S/C29H31N7O/c1-32-27(29(37)36-17-15-34(16-18-36)25-8-3-2-4-9-25)19-24(28(32)21-31)22-33-11-13-35(14-12-33)26-10-6-5-7-23(26)20-30/h2-10,19H,11-18,22H2,1H3
InChIKeyYKMDFLBFXDXLSC-UHFFFAOYSA-N
MW493.62 g/mol
LogP3.05
Rot. Bonds5

About 3-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]-1-methyl-5-(4-phenylpiperazine-1-carbonyl)pyrrole-2-carbonitrile

3-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]-1-methyl-5-(4-phenylpiperazine-1-carbonyl)pyrrole-2-carbonitrile (PubChem CID 134515696) has the molecular formula C29H31N7O and a molecular weight of 493.62 g/mol. Its IUPAC name is 3-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]-1-methyl-5-(4-phenylpiperazine-1-carbonyl)pyrrole-2-carbonitrile.

Molecular Properties

Compound Name3-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]-1-methyl-5-(4-phenylpiperazine-1-carbonyl)pyrrole-2-carbonitrile
PubChem CID134515696
Molecular FormulaC29H31N7O
Molecular Weight493.62 g/mol
Exact Mass493.26
IUPAC Name3-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]-1-methyl-5-(4-phenylpiperazine-1-carbonyl)pyrrole-2-carbonitrile
SMILESCn1c(C(=O)N2CCN(c3ccccc3)CC2)cc(CN2CCN(c3ccccc3C#N)CC2)c1C#N
InChIInChI=1S/C29H31N7O/c1-32-27(29(37)36-17-15-34(16-18-36)25-8-3-2-4-9-25)19-24(28(32)21-31)22-33-11-13-35(14-12-33)26-10-6-5-7-23(26)20-30/h2-10,19H,11-18,22H2,1H3
InChIKeyYKMDFLBFXDXLSC-UHFFFAOYSA-N
XLogP3.05
TPSA82.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.62
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]-1-methyl-5-(4-phenylpiperazine-1-carbonyl)pyrrole-2-carbonitrile?
The IUPAC name of 3-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]-1-methyl-5-(4-phenylpiperazine-1-carbonyl)pyrrole-2-carbonitrile (CID 134515696) is 3-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]-1-methyl-5-(4-phenylpiperazine-1-carbonyl)pyrrole-2-carbonitrile.
What is the SMILES notation for 3-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]-1-methyl-5-(4-phenylpiperazine-1-carbonyl)pyrrole-2-carbonitrile?
The canonical SMILES for 3-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]-1-methyl-5-(4-phenylpiperazine-1-carbonyl)pyrrole-2-carbonitrile is Cn1c(C(=O)N2CCN(c3ccccc3)CC2)cc(CN2CCN(c3ccccc3C#N)CC2)c1C#N.
What is the InChIKey of 3-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]-1-methyl-5-(4-phenylpiperazine-1-carbonyl)pyrrole-2-carbonitrile?
The InChIKey is YKMDFLBFXDXLSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N7O/c1-32-27(29(37)36-17-15-34(16-18-36)25-8-3-2-4-9-25)19-24(28(32)21-31)22-33-11-13-35(14-12-33)26-10-6-5-7-23(26)20-30/h2-10,19H,11-18,22H2,1H3.
What are the key properties of 3-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]-1-methyl-5-(4-phenylpiperazine-1-carbonyl)pyrrole-2-carbonitrile?
3-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]-1-methyl-5-(4-phenylpiperazine-1-carbonyl)pyrrole-2-carbonitrile has a molecular weight of 493.62 g/mol, XLogP of 3.05, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]-1-methyl-5-(4-phenylpiperazine-1-carbonyl)pyrrole-2-carbonitrile is sourced from PubChem (CID 134515696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).