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

C28H31ClN6O — CID 134515401

IUPAC3-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1-methyl-5-(4-phenylpiperazine-1-carbonyl)pyrrole-2-carbonitrile
SMILESCn1c(C(=O)N2CCN(c3ccccc3)CC2)cc(CN2CCN(c3ccccc3Cl)CC2)c1C#N
InChIInChI=1S/C28H31ClN6O/c1-31-26(28(36)35-17-15-33(16-18-35)23-7-3-2-4-8-23)19-22(27(31)20-30)21-32-11-13-34(14-12-32)25-10-6-5-9-24(25)29/h2-10,19H,11-18,21H2,1H3
InChIKeyYBVDOWOAPVPVJA-UHFFFAOYSA-N
MW503.05 g/mol
LogP3.83
Rot. Bonds5

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

3-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1-methyl-5-(4-phenylpiperazine-1-carbonyl)pyrrole-2-carbonitrile (PubChem CID 134515401) has the molecular formula C28H31ClN6O and a molecular weight of 503.05 g/mol. Its IUPAC name is 3-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1-methyl-5-(4-phenylpiperazine-1-carbonyl)pyrrole-2-carbonitrile.

Molecular Properties

Compound Name3-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1-methyl-5-(4-phenylpiperazine-1-carbonyl)pyrrole-2-carbonitrile
PubChem CID134515401
Molecular FormulaC28H31ClN6O
Molecular Weight503.05 g/mol
Exact Mass502.22
IUPAC Name3-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1-methyl-5-(4-phenylpiperazine-1-carbonyl)pyrrole-2-carbonitrile
SMILESCn1c(C(=O)N2CCN(c3ccccc3)CC2)cc(CN2CCN(c3ccccc3Cl)CC2)c1C#N
InChIInChI=1S/C28H31ClN6O/c1-31-26(28(36)35-17-15-33(16-18-35)23-7-3-2-4-8-23)19-22(27(31)20-30)21-32-11-13-34(14-12-32)25-10-6-5-9-24(25)29/h2-10,19H,11-18,21H2,1H3
InChIKeyYBVDOWOAPVPVJA-UHFFFAOYSA-N
XLogP3.83
TPSA58.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.05
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1-methyl-5-(4-phenylpiperazine-1-carbonyl)pyrrole-2-carbonitrile?
The IUPAC name of 3-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1-methyl-5-(4-phenylpiperazine-1-carbonyl)pyrrole-2-carbonitrile (CID 134515401) is 3-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1-methyl-5-(4-phenylpiperazine-1-carbonyl)pyrrole-2-carbonitrile.
What is the SMILES notation for 3-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1-methyl-5-(4-phenylpiperazine-1-carbonyl)pyrrole-2-carbonitrile?
The canonical SMILES for 3-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1-methyl-5-(4-phenylpiperazine-1-carbonyl)pyrrole-2-carbonitrile is Cn1c(C(=O)N2CCN(c3ccccc3)CC2)cc(CN2CCN(c3ccccc3Cl)CC2)c1C#N.
What is the InChIKey of 3-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1-methyl-5-(4-phenylpiperazine-1-carbonyl)pyrrole-2-carbonitrile?
The InChIKey is YBVDOWOAPVPVJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClN6O/c1-31-26(28(36)35-17-15-33(16-18-35)23-7-3-2-4-8-23)19-22(27(31)20-30)21-32-11-13-34(14-12-32)25-10-6-5-9-24(25)29/h2-10,19H,11-18,21H2,1H3.
What are the key properties of 3-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1-methyl-5-(4-phenylpiperazine-1-carbonyl)pyrrole-2-carbonitrile?
3-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1-methyl-5-(4-phenylpiperazine-1-carbonyl)pyrrole-2-carbonitrile has a molecular weight of 503.05 g/mol, XLogP of 3.83, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1-methyl-5-(4-phenylpiperazine-1-carbonyl)pyrrole-2-carbonitrile is sourced from PubChem (CID 134515401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).