2-[4-[[5-[(2S)-4-(2-cyanophenyl)-2-methylpiperazine-1-carbonyl]-1-methylpyrrol-3-yl]methyl]piperazin-1-yl]benzonitrile

C30H33N7O — CID 134515492

IUPAC2-[4-[[5-[(2S)-4-(2-cyanophenyl)-2-methylpiperazine-1-carbonyl]-1-methylpyrrol-3-yl]methyl]piperazin-1-yl]benzonitrile
SMILESC[C@H]1CN(c2ccccc2C#N)CCN1C(=O)c1cc(CN2CCN(c3ccccc3C#N)CC2)cn1C
InChIInChI=1S/C30H33N7O/c1-23-20-36(28-10-6-4-8-26(28)19-32)15-16-37(23)30(38)29-17-24(21-33(29)2)22-34-11-13-35(14-12-34)27-9-5-3-7-25(27)18-31/h3-10,17,21,23H,11-16,20,22H2,1-2H3/t23-/m0/s1
InChIKeyALEJCXYRHRADQC-QHCPKHFHSA-N
MW507.64 g/mol
LogP3.44
Rot. Bonds5

About 2-[4-[[5-[(2S)-4-(2-cyanophenyl)-2-methylpiperazine-1-carbonyl]-1-methylpyrrol-3-yl]methyl]piperazin-1-yl]benzonitrile

2-[4-[[5-[(2S)-4-(2-cyanophenyl)-2-methylpiperazine-1-carbonyl]-1-methylpyrrol-3-yl]methyl]piperazin-1-yl]benzonitrile (PubChem CID 134515492) has the molecular formula C30H33N7O and a molecular weight of 507.64 g/mol. Its IUPAC name is 2-[4-[[5-[(2S)-4-(2-cyanophenyl)-2-methylpiperazine-1-carbonyl]-1-methylpyrrol-3-yl]methyl]piperazin-1-yl]benzonitrile.

Molecular Properties

Compound Name2-[4-[[5-[(2S)-4-(2-cyanophenyl)-2-methylpiperazine-1-carbonyl]-1-methylpyrrol-3-yl]methyl]piperazin-1-yl]benzonitrile
PubChem CID134515492
Molecular FormulaC30H33N7O
Molecular Weight507.64 g/mol
Exact Mass507.27
IUPAC Name2-[4-[[5-[(2S)-4-(2-cyanophenyl)-2-methylpiperazine-1-carbonyl]-1-methylpyrrol-3-yl]methyl]piperazin-1-yl]benzonitrile
SMILESC[C@H]1CN(c2ccccc2C#N)CCN1C(=O)c1cc(CN2CCN(c3ccccc3C#N)CC2)cn1C
InChIInChI=1S/C30H33N7O/c1-23-20-36(28-10-6-4-8-26(28)19-32)15-16-37(23)30(38)29-17-24(21-33(29)2)22-34-11-13-35(14-12-34)27-9-5-3-7-25(27)18-31/h3-10,17,21,23H,11-16,20,22H2,1-2H3/t23-/m0/s1
InChIKeyALEJCXYRHRADQC-QHCPKHFHSA-N
XLogP3.44
TPSA82.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.64
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-[(2S)-4-(2-cyanophenyl)-2-methylpiperazine-1-carbonyl]-1-methylpyrrol-3-yl]methyl]piperazin-1-yl]benzonitrile?
The IUPAC name of 2-[4-[[5-[(2S)-4-(2-cyanophenyl)-2-methylpiperazine-1-carbonyl]-1-methylpyrrol-3-yl]methyl]piperazin-1-yl]benzonitrile (CID 134515492) is 2-[4-[[5-[(2S)-4-(2-cyanophenyl)-2-methylpiperazine-1-carbonyl]-1-methylpyrrol-3-yl]methyl]piperazin-1-yl]benzonitrile.
What is the SMILES notation for 2-[4-[[5-[(2S)-4-(2-cyanophenyl)-2-methylpiperazine-1-carbonyl]-1-methylpyrrol-3-yl]methyl]piperazin-1-yl]benzonitrile?
The canonical SMILES for 2-[4-[[5-[(2S)-4-(2-cyanophenyl)-2-methylpiperazine-1-carbonyl]-1-methylpyrrol-3-yl]methyl]piperazin-1-yl]benzonitrile is C[C@H]1CN(c2ccccc2C#N)CCN1C(=O)c1cc(CN2CCN(c3ccccc3C#N)CC2)cn1C.
What is the InChIKey of 2-[4-[[5-[(2S)-4-(2-cyanophenyl)-2-methylpiperazine-1-carbonyl]-1-methylpyrrol-3-yl]methyl]piperazin-1-yl]benzonitrile?
The InChIKey is ALEJCXYRHRADQC-QHCPKHFHSA-N. The full InChI is InChI=1S/C30H33N7O/c1-23-20-36(28-10-6-4-8-26(28)19-32)15-16-37(23)30(38)29-17-24(21-33(29)2)22-34-11-13-35(14-12-34)27-9-5-3-7-25(27)18-31/h3-10,17,21,23H,11-16,20,22H2,1-2H3/t23-/m0/s1.
What are the key properties of 2-[4-[[5-[(2S)-4-(2-cyanophenyl)-2-methylpiperazine-1-carbonyl]-1-methylpyrrol-3-yl]methyl]piperazin-1-yl]benzonitrile?
2-[4-[[5-[(2S)-4-(2-cyanophenyl)-2-methylpiperazine-1-carbonyl]-1-methylpyrrol-3-yl]methyl]piperazin-1-yl]benzonitrile has a molecular weight of 507.64 g/mol, XLogP of 3.44, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[5-[(2S)-4-(2-cyanophenyl)-2-methylpiperazine-1-carbonyl]-1-methylpyrrol-3-yl]methyl]piperazin-1-yl]benzonitrile is sourced from PubChem (CID 134515492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).