N-[3-[4-(6-pyridin-4-yl-3-pyrrolidin-1-ylpyrazin-2-yl)piperazin-1-yl]propyl]acetamide

C22H31N7O — CID 90654807

IUPACN-[3-[4-(6-pyridin-4-yl-3-pyrrolidin-1-ylpyrazin-2-yl)piperazin-1-yl]propyl]acetamide
SMILESCC(=O)NCCCN1CCN(c2nc(-c3ccncc3)cnc2N2CCCC2)CC1
InChIInChI=1S/C22H31N7O/c1-18(30)24-7-4-10-27-13-15-29(16-14-27)22-21(28-11-2-3-12-28)25-17-20(26-22)19-5-8-23-9-6-19/h5-6,8-9,17H,2-4,7,10-16H2,1H3,(H,24,30)
InChIKeyVCLRIAOEGHANHZ-UHFFFAOYSA-N
MW409.54 g/mol
LogP1.79
Rot. Bonds7

About N-[3-[4-(6-pyridin-4-yl-3-pyrrolidin-1-ylpyrazin-2-yl)piperazin-1-yl]propyl]acetamide

N-[3-[4-(6-pyridin-4-yl-3-pyrrolidin-1-ylpyrazin-2-yl)piperazin-1-yl]propyl]acetamide (PubChem CID 90654807) has the molecular formula C22H31N7O and a molecular weight of 409.54 g/mol. Its IUPAC name is N-[3-[4-(6-pyridin-4-yl-3-pyrrolidin-1-ylpyrazin-2-yl)piperazin-1-yl]propyl]acetamide.

Molecular Properties

Compound NameN-[3-[4-(6-pyridin-4-yl-3-pyrrolidin-1-ylpyrazin-2-yl)piperazin-1-yl]propyl]acetamide
PubChem CID90654807
Molecular FormulaC22H31N7O
Molecular Weight409.54 g/mol
Exact Mass409.26
IUPAC NameN-[3-[4-(6-pyridin-4-yl-3-pyrrolidin-1-ylpyrazin-2-yl)piperazin-1-yl]propyl]acetamide
SMILESCC(=O)NCCCN1CCN(c2nc(-c3ccncc3)cnc2N2CCCC2)CC1
InChIInChI=1S/C22H31N7O/c1-18(30)24-7-4-10-27-13-15-29(16-14-27)22-21(28-11-2-3-12-28)25-17-20(26-22)19-5-8-23-9-6-19/h5-6,8-9,17H,2-4,7,10-16H2,1H3,(H,24,30)
InChIKeyVCLRIAOEGHANHZ-UHFFFAOYSA-N
XLogP1.79
TPSA77.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.54
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(6-pyridin-4-yl-3-pyrrolidin-1-ylpyrazin-2-yl)piperazin-1-yl]propyl]acetamide?
The IUPAC name of N-[3-[4-(6-pyridin-4-yl-3-pyrrolidin-1-ylpyrazin-2-yl)piperazin-1-yl]propyl]acetamide (CID 90654807) is N-[3-[4-(6-pyridin-4-yl-3-pyrrolidin-1-ylpyrazin-2-yl)piperazin-1-yl]propyl]acetamide.
What is the SMILES notation for N-[3-[4-(6-pyridin-4-yl-3-pyrrolidin-1-ylpyrazin-2-yl)piperazin-1-yl]propyl]acetamide?
The canonical SMILES for N-[3-[4-(6-pyridin-4-yl-3-pyrrolidin-1-ylpyrazin-2-yl)piperazin-1-yl]propyl]acetamide is CC(=O)NCCCN1CCN(c2nc(-c3ccncc3)cnc2N2CCCC2)CC1.
What is the InChIKey of N-[3-[4-(6-pyridin-4-yl-3-pyrrolidin-1-ylpyrazin-2-yl)piperazin-1-yl]propyl]acetamide?
The InChIKey is VCLRIAOEGHANHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N7O/c1-18(30)24-7-4-10-27-13-15-29(16-14-27)22-21(28-11-2-3-12-28)25-17-20(26-22)19-5-8-23-9-6-19/h5-6,8-9,17H,2-4,7,10-16H2,1H3,(H,24,30).
What are the key properties of N-[3-[4-(6-pyridin-4-yl-3-pyrrolidin-1-ylpyrazin-2-yl)piperazin-1-yl]propyl]acetamide?
N-[3-[4-(6-pyridin-4-yl-3-pyrrolidin-1-ylpyrazin-2-yl)piperazin-1-yl]propyl]acetamide has a molecular weight of 409.54 g/mol, XLogP of 1.79, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(6-pyridin-4-yl-3-pyrrolidin-1-ylpyrazin-2-yl)piperazin-1-yl]propyl]acetamide is sourced from PubChem (CID 90654807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).