2-pyridin-3-yl-2-[4-[2-(3,4,5-trimethoxyphenyl)acetyl]piperazin-1-yl]acetonitrile

C22H26N4O4 — CID 10431694

IUPAC2-pyridin-3-yl-2-[4-[2-(3,4,5-trimethoxyphenyl)acetyl]piperazin-1-yl]acetonitrile
SMILESCOc1cc(CC(=O)N2CCN(C(C#N)c3cccnc3)CC2)cc(OC)c1OC
InChIInChI=1S/C22H26N4O4/c1-28-19-11-16(12-20(29-2)22(19)30-3)13-21(27)26-9-7-25(8-10-26)18(14-23)17-5-4-6-24-15-17/h4-6,11-12,15,18H,7-10,13H2,1-3H3
InChIKeyNOLGXOUXQLBOEQ-UHFFFAOYSA-N
MW410.47 g/mol
LogP2.06
Rot. Bonds7

About 2-pyridin-3-yl-2-[4-[2-(3,4,5-trimethoxyphenyl)acetyl]piperazin-1-yl]acetonitrile

2-pyridin-3-yl-2-[4-[2-(3,4,5-trimethoxyphenyl)acetyl]piperazin-1-yl]acetonitrile (PubChem CID 10431694) has the molecular formula C22H26N4O4 and a molecular weight of 410.47 g/mol. Its IUPAC name is 2-pyridin-3-yl-2-[4-[2-(3,4,5-trimethoxyphenyl)acetyl]piperazin-1-yl]acetonitrile.

Molecular Properties

Compound Name2-pyridin-3-yl-2-[4-[2-(3,4,5-trimethoxyphenyl)acetyl]piperazin-1-yl]acetonitrile
PubChem CID10431694
Molecular FormulaC22H26N4O4
Molecular Weight410.47 g/mol
Exact Mass410.20
IUPAC Name2-pyridin-3-yl-2-[4-[2-(3,4,5-trimethoxyphenyl)acetyl]piperazin-1-yl]acetonitrile
SMILESCOc1cc(CC(=O)N2CCN(C(C#N)c3cccnc3)CC2)cc(OC)c1OC
InChIInChI=1S/C22H26N4O4/c1-28-19-11-16(12-20(29-2)22(19)30-3)13-21(27)26-9-7-25(8-10-26)18(14-23)17-5-4-6-24-15-17/h4-6,11-12,15,18H,7-10,13H2,1-3H3
InChIKeyNOLGXOUXQLBOEQ-UHFFFAOYSA-N
XLogP2.06
TPSA87.92 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-pyridin-3-yl-2-[4-[2-(3,4,5-trimethoxyphenyl)acetyl]piperazin-1-yl]acetonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-pyridin-3-yl-2-[4-[2-(3,4,5-trimethoxyphenyl)acetyl]piperazin-1-yl]acetonitrile?
The IUPAC name of 2-pyridin-3-yl-2-[4-[2-(3,4,5-trimethoxyphenyl)acetyl]piperazin-1-yl]acetonitrile (CID 10431694) is 2-pyridin-3-yl-2-[4-[2-(3,4,5-trimethoxyphenyl)acetyl]piperazin-1-yl]acetonitrile.
What is the SMILES notation for 2-pyridin-3-yl-2-[4-[2-(3,4,5-trimethoxyphenyl)acetyl]piperazin-1-yl]acetonitrile?
The canonical SMILES for 2-pyridin-3-yl-2-[4-[2-(3,4,5-trimethoxyphenyl)acetyl]piperazin-1-yl]acetonitrile is COc1cc(CC(=O)N2CCN(C(C#N)c3cccnc3)CC2)cc(OC)c1OC.
What is the InChIKey of 2-pyridin-3-yl-2-[4-[2-(3,4,5-trimethoxyphenyl)acetyl]piperazin-1-yl]acetonitrile?
The InChIKey is NOLGXOUXQLBOEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O4/c1-28-19-11-16(12-20(29-2)22(19)30-3)13-21(27)26-9-7-25(8-10-26)18(14-23)17-5-4-6-24-15-17/h4-6,11-12,15,18H,7-10,13H2,1-3H3.
What are the key properties of 2-pyridin-3-yl-2-[4-[2-(3,4,5-trimethoxyphenyl)acetyl]piperazin-1-yl]acetonitrile?
2-pyridin-3-yl-2-[4-[2-(3,4,5-trimethoxyphenyl)acetyl]piperazin-1-yl]acetonitrile has a molecular weight of 410.47 g/mol, XLogP of 2.06, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyridin-3-yl-2-[4-[2-(3,4,5-trimethoxyphenyl)acetyl]piperazin-1-yl]acetonitrile is sourced from PubChem (CID 10431694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).