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

C23H30Cl2N4O4 — CID 90664390

IUPAC2-pyridin-3-yl-2-[4-[3-(3,4,5-trimethoxyphenyl)propanoyl]piperazin-1-yl]acetonitrile;dihydrochloride
SMILESCOc1cc(CCC(=O)N2CCN(C(C#N)c3cccnc3)CC2)cc(OC)c1OC.Cl.Cl
InChIInChI=1S/C23H28N4O4.2ClH/c1-29-20-13-17(14-21(30-2)23(20)31-3)6-7-22(28)27-11-9-26(10-12-27)19(15-24)18-5-4-8-25-16-18;;/h4-5,8,13-14,16,19H,6-7,9-12H2,1-3H3;2*1H
InChIKeyOZYYBMCSKNUNBY-UHFFFAOYSA-N
MW497.42 g/mol
LogP3.29
Rot. Bonds8

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

2-pyridin-3-yl-2-[4-[3-(3,4,5-trimethoxyphenyl)propanoyl]piperazin-1-yl]acetonitrile;dihydrochloride (PubChem CID 90664390) has the molecular formula C23H30Cl2N4O4 and a molecular weight of 497.42 g/mol. Its IUPAC name is 2-pyridin-3-yl-2-[4-[3-(3,4,5-trimethoxyphenyl)propanoyl]piperazin-1-yl]acetonitrile;dihydrochloride.

Molecular Properties

Compound Name2-pyridin-3-yl-2-[4-[3-(3,4,5-trimethoxyphenyl)propanoyl]piperazin-1-yl]acetonitrile;dihydrochloride
PubChem CID90664390
Molecular FormulaC23H30Cl2N4O4
Molecular Weight497.42 g/mol
Exact Mass496.16
IUPAC Name2-pyridin-3-yl-2-[4-[3-(3,4,5-trimethoxyphenyl)propanoyl]piperazin-1-yl]acetonitrile;dihydrochloride
SMILESCOc1cc(CCC(=O)N2CCN(C(C#N)c3cccnc3)CC2)cc(OC)c1OC.Cl.Cl
InChIInChI=1S/C23H28N4O4.2ClH/c1-29-20-13-17(14-21(30-2)23(20)31-3)6-7-22(28)27-11-9-26(10-12-27)19(15-24)18-5-4-8-25-16-18;;/h4-5,8,13-14,16,19H,6-7,9-12H2,1-3H3;2*1H
InChIKeyOZYYBMCSKNUNBY-UHFFFAOYSA-N
XLogP3.29
TPSA87.92 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.42
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-pyridin-3-yl-2-[4-[3-(3,4,5-trimethoxyphenyl)propanoyl]piperazin-1-yl]acetonitrile;dihydrochloride 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-[3-(3,4,5-trimethoxyphenyl)propanoyl]piperazin-1-yl]acetonitrile;dihydrochloride?
The IUPAC name of 2-pyridin-3-yl-2-[4-[3-(3,4,5-trimethoxyphenyl)propanoyl]piperazin-1-yl]acetonitrile;dihydrochloride (CID 90664390) is 2-pyridin-3-yl-2-[4-[3-(3,4,5-trimethoxyphenyl)propanoyl]piperazin-1-yl]acetonitrile;dihydrochloride.
What is the SMILES notation for 2-pyridin-3-yl-2-[4-[3-(3,4,5-trimethoxyphenyl)propanoyl]piperazin-1-yl]acetonitrile;dihydrochloride?
The canonical SMILES for 2-pyridin-3-yl-2-[4-[3-(3,4,5-trimethoxyphenyl)propanoyl]piperazin-1-yl]acetonitrile;dihydrochloride is COc1cc(CCC(=O)N2CCN(C(C#N)c3cccnc3)CC2)cc(OC)c1OC.Cl.Cl.
What is the InChIKey of 2-pyridin-3-yl-2-[4-[3-(3,4,5-trimethoxyphenyl)propanoyl]piperazin-1-yl]acetonitrile;dihydrochloride?
The InChIKey is OZYYBMCSKNUNBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O4.2ClH/c1-29-20-13-17(14-21(30-2)23(20)31-3)6-7-22(28)27-11-9-26(10-12-27)19(15-24)18-5-4-8-25-16-18;;/h4-5,8,13-14,16,19H,6-7,9-12H2,1-3H3;2*1H.
What are the key properties of 2-pyridin-3-yl-2-[4-[3-(3,4,5-trimethoxyphenyl)propanoyl]piperazin-1-yl]acetonitrile;dihydrochloride?
2-pyridin-3-yl-2-[4-[3-(3,4,5-trimethoxyphenyl)propanoyl]piperazin-1-yl]acetonitrile;dihydrochloride has a molecular weight of 497.42 g/mol, XLogP of 3.29, 8 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-[3-(3,4,5-trimethoxyphenyl)propanoyl]piperazin-1-yl]acetonitrile;dihydrochloride is sourced from PubChem (CID 90664390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).