propan-2-yl 2-[4-[[3-[(4-cyanophenoxy)methyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate

C28H30N4O3 — CID 67323388

IUPACpropan-2-yl 2-[4-[[3-[(4-cyanophenoxy)methyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate
SMILESCC(C)OC(=O)c1cccnc1N1CCN(Cc2cccc(COc3ccc(C#N)cc3)c2)CC1
InChIInChI=1S/C28H30N4O3/c1-21(2)35-28(33)26-7-4-12-30-27(26)32-15-13-31(14-16-32)19-23-5-3-6-24(17-23)20-34-25-10-8-22(18-29)9-11-25/h3-12,17,21H,13-16,19-20H2,1-2H3
InChIKeyKUMNORXCRYZRBK-UHFFFAOYSA-N
MW470.57 g/mol
LogP4.42
Rot. Bonds8

About propan-2-yl 2-[4-[[3-[(4-cyanophenoxy)methyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate

propan-2-yl 2-[4-[[3-[(4-cyanophenoxy)methyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate (PubChem CID 67323388) has the molecular formula C28H30N4O3 and a molecular weight of 470.57 g/mol. Its IUPAC name is propan-2-yl 2-[4-[[3-[(4-cyanophenoxy)methyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 2-[4-[[3-[(4-cyanophenoxy)methyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate
PubChem CID67323388
Molecular FormulaC28H30N4O3
Molecular Weight470.57 g/mol
Exact Mass470.23
IUPAC Namepropan-2-yl 2-[4-[[3-[(4-cyanophenoxy)methyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate
SMILESCC(C)OC(=O)c1cccnc1N1CCN(Cc2cccc(COc3ccc(C#N)cc3)c2)CC1
InChIInChI=1S/C28H30N4O3/c1-21(2)35-28(33)26-7-4-12-30-27(26)32-15-13-31(14-16-32)19-23-5-3-6-24(17-23)20-34-25-10-8-22(18-29)9-11-25/h3-12,17,21H,13-16,19-20H2,1-2H3
InChIKeyKUMNORXCRYZRBK-UHFFFAOYSA-N
XLogP4.42
TPSA78.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.57
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze propan-2-yl 2-[4-[[3-[(4-cyanophenoxy)methyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate 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 propan-2-yl 2-[4-[[3-[(4-cyanophenoxy)methyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate?
The IUPAC name of propan-2-yl 2-[4-[[3-[(4-cyanophenoxy)methyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate (CID 67323388) is propan-2-yl 2-[4-[[3-[(4-cyanophenoxy)methyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate.
What is the SMILES notation for propan-2-yl 2-[4-[[3-[(4-cyanophenoxy)methyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate?
The canonical SMILES for propan-2-yl 2-[4-[[3-[(4-cyanophenoxy)methyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate is CC(C)OC(=O)c1cccnc1N1CCN(Cc2cccc(COc3ccc(C#N)cc3)c2)CC1.
What is the InChIKey of propan-2-yl 2-[4-[[3-[(4-cyanophenoxy)methyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate?
The InChIKey is KUMNORXCRYZRBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O3/c1-21(2)35-28(33)26-7-4-12-30-27(26)32-15-13-31(14-16-32)19-23-5-3-6-24(17-23)20-34-25-10-8-22(18-29)9-11-25/h3-12,17,21H,13-16,19-20H2,1-2H3.
What are the key properties of propan-2-yl 2-[4-[[3-[(4-cyanophenoxy)methyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate?
propan-2-yl 2-[4-[[3-[(4-cyanophenoxy)methyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate has a molecular weight of 470.57 g/mol, XLogP of 4.42, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[4-[[3-[(4-cyanophenoxy)methyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate is sourced from PubChem (CID 67323388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).