[4-[2-(5-methyl-2-pyridinyl)ethyl]phenyl] 4-(pyridin-2-ylmethyl)piperazine-1-carboxylate

C25H28N4O2 — CID 57456182

IUPAC[4-[2-(5-methyl-2-pyridinyl)ethyl]phenyl] 4-(pyridin-2-ylmethyl)piperazine-1-carboxylate
SMILESCc1ccc(CCc2ccc(OC(=O)N3CCN(Cc4ccccn4)CC3)cc2)nc1
InChIInChI=1S/C25H28N4O2/c1-20-5-9-22(27-18-20)10-6-21-7-11-24(12-8-21)31-25(30)29-16-14-28(15-17-29)19-23-4-2-3-13-26-23/h2-5,7-9,11-13,18H,6,10,14-17,19H2,1H3
InChIKeyUWBPEUOVYYNFSX-UHFFFAOYSA-N
MW416.53 g/mol
LogP3.89
Rot. Bonds6

About [4-[2-(5-methyl-2-pyridinyl)ethyl]phenyl] 4-(pyridin-2-ylmethyl)piperazine-1-carboxylate

[4-[2-(5-methyl-2-pyridinyl)ethyl]phenyl] 4-(pyridin-2-ylmethyl)piperazine-1-carboxylate (PubChem CID 57456182) has the molecular formula C25H28N4O2 and a molecular weight of 416.53 g/mol. Its IUPAC name is [4-[2-(5-methyl-2-pyridinyl)ethyl]phenyl] 4-(pyridin-2-ylmethyl)piperazine-1-carboxylate.

Molecular Properties

Compound Name[4-[2-(5-methyl-2-pyridinyl)ethyl]phenyl] 4-(pyridin-2-ylmethyl)piperazine-1-carboxylate
PubChem CID57456182
Molecular FormulaC25H28N4O2
Molecular Weight416.53 g/mol
Exact Mass416.22
IUPAC Name[4-[2-(5-methyl-2-pyridinyl)ethyl]phenyl] 4-(pyridin-2-ylmethyl)piperazine-1-carboxylate
SMILESCc1ccc(CCc2ccc(OC(=O)N3CCN(Cc4ccccn4)CC3)cc2)nc1
InChIInChI=1S/C25H28N4O2/c1-20-5-9-22(27-18-20)10-6-21-7-11-24(12-8-21)31-25(30)29-16-14-28(15-17-29)19-23-4-2-3-13-26-23/h2-5,7-9,11-13,18H,6,10,14-17,19H2,1H3
InChIKeyUWBPEUOVYYNFSX-UHFFFAOYSA-N
XLogP3.89
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.53
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-[2-(5-methyl-2-pyridinyl)ethyl]phenyl] 4-(pyridin-2-ylmethyl)piperazine-1-carboxylate?
The IUPAC name of [4-[2-(5-methyl-2-pyridinyl)ethyl]phenyl] 4-(pyridin-2-ylmethyl)piperazine-1-carboxylate (CID 57456182) is [4-[2-(5-methyl-2-pyridinyl)ethyl]phenyl] 4-(pyridin-2-ylmethyl)piperazine-1-carboxylate.
What is the SMILES notation for [4-[2-(5-methyl-2-pyridinyl)ethyl]phenyl] 4-(pyridin-2-ylmethyl)piperazine-1-carboxylate?
The canonical SMILES for [4-[2-(5-methyl-2-pyridinyl)ethyl]phenyl] 4-(pyridin-2-ylmethyl)piperazine-1-carboxylate is Cc1ccc(CCc2ccc(OC(=O)N3CCN(Cc4ccccn4)CC3)cc2)nc1.
What is the InChIKey of [4-[2-(5-methyl-2-pyridinyl)ethyl]phenyl] 4-(pyridin-2-ylmethyl)piperazine-1-carboxylate?
The InChIKey is UWBPEUOVYYNFSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O2/c1-20-5-9-22(27-18-20)10-6-21-7-11-24(12-8-21)31-25(30)29-16-14-28(15-17-29)19-23-4-2-3-13-26-23/h2-5,7-9,11-13,18H,6,10,14-17,19H2,1H3.
What are the key properties of [4-[2-(5-methyl-2-pyridinyl)ethyl]phenyl] 4-(pyridin-2-ylmethyl)piperazine-1-carboxylate?
[4-[2-(5-methyl-2-pyridinyl)ethyl]phenyl] 4-(pyridin-2-ylmethyl)piperazine-1-carboxylate has a molecular weight of 416.53 g/mol, XLogP of 3.89, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(5-methyl-2-pyridinyl)ethyl]phenyl] 4-(pyridin-2-ylmethyl)piperazine-1-carboxylate is sourced from PubChem (CID 57456182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).