[4-[(5-methyl-2-pyridinyl)methyl]phenyl] 4-(2-pyridin-3-ylethyl)piperazine-1-carboxylate

C25H28N4O2 — CID 11475555

IUPAC[4-[(5-methyl-2-pyridinyl)methyl]phenyl] 4-(2-pyridin-3-ylethyl)piperazine-1-carboxylate
SMILESCc1ccc(Cc2ccc(OC(=O)N3CCN(CCc4cccnc4)CC3)cc2)nc1
InChIInChI=1S/C25H28N4O2/c1-20-4-7-23(27-18-20)17-21-5-8-24(9-6-21)31-25(30)29-15-13-28(14-16-29)12-10-22-3-2-11-26-19-22/h2-9,11,18-19H,10,12-17H2,1H3
InChIKeyLOHCWLGDSYDPMV-UHFFFAOYSA-N
MW416.53 g/mol
LogP3.73
Rot. Bonds6

About [4-[(5-methyl-2-pyridinyl)methyl]phenyl] 4-(2-pyridin-3-ylethyl)piperazine-1-carboxylate

[4-[(5-methyl-2-pyridinyl)methyl]phenyl] 4-(2-pyridin-3-ylethyl)piperazine-1-carboxylate (PubChem CID 11475555) has the molecular formula C25H28N4O2 and a molecular weight of 416.53 g/mol. Its IUPAC name is [4-[(5-methyl-2-pyridinyl)methyl]phenyl] 4-(2-pyridin-3-ylethyl)piperazine-1-carboxylate.

Molecular Properties

Compound Name[4-[(5-methyl-2-pyridinyl)methyl]phenyl] 4-(2-pyridin-3-ylethyl)piperazine-1-carboxylate
PubChem CID11475555
Molecular FormulaC25H28N4O2
Molecular Weight416.53 g/mol
Exact Mass416.22
IUPAC Name[4-[(5-methyl-2-pyridinyl)methyl]phenyl] 4-(2-pyridin-3-ylethyl)piperazine-1-carboxylate
SMILESCc1ccc(Cc2ccc(OC(=O)N3CCN(CCc4cccnc4)CC3)cc2)nc1
InChIInChI=1S/C25H28N4O2/c1-20-4-7-23(27-18-20)17-21-5-8-24(9-6-21)31-25(30)29-15-13-28(14-16-29)12-10-22-3-2-11-26-19-22/h2-9,11,18-19H,10,12-17H2,1H3
InChIKeyLOHCWLGDSYDPMV-UHFFFAOYSA-N
XLogP3.73
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 ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [4-[(5-methyl-2-pyridinyl)methyl]phenyl] 4-(2-pyridin-3-ylethyl)piperazine-1-carboxylate with MolForge

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Related Compounds

[4-[(5-methyl-2-pyridinyl)methyl]phenyl] 4-[2-(1,2-oxazol-5-yl)ethyl]piperazine-1-carboxylate
CID 11327227
[4-[(5-methyl-2-pyridinyl)methyl]phenyl] 4-[2-(1-methylimidazol-4-yl)ethyl]piperazine-1-carboxylate
CID 11750489
[4-[2-(5-methyl-2-pyridinyl)ethyl]phenyl] 4-(pyridin-2-ylmethyl)piperazine-1-carboxylate
CID 57456182
[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl] 4-(2-pyridin-3-ylethyl)piperazine-1-carboxylate
CID 11225224
[4-[2-(3-methyl-2-pyridinyl)ethyl]phenyl] 4-(pyrazin-2-ylmethyl)piperazine-1-carboxylate
CID 57456170
[4-(2-pyridin-2-ylsulfanylethyl)phenyl] 4-(2-pyridin-2-ylethyl)piperazine-1-carboxylate
CID 57456083
1-propyl-4-(2-pyridin-3-ylethyl)piperazine
CID 171561190
N-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]phenyl]-4-(2-pyridin-3-ylethyl)piperazine-1-carboxamide
CID 171093232
3-(2-pyrrolidin-1-ylethyl)pyridine
CID 23273673
phenyl 4-[2-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]piperazine-1-carboxylate
CID 110395770
[4-(2-pyridin-4-ylsulfanylethyl)phenyl] 4-(pyrazin-2-ylmethyl)piperazine-1-carboxylate
CID 57455912
[4-(2-pyridin-2-ylsulfanylethyl)phenyl] 4-[3-(6-methyl-2-pyridinyl)propyl]piperazine-1-carboxylate
CID 57456088

Frequently Asked Questions

What is the IUPAC name of [4-[(5-methyl-2-pyridinyl)methyl]phenyl] 4-(2-pyridin-3-ylethyl)piperazine-1-carboxylate?
The IUPAC name of [4-[(5-methyl-2-pyridinyl)methyl]phenyl] 4-(2-pyridin-3-ylethyl)piperazine-1-carboxylate (CID 11475555) is [4-[(5-methyl-2-pyridinyl)methyl]phenyl] 4-(2-pyridin-3-ylethyl)piperazine-1-carboxylate.
What is the SMILES notation for [4-[(5-methyl-2-pyridinyl)methyl]phenyl] 4-(2-pyridin-3-ylethyl)piperazine-1-carboxylate?
The canonical SMILES for [4-[(5-methyl-2-pyridinyl)methyl]phenyl] 4-(2-pyridin-3-ylethyl)piperazine-1-carboxylate is Cc1ccc(Cc2ccc(OC(=O)N3CCN(CCc4cccnc4)CC3)cc2)nc1.
What is the InChIKey of [4-[(5-methyl-2-pyridinyl)methyl]phenyl] 4-(2-pyridin-3-ylethyl)piperazine-1-carboxylate?
The InChIKey is LOHCWLGDSYDPMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O2/c1-20-4-7-23(27-18-20)17-21-5-8-24(9-6-21)31-25(30)29-15-13-28(14-16-29)12-10-22-3-2-11-26-19-22/h2-9,11,18-19H,10,12-17H2,1H3.
What are the key properties of [4-[(5-methyl-2-pyridinyl)methyl]phenyl] 4-(2-pyridin-3-ylethyl)piperazine-1-carboxylate?
[4-[(5-methyl-2-pyridinyl)methyl]phenyl] 4-(2-pyridin-3-ylethyl)piperazine-1-carboxylate has a molecular weight of 416.53 g/mol, XLogP of 3.73, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(5-methyl-2-pyridinyl)methyl]phenyl] 4-(2-pyridin-3-ylethyl)piperazine-1-carboxylate is sourced from PubChem (CID 11475555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).