[4-[2-(3-methyl-2-pyridinyl)ethyl]phenyl] 4-[(4-pyridin-2-yloxyphenoxy)methyl]piperidine-1-carboxylate;4-[[4-[(5-methyl-2-pyridinyl)oxy]phenoxy]methyl]piperidine-1-carboxylic acid

C51H55N5O8 — CID 159286577

IUPAC[4-[2-(3-methyl-2-pyridinyl)ethyl]phenyl] 4-[(4-pyridin-2-yloxyphenoxy)methyl]piperidine-1-carboxylate;4-[[4-[(5-methyl-2-pyridinyl)oxy]phenoxy]methyl]piperidine-1-carboxylic acid
SMILESCc1ccc(Oc2ccc(OCC3CCN(C(=O)O)CC3)cc2)nc1.Cc1cccnc1CCc1ccc(OC(=O)N2CCC(COc3ccc(Oc4ccccn4)cc3)CC2)cc1
InChIInChI=1S/C32H33N3O4.C19H22N2O4/c1-24-5-4-20-33-30(24)16-9-25-7-10-29(11-8-25)39-32(36)35-21-17-26(18-22-35)23-37-27-12-14-28(15-13-27)38-31-6-2-3-19-34-31;1-14-2-7-18(20-12-14)25-17-5-3-16(4-6-17)24-13-15-8-10-21(11-9-15)19(22)23/h2-8,10-15,19-20,26H,9,16-18,21-23H2,1H3;2-7,12,15H,8-11,13H2,1H3,(H,22,23)
InChIKeyKZOYLFBHTZRUKW-UHFFFAOYSA-N
MW866.03 g/mol
LogP10.60
Rot. Bonds14

About [4-[2-(3-methyl-2-pyridinyl)ethyl]phenyl] 4-[(4-pyridin-2-yloxyphenoxy)methyl]piperidine-1-carboxylate;4-[[4-[(5-methyl-2-pyridinyl)oxy]phenoxy]methyl]piperidine-1-carboxylic acid

[4-[2-(3-methyl-2-pyridinyl)ethyl]phenyl] 4-[(4-pyridin-2-yloxyphenoxy)methyl]piperidine-1-carboxylate;4-[[4-[(5-methyl-2-pyridinyl)oxy]phenoxy]methyl]piperidine-1-carboxylic acid (PubChem CID 159286577) has the molecular formula C51H55N5O8 and a molecular weight of 866.03 g/mol. Its IUPAC name is [4-[2-(3-methyl-2-pyridinyl)ethyl]phenyl] 4-[(4-pyridin-2-yloxyphenoxy)methyl]piperidine-1-carboxylate;4-[[4-[(5-methyl-2-pyridinyl)oxy]phenoxy]methyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name[4-[2-(3-methyl-2-pyridinyl)ethyl]phenyl] 4-[(4-pyridin-2-yloxyphenoxy)methyl]piperidine-1-carboxylate;4-[[4-[(5-methyl-2-pyridinyl)oxy]phenoxy]methyl]piperidine-1-carboxylic acid
PubChem CID159286577
Molecular FormulaC51H55N5O8
Molecular Weight866.03 g/mol
Exact Mass865.41
IUPAC Name[4-[2-(3-methyl-2-pyridinyl)ethyl]phenyl] 4-[(4-pyridin-2-yloxyphenoxy)methyl]piperidine-1-carboxylate;4-[[4-[(5-methyl-2-pyridinyl)oxy]phenoxy]methyl]piperidine-1-carboxylic acid
SMILESCc1ccc(Oc2ccc(OCC3CCN(C(=O)O)CC3)cc2)nc1.Cc1cccnc1CCc1ccc(OC(=O)N2CCC(COc3ccc(Oc4ccccn4)cc3)CC2)cc1
InChIInChI=1S/C32H33N3O4.C19H22N2O4/c1-24-5-4-20-33-30(24)16-9-25-7-10-29(11-8-25)39-32(36)35-21-17-26(18-22-35)23-37-27-12-14-28(15-13-27)38-31-6-2-3-19-34-31;1-14-2-7-18(20-12-14)25-17-5-3-16(4-6-17)24-13-15-8-10-21(11-9-15)19(22)23/h2-8,10-15,19-20,26H,9,16-18,21-23H2,1H3;2-7,12,15H,8-11,13H2,1H3,(H,22,23)
InChIKeyKZOYLFBHTZRUKW-UHFFFAOYSA-N
XLogP10.60
TPSA145.67 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500866.03
LogP ≤ 510.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze [4-[2-(3-methyl-2-pyridinyl)ethyl]phenyl] 4-[(4-pyridin-2-yloxyphenoxy)methyl]piperidine-1-carboxylate;4-[[4-[(5-methyl-2-pyridinyl)oxy]phenoxy]methyl]piperidine-1-carboxylic acid 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 [4-[2-(3-methyl-2-pyridinyl)ethyl]phenyl] 4-[(4-pyridin-2-yloxyphenoxy)methyl]piperidine-1-carboxylate;4-[[4-[(5-methyl-2-pyridinyl)oxy]phenoxy]methyl]piperidine-1-carboxylic acid?
The IUPAC name of [4-[2-(3-methyl-2-pyridinyl)ethyl]phenyl] 4-[(4-pyridin-2-yloxyphenoxy)methyl]piperidine-1-carboxylate;4-[[4-[(5-methyl-2-pyridinyl)oxy]phenoxy]methyl]piperidine-1-carboxylic acid (CID 159286577) is [4-[2-(3-methyl-2-pyridinyl)ethyl]phenyl] 4-[(4-pyridin-2-yloxyphenoxy)methyl]piperidine-1-carboxylate;4-[[4-[(5-methyl-2-pyridinyl)oxy]phenoxy]methyl]piperidine-1-carboxylic acid.
What is the SMILES notation for [4-[2-(3-methyl-2-pyridinyl)ethyl]phenyl] 4-[(4-pyridin-2-yloxyphenoxy)methyl]piperidine-1-carboxylate;4-[[4-[(5-methyl-2-pyridinyl)oxy]phenoxy]methyl]piperidine-1-carboxylic acid?
The canonical SMILES for [4-[2-(3-methyl-2-pyridinyl)ethyl]phenyl] 4-[(4-pyridin-2-yloxyphenoxy)methyl]piperidine-1-carboxylate;4-[[4-[(5-methyl-2-pyridinyl)oxy]phenoxy]methyl]piperidine-1-carboxylic acid is Cc1ccc(Oc2ccc(OCC3CCN(C(=O)O)CC3)cc2)nc1.Cc1cccnc1CCc1ccc(OC(=O)N2CCC(COc3ccc(Oc4ccccn4)cc3)CC2)cc1.
What is the InChIKey of [4-[2-(3-methyl-2-pyridinyl)ethyl]phenyl] 4-[(4-pyridin-2-yloxyphenoxy)methyl]piperidine-1-carboxylate;4-[[4-[(5-methyl-2-pyridinyl)oxy]phenoxy]methyl]piperidine-1-carboxylic acid?
The InChIKey is KZOYLFBHTZRUKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33N3O4.C19H22N2O4/c1-24-5-4-20-33-30(24)16-9-25-7-10-29(11-8-25)39-32(36)35-21-17-26(18-22-35)23-37-27-12-14-28(15-13-27)38-31-6-2-3-19-34-31;1-14-2-7-18(20-12-14)25-17-5-3-16(4-6-17)24-13-15-8-10-21(11-9-15)19(22)23/h2-8,10-15,19-20,26H,9,16-18,21-23H2,1H3;2-7,12,15H,8-11,13H2,1H3,(H,22,23).
What are the key properties of [4-[2-(3-methyl-2-pyridinyl)ethyl]phenyl] 4-[(4-pyridin-2-yloxyphenoxy)methyl]piperidine-1-carboxylate;4-[[4-[(5-methyl-2-pyridinyl)oxy]phenoxy]methyl]piperidine-1-carboxylic acid?
[4-[2-(3-methyl-2-pyridinyl)ethyl]phenyl] 4-[(4-pyridin-2-yloxyphenoxy)methyl]piperidine-1-carboxylate;4-[[4-[(5-methyl-2-pyridinyl)oxy]phenoxy]methyl]piperidine-1-carboxylic acid has a molecular weight of 866.03 g/mol, XLogP of 10.60, 14 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(3-methyl-2-pyridinyl)ethyl]phenyl] 4-[(4-pyridin-2-yloxyphenoxy)methyl]piperidine-1-carboxylate;4-[[4-[(5-methyl-2-pyridinyl)oxy]phenoxy]methyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 159286577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).