3-[2-[1-[2-[4-[(5-methyl-2-pyridinyl)amino]piperidin-1-yl]ethyl]cyclohexyl]ethyl]furan-2-carboxylic acid

C26H37N3O3 — CID 91590904

IUPAC3-[2-[1-[2-[4-[(5-methyl-2-pyridinyl)amino]piperidin-1-yl]ethyl]cyclohexyl]ethyl]furan-2-carboxylic acid
SMILESCc1ccc(NC2CCN(CCC3(CCc4ccoc4C(=O)O)CCCCC3)CC2)nc1
InChIInChI=1S/C26H37N3O3/c1-20-5-6-23(27-19-20)28-22-8-15-29(16-9-22)17-14-26(11-3-2-4-12-26)13-7-21-10-18-32-24(21)25(30)31/h5-6,10,18-19,22H,2-4,7-9,11-17H2,1H3,(H,27,28)(H,30,31)
InChIKeyUIJHYNDUBIUSMV-UHFFFAOYSA-N
MW439.60 g/mol
LogP5.53
Rot. Bonds9

About 3-[2-[1-[2-[4-[(5-methyl-2-pyridinyl)amino]piperidin-1-yl]ethyl]cyclohexyl]ethyl]furan-2-carboxylic acid

3-[2-[1-[2-[4-[(5-methyl-2-pyridinyl)amino]piperidin-1-yl]ethyl]cyclohexyl]ethyl]furan-2-carboxylic acid (PubChem CID 91590904) has the molecular formula C26H37N3O3 and a molecular weight of 439.60 g/mol. Its IUPAC name is 3-[2-[1-[2-[4-[(5-methyl-2-pyridinyl)amino]piperidin-1-yl]ethyl]cyclohexyl]ethyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name3-[2-[1-[2-[4-[(5-methyl-2-pyridinyl)amino]piperidin-1-yl]ethyl]cyclohexyl]ethyl]furan-2-carboxylic acid
PubChem CID91590904
Molecular FormulaC26H37N3O3
Molecular Weight439.60 g/mol
Exact Mass439.28
IUPAC Name3-[2-[1-[2-[4-[(5-methyl-2-pyridinyl)amino]piperidin-1-yl]ethyl]cyclohexyl]ethyl]furan-2-carboxylic acid
SMILESCc1ccc(NC2CCN(CCC3(CCc4ccoc4C(=O)O)CCCCC3)CC2)nc1
InChIInChI=1S/C26H37N3O3/c1-20-5-6-23(27-19-20)28-22-8-15-29(16-9-22)17-14-26(11-3-2-4-12-26)13-7-21-10-18-32-24(21)25(30)31/h5-6,10,18-19,22H,2-4,7-9,11-17H2,1H3,(H,27,28)(H,30,31)
InChIKeyUIJHYNDUBIUSMV-UHFFFAOYSA-N
XLogP5.53
TPSA78.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.60
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[1-[2-[4-[(5-methyl-2-pyridinyl)amino]piperidin-1-yl]ethyl]cyclohexyl]ethyl]furan-2-carboxylic acid?
The IUPAC name of 3-[2-[1-[2-[4-[(5-methyl-2-pyridinyl)amino]piperidin-1-yl]ethyl]cyclohexyl]ethyl]furan-2-carboxylic acid (CID 91590904) is 3-[2-[1-[2-[4-[(5-methyl-2-pyridinyl)amino]piperidin-1-yl]ethyl]cyclohexyl]ethyl]furan-2-carboxylic acid.
What is the SMILES notation for 3-[2-[1-[2-[4-[(5-methyl-2-pyridinyl)amino]piperidin-1-yl]ethyl]cyclohexyl]ethyl]furan-2-carboxylic acid?
The canonical SMILES for 3-[2-[1-[2-[4-[(5-methyl-2-pyridinyl)amino]piperidin-1-yl]ethyl]cyclohexyl]ethyl]furan-2-carboxylic acid is Cc1ccc(NC2CCN(CCC3(CCc4ccoc4C(=O)O)CCCCC3)CC2)nc1.
What is the InChIKey of 3-[2-[1-[2-[4-[(5-methyl-2-pyridinyl)amino]piperidin-1-yl]ethyl]cyclohexyl]ethyl]furan-2-carboxylic acid?
The InChIKey is UIJHYNDUBIUSMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N3O3/c1-20-5-6-23(27-19-20)28-22-8-15-29(16-9-22)17-14-26(11-3-2-4-12-26)13-7-21-10-18-32-24(21)25(30)31/h5-6,10,18-19,22H,2-4,7-9,11-17H2,1H3,(H,27,28)(H,30,31).
What are the key properties of 3-[2-[1-[2-[4-[(5-methyl-2-pyridinyl)amino]piperidin-1-yl]ethyl]cyclohexyl]ethyl]furan-2-carboxylic acid?
3-[2-[1-[2-[4-[(5-methyl-2-pyridinyl)amino]piperidin-1-yl]ethyl]cyclohexyl]ethyl]furan-2-carboxylic acid has a molecular weight of 439.60 g/mol, XLogP of 5.53, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[1-[2-[4-[(5-methyl-2-pyridinyl)amino]piperidin-1-yl]ethyl]cyclohexyl]ethyl]furan-2-carboxylic acid is sourced from PubChem (CID 91590904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).