4-[4-(1-cyclooctylpiperidin-4-yl)-3-oxoquinoxalin-2-yl]-3-methylbutanoic acid

C26H37N3O3 — CID 159717370

IUPAC4-[4-(1-cyclooctylpiperidin-4-yl)-3-oxoquinoxalin-2-yl]-3-methylbutanoic acid
SMILESCC(CC(=O)O)Cc1nc2ccccc2n(C2CCN(C3CCCCCCC3)CC2)c1=O
InChIInChI=1S/C26H37N3O3/c1-19(18-25(30)31)17-23-26(32)29(24-12-8-7-11-22(24)27-23)21-13-15-28(16-14-21)20-9-5-3-2-4-6-10-20/h7-8,11-12,19-21H,2-6,9-10,13-18H2,1H3,(H,30,31)
InChIKeyYTUOKRXZPXTLJG-UHFFFAOYSA-N
MW439.60 g/mol
LogP4.80
Rot. Bonds6

About 4-[4-(1-cyclooctylpiperidin-4-yl)-3-oxoquinoxalin-2-yl]-3-methylbutanoic acid

4-[4-(1-cyclooctylpiperidin-4-yl)-3-oxoquinoxalin-2-yl]-3-methylbutanoic acid (PubChem CID 159717370) has the molecular formula C26H37N3O3 and a molecular weight of 439.60 g/mol. Its IUPAC name is 4-[4-(1-cyclooctylpiperidin-4-yl)-3-oxoquinoxalin-2-yl]-3-methylbutanoic acid.

Molecular Properties

Compound Name4-[4-(1-cyclooctylpiperidin-4-yl)-3-oxoquinoxalin-2-yl]-3-methylbutanoic acid
PubChem CID159717370
Molecular FormulaC26H37N3O3
Molecular Weight439.60 g/mol
Exact Mass439.28
IUPAC Name4-[4-(1-cyclooctylpiperidin-4-yl)-3-oxoquinoxalin-2-yl]-3-methylbutanoic acid
SMILESCC(CC(=O)O)Cc1nc2ccccc2n(C2CCN(C3CCCCCCC3)CC2)c1=O
InChIInChI=1S/C26H37N3O3/c1-19(18-25(30)31)17-23-26(32)29(24-12-8-7-11-22(24)27-23)21-13-15-28(16-14-21)20-9-5-3-2-4-6-10-20/h7-8,11-12,19-21H,2-6,9-10,13-18H2,1H3,(H,30,31)
InChIKeyYTUOKRXZPXTLJG-UHFFFAOYSA-N
XLogP4.80
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.60
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(1-cyclooctylpiperidin-4-yl)-3-oxoquinoxalin-2-yl]-3-methylbutanoic acid?
The IUPAC name of 4-[4-(1-cyclooctylpiperidin-4-yl)-3-oxoquinoxalin-2-yl]-3-methylbutanoic acid (CID 159717370) is 4-[4-(1-cyclooctylpiperidin-4-yl)-3-oxoquinoxalin-2-yl]-3-methylbutanoic acid.
What is the SMILES notation for 4-[4-(1-cyclooctylpiperidin-4-yl)-3-oxoquinoxalin-2-yl]-3-methylbutanoic acid?
The canonical SMILES for 4-[4-(1-cyclooctylpiperidin-4-yl)-3-oxoquinoxalin-2-yl]-3-methylbutanoic acid is CC(CC(=O)O)Cc1nc2ccccc2n(C2CCN(C3CCCCCCC3)CC2)c1=O.
What is the InChIKey of 4-[4-(1-cyclooctylpiperidin-4-yl)-3-oxoquinoxalin-2-yl]-3-methylbutanoic acid?
The InChIKey is YTUOKRXZPXTLJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N3O3/c1-19(18-25(30)31)17-23-26(32)29(24-12-8-7-11-22(24)27-23)21-13-15-28(16-14-21)20-9-5-3-2-4-6-10-20/h7-8,11-12,19-21H,2-6,9-10,13-18H2,1H3,(H,30,31).
What are the key properties of 4-[4-(1-cyclooctylpiperidin-4-yl)-3-oxoquinoxalin-2-yl]-3-methylbutanoic acid?
4-[4-(1-cyclooctylpiperidin-4-yl)-3-oxoquinoxalin-2-yl]-3-methylbutanoic acid has a molecular weight of 439.60 g/mol, XLogP of 4.80, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1-cyclooctylpiperidin-4-yl)-3-oxoquinoxalin-2-yl]-3-methylbutanoic acid is sourced from PubChem (CID 159717370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).