4-(1-cyclooctylpiperidin-4-yl)-1H-quinoxaline-2,3-dione

C21H29N3O2 — CID 25134073

IUPAC4-(1-cyclooctylpiperidin-4-yl)-1H-quinoxaline-2,3-dione
SMILESO=c1[nH]c2ccccc2n(C2CCN(C3CCCCCCC3)CC2)c1=O
InChIInChI=1S/C21H29N3O2/c25-20-21(26)24(19-11-7-6-10-18(19)22-20)17-12-14-23(15-13-17)16-8-4-2-1-3-5-9-16/h6-7,10-11,16-17H,1-5,8-9,12-15H2,(H,22,25)
InChIKeyNMRCIXCOZCASLP-UHFFFAOYSA-N
MW355.48 g/mol
LogP3.44
Rot. Bonds2

About 4-(1-cyclooctylpiperidin-4-yl)-1H-quinoxaline-2,3-dione

4-(1-cyclooctylpiperidin-4-yl)-1H-quinoxaline-2,3-dione (PubChem CID 25134073) has the molecular formula C21H29N3O2 and a molecular weight of 355.48 g/mol. Its IUPAC name is 4-(1-cyclooctylpiperidin-4-yl)-1H-quinoxaline-2,3-dione.

Molecular Properties

Compound Name4-(1-cyclooctylpiperidin-4-yl)-1H-quinoxaline-2,3-dione
PubChem CID25134073
Molecular FormulaC21H29N3O2
Molecular Weight355.48 g/mol
Exact Mass355.23
IUPAC Name4-(1-cyclooctylpiperidin-4-yl)-1H-quinoxaline-2,3-dione
SMILESO=c1[nH]c2ccccc2n(C2CCN(C3CCCCCCC3)CC2)c1=O
InChIInChI=1S/C21H29N3O2/c25-20-21(26)24(19-11-7-6-10-18(19)22-20)17-12-14-23(15-13-17)16-8-4-2-1-3-5-9-16/h6-7,10-11,16-17H,1-5,8-9,12-15H2,(H,22,25)
InChIKeyNMRCIXCOZCASLP-UHFFFAOYSA-N
XLogP3.44
TPSA58.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.48
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(1-cyclooctylpiperidin-4-yl)-1H-quinoxaline-2,3-dione?
The IUPAC name of 4-(1-cyclooctylpiperidin-4-yl)-1H-quinoxaline-2,3-dione (CID 25134073) is 4-(1-cyclooctylpiperidin-4-yl)-1H-quinoxaline-2,3-dione.
What is the SMILES notation for 4-(1-cyclooctylpiperidin-4-yl)-1H-quinoxaline-2,3-dione?
The canonical SMILES for 4-(1-cyclooctylpiperidin-4-yl)-1H-quinoxaline-2,3-dione is O=c1[nH]c2ccccc2n(C2CCN(C3CCCCCCC3)CC2)c1=O.
What is the InChIKey of 4-(1-cyclooctylpiperidin-4-yl)-1H-quinoxaline-2,3-dione?
The InChIKey is NMRCIXCOZCASLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O2/c25-20-21(26)24(19-11-7-6-10-18(19)22-20)17-12-14-23(15-13-17)16-8-4-2-1-3-5-9-16/h6-7,10-11,16-17H,1-5,8-9,12-15H2,(H,22,25).
What are the key properties of 4-(1-cyclooctylpiperidin-4-yl)-1H-quinoxaline-2,3-dione?
4-(1-cyclooctylpiperidin-4-yl)-1H-quinoxaline-2,3-dione has a molecular weight of 355.48 g/mol, XLogP of 3.44, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-cyclooctylpiperidin-4-yl)-1H-quinoxaline-2,3-dione is sourced from PubChem (CID 25134073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).