4-[1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl]-1H-quinoxaline-2,3-dione

C21H20ClN3O4 — CID 10905740

IUPAC4-[1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl]-1H-quinoxaline-2,3-dione
SMILESO=c1[nH]c2ccccc2n(C2CCN(Cc3cc4c(cc3Cl)OCO4)CC2)c1=O
InChIInChI=1S/C21H20ClN3O4/c22-15-10-19-18(28-12-29-19)9-13(15)11-24-7-5-14(6-8-24)25-17-4-2-1-3-16(17)23-20(26)21(25)27/h1-4,9-10,14H,5-8,11-12H2,(H,23,26)
InChIKeyVPZVRDLFBIYDOY-UHFFFAOYSA-N
MW413.86 g/mol
LogP2.91
Rot. Bonds3

About 4-[1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl]-1H-quinoxaline-2,3-dione

4-[1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl]-1H-quinoxaline-2,3-dione (PubChem CID 10905740) has the molecular formula C21H20ClN3O4 and a molecular weight of 413.86 g/mol. Its IUPAC name is 4-[1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl]-1H-quinoxaline-2,3-dione.

Molecular Properties

Compound Name4-[1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl]-1H-quinoxaline-2,3-dione
PubChem CID10905740
Molecular FormulaC21H20ClN3O4
Molecular Weight413.86 g/mol
Exact Mass413.11
IUPAC Name4-[1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl]-1H-quinoxaline-2,3-dione
SMILESO=c1[nH]c2ccccc2n(C2CCN(Cc3cc4c(cc3Cl)OCO4)CC2)c1=O
InChIInChI=1S/C21H20ClN3O4/c22-15-10-19-18(28-12-29-19)9-13(15)11-24-7-5-14(6-8-24)25-17-4-2-1-3-16(17)23-20(26)21(25)27/h1-4,9-10,14H,5-8,11-12H2,(H,23,26)
InChIKeyVPZVRDLFBIYDOY-UHFFFAOYSA-N
XLogP2.91
TPSA76.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.86
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[(6-chloro-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl]-1H-quinoxaline-2,3-dione?
The IUPAC name of 4-[1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl]-1H-quinoxaline-2,3-dione (CID 10905740) is 4-[1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl]-1H-quinoxaline-2,3-dione.
What is the SMILES notation for 4-[1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl]-1H-quinoxaline-2,3-dione?
The canonical SMILES for 4-[1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl]-1H-quinoxaline-2,3-dione is O=c1[nH]c2ccccc2n(C2CCN(Cc3cc4c(cc3Cl)OCO4)CC2)c1=O.
What is the InChIKey of 4-[1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl]-1H-quinoxaline-2,3-dione?
The InChIKey is VPZVRDLFBIYDOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3O4/c22-15-10-19-18(28-12-29-19)9-13(15)11-24-7-5-14(6-8-24)25-17-4-2-1-3-16(17)23-20(26)21(25)27/h1-4,9-10,14H,5-8,11-12H2,(H,23,26).
What are the key properties of 4-[1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl]-1H-quinoxaline-2,3-dione?
4-[1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl]-1H-quinoxaline-2,3-dione has a molecular weight of 413.86 g/mol, XLogP of 2.91, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl]-1H-quinoxaline-2,3-dione is sourced from PubChem (CID 10905740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).