[4-(5,6,8,9-tetraoxo-1,4-dihydropyrrolo[3,4-g]quinoxalin-7-yl)piperidin-1-yl] 2,2-dimethylpropanoate

C20H22N4O6 — CID 174502315

IUPAC[4-(5,6,8,9-tetraoxo-1,4-dihydropyrrolo[3,4-g]quinoxalin-7-yl)piperidin-1-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)ON1CCC(n2c(=O)c3c(=O)c4[nH]cc[nH]c4c(=O)c3c2=O)CC1
InChIInChI=1S/C20H22N4O6/c1-20(2,3)19(29)30-23-8-4-10(5-9-23)24-17(27)11-12(18(24)28)16(26)14-13(15(11)25)21-6-7-22-14/h6-7,10,21-22H,4-5,8-9H2,1-3H3
InChIKeyBJOTVMZJFJFYSK-UHFFFAOYSA-N
MW414.42 g/mol
LogP0.47
Rot. Bonds2

About [4-(5,6,8,9-tetraoxo-1,4-dihydropyrrolo[3,4-g]quinoxalin-7-yl)piperidin-1-yl] 2,2-dimethylpropanoate

[4-(5,6,8,9-tetraoxo-1,4-dihydropyrrolo[3,4-g]quinoxalin-7-yl)piperidin-1-yl] 2,2-dimethylpropanoate (PubChem CID 174502315) has the molecular formula C20H22N4O6 and a molecular weight of 414.42 g/mol. Its IUPAC name is [4-(5,6,8,9-tetraoxo-1,4-dihydropyrrolo[3,4-g]quinoxalin-7-yl)piperidin-1-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[4-(5,6,8,9-tetraoxo-1,4-dihydropyrrolo[3,4-g]quinoxalin-7-yl)piperidin-1-yl] 2,2-dimethylpropanoate
PubChem CID174502315
Molecular FormulaC20H22N4O6
Molecular Weight414.42 g/mol
Exact Mass414.15
IUPAC Name[4-(5,6,8,9-tetraoxo-1,4-dihydropyrrolo[3,4-g]quinoxalin-7-yl)piperidin-1-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)ON1CCC(n2c(=O)c3c(=O)c4[nH]cc[nH]c4c(=O)c3c2=O)CC1
InChIInChI=1S/C20H22N4O6/c1-20(2,3)19(29)30-23-8-4-10(5-9-23)24-17(27)11-12(18(24)28)16(26)14-13(15(11)25)21-6-7-22-14/h6-7,10,21-22H,4-5,8-9H2,1-3H3
InChIKeyBJOTVMZJFJFYSK-UHFFFAOYSA-N
XLogP0.47
TPSA134.33 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.42
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Related Compounds

[4-(1,3-dioxoisoindol-2-yl)piperidin-1-yl] 2,2-dimethylpropanoate
CID 175267602
(4-formylpiperidin-1-yl) 2,2-dimethylpropanoate
CID 174553162
(4-carbonochloridoylpiperidin-1-yl) 2,2-dimethylpropanoate
CID 174442879
[4-(3,3-difluoroazetidin-1-yl)piperidin-1-yl] 2,2-dimethylpropanoate
CID 174732113
[4-(iodomethyl)piperidin-1-yl] 2,2-dimethylpropanoate
CID 174751295
[4-(4-fluorobenzoyl)piperidin-1-yl] 2,2-dimethylpropanoate
CID 174578442
[4-(4,6-dimethoxypyrazolo[5,4-d]pyrimidin-1-yl)piperidin-1-yl] 2,2-dimethylpropanoate
CID 174644915
methyl 1-(2,2-dimethylpropanoyloxy)piperidine-4-carboxylate
CID 174789699
[4-(6-chloro-1H-indol-3-yl)piperidin-1-yl] 2,2-dimethylpropanoate
CID 174813867
[(3R)-3-fluoropyrrolidin-1-yl] 2,2-dimethylpropanoate
CID 174512176
[4-(4-methylphenoxy)piperidin-1-yl] 2,2-dimethylpropanoate
CID 174977791
[(3S)-3-sulfanylpyrrolidin-1-yl] 2,2-dimethylpropanoate
CID 174754591

Frequently Asked Questions

What is the IUPAC name of [4-(5,6,8,9-tetraoxo-1,4-dihydropyrrolo[3,4-g]quinoxalin-7-yl)piperidin-1-yl] 2,2-dimethylpropanoate?
The IUPAC name of [4-(5,6,8,9-tetraoxo-1,4-dihydropyrrolo[3,4-g]quinoxalin-7-yl)piperidin-1-yl] 2,2-dimethylpropanoate (CID 174502315) is [4-(5,6,8,9-tetraoxo-1,4-dihydropyrrolo[3,4-g]quinoxalin-7-yl)piperidin-1-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [4-(5,6,8,9-tetraoxo-1,4-dihydropyrrolo[3,4-g]quinoxalin-7-yl)piperidin-1-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [4-(5,6,8,9-tetraoxo-1,4-dihydropyrrolo[3,4-g]quinoxalin-7-yl)piperidin-1-yl] 2,2-dimethylpropanoate is CC(C)(C)C(=O)ON1CCC(n2c(=O)c3c(=O)c4[nH]cc[nH]c4c(=O)c3c2=O)CC1.
What is the InChIKey of [4-(5,6,8,9-tetraoxo-1,4-dihydropyrrolo[3,4-g]quinoxalin-7-yl)piperidin-1-yl] 2,2-dimethylpropanoate?
The InChIKey is BJOTVMZJFJFYSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O6/c1-20(2,3)19(29)30-23-8-4-10(5-9-23)24-17(27)11-12(18(24)28)16(26)14-13(15(11)25)21-6-7-22-14/h6-7,10,21-22H,4-5,8-9H2,1-3H3.
What are the key properties of [4-(5,6,8,9-tetraoxo-1,4-dihydropyrrolo[3,4-g]quinoxalin-7-yl)piperidin-1-yl] 2,2-dimethylpropanoate?
[4-(5,6,8,9-tetraoxo-1,4-dihydropyrrolo[3,4-g]quinoxalin-7-yl)piperidin-1-yl] 2,2-dimethylpropanoate has a molecular weight of 414.42 g/mol, XLogP of 0.47, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5,6,8,9-tetraoxo-1,4-dihydropyrrolo[3,4-g]quinoxalin-7-yl)piperidin-1-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 174502315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).