7-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-4-ethyl-1H-quinoxaline-2,3-dione

C23H24N4O5 — CID 2459085

IUPAC7-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-4-ethyl-1H-quinoxaline-2,3-dione
SMILESCCn1c(=O)c(=O)[nH]c2cc(C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)ccc21
InChIInChI=1S/C23H24N4O5/c1-2-27-18-5-4-16(12-17(18)24-21(28)23(27)30)22(29)26-9-7-25(8-10-26)13-15-3-6-19-20(11-15)32-14-31-19/h3-6,11-12H,2,7-10,13-14H2,1H3,(H,24,28)
InChIKeyTUOBCIHFBPEVNM-UHFFFAOYSA-N
MW436.47 g/mol
LogP1.40
Rot. Bonds4

About 7-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-4-ethyl-1H-quinoxaline-2,3-dione

7-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-4-ethyl-1H-quinoxaline-2,3-dione (PubChem CID 2459085) has the molecular formula C23H24N4O5 and a molecular weight of 436.47 g/mol. Its IUPAC name is 7-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-4-ethyl-1H-quinoxaline-2,3-dione.

Molecular Properties

Compound Name7-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-4-ethyl-1H-quinoxaline-2,3-dione
PubChem CID2459085
Molecular FormulaC23H24N4O5
Molecular Weight436.47 g/mol
Exact Mass436.17
IUPAC Name7-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-4-ethyl-1H-quinoxaline-2,3-dione
SMILESCCn1c(=O)c(=O)[nH]c2cc(C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)ccc21
InChIInChI=1S/C23H24N4O5/c1-2-27-18-5-4-16(12-17(18)24-21(28)23(27)30)22(29)26-9-7-25(8-10-26)13-15-3-6-19-20(11-15)32-14-31-19/h3-6,11-12H,2,7-10,13-14H2,1H3,(H,24,28)
InChIKeyTUOBCIHFBPEVNM-UHFFFAOYSA-N
XLogP1.40
TPSA96.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.47
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 7-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-4-ethyl-1H-quinoxaline-2,3-dione with MolForge

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Related Compounds

Vesnarinone
CID 5663
1-(4-(4-(Benzo[d][1,3]dioxole-5-carbonyl)piperazin-1-yl)phenyl)ethanone
CID 1245700
5-[4-(1,3-Benzodioxol-5-Ylcarbonyl)piperazin-1-Yl]-2,3-Dihydroinden-1-One
CID 137348519
(2R,8R)-2-(1,3-benzodioxol-5-yl)-6-methyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-11,13,15-triene-4,7-dione
CID 44387675
3-[(3,4-Dimethoxybenzoyl)amino]-4-[[4-(2-oxo-1-pyridinyl)benzoyl]amino]benzamide
CID 122187957
N-(2-aminophenyl)-4-(1,3-benzodioxol-5-ylmethylcarbamothioylamino)benzamide
CID 137659150
Methyl 3-oxo-1-(3,4,5-trimethoxybenzoyl)-2,4-dihydroquinoxaline-6-carboxylate
CID 141462648
N-[4-(4-acetylpiperazin-1-yl)phenyl]-1,3-benzodioxole-5-carboxamide
CID 646586
N-[4-(4-propanoylpiperazin-1-yl)phenyl]-1,3-benzodioxole-5-carboxamide
CID 652011
1,3-Benzodioxol-5-yl(4-phenylpiperazin-1-yl)methanone
CID 660185
N-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxo-1,4-dihydroquinoline-3-carboxamide
CID 664069
N-[4-(1-piperidinylmethyl)phenyl]-1,3-benzodioxole-5-carboxamide
CID 959473

Frequently Asked Questions

What is the IUPAC name of 7-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-4-ethyl-1H-quinoxaline-2,3-dione?
The IUPAC name of 7-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-4-ethyl-1H-quinoxaline-2,3-dione (CID 2459085) is 7-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-4-ethyl-1H-quinoxaline-2,3-dione.
What is the SMILES notation for 7-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-4-ethyl-1H-quinoxaline-2,3-dione?
The canonical SMILES for 7-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-4-ethyl-1H-quinoxaline-2,3-dione is CCn1c(=O)c(=O)[nH]c2cc(C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)ccc21.
What is the InChIKey of 7-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-4-ethyl-1H-quinoxaline-2,3-dione?
The InChIKey is TUOBCIHFBPEVNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O5/c1-2-27-18-5-4-16(12-17(18)24-21(28)23(27)30)22(29)26-9-7-25(8-10-26)13-15-3-6-19-20(11-15)32-14-31-19/h3-6,11-12H,2,7-10,13-14H2,1H3,(H,24,28).
What are the key properties of 7-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-4-ethyl-1H-quinoxaline-2,3-dione?
7-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-4-ethyl-1H-quinoxaline-2,3-dione has a molecular weight of 436.47 g/mol, XLogP of 1.40, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-4-ethyl-1H-quinoxaline-2,3-dione is sourced from PubChem (CID 2459085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).