2-oxido-3-[3-[4-(oxolan-2-ylmethyl)piperazin-1-yl]propyl]-1,2-dihydrotriazolo[4,5-g]quinolin-2-ium-4,9-dione

C21H28N6O4 — CID 130182251

IUPAC2-oxido-3-[3-[4-(oxolan-2-ylmethyl)piperazin-1-yl]propyl]-1,2-dihydrotriazolo[4,5-g]quinolin-2-ium-4,9-dione
SMILESO=C1C2=C(C(=O)c3ncccc31)N(CCCN1CCN(CC3CCCO3)CC1)[NH+]([O-])N2
InChIInChI=1S/C21H28N6O4/c28-20-16-5-1-6-22-17(16)21(29)19-18(20)23-27(30)26(19)8-3-7-24-9-11-25(12-10-24)14-15-4-2-13-31-15/h1,5-6,15,23,27H,2-4,7-14H2
InChIKeyQEWVDHNMGQFULT-UHFFFAOYSA-N
MW428.49 g/mol
LogP-1.02
Rot. Bonds6

About 2-oxido-3-[3-[4-(oxolan-2-ylmethyl)piperazin-1-yl]propyl]-1,2-dihydrotriazolo[4,5-g]quinolin-2-ium-4,9-dione

2-oxido-3-[3-[4-(oxolan-2-ylmethyl)piperazin-1-yl]propyl]-1,2-dihydrotriazolo[4,5-g]quinolin-2-ium-4,9-dione (PubChem CID 130182251) has the molecular formula C21H28N6O4 and a molecular weight of 428.49 g/mol. Its IUPAC name is 2-oxido-3-[3-[4-(oxolan-2-ylmethyl)piperazin-1-yl]propyl]-1,2-dihydrotriazolo[4,5-g]quinolin-2-ium-4,9-dione.

Molecular Properties

Compound Name2-oxido-3-[3-[4-(oxolan-2-ylmethyl)piperazin-1-yl]propyl]-1,2-dihydrotriazolo[4,5-g]quinolin-2-ium-4,9-dione
PubChem CID130182251
Molecular FormulaC21H28N6O4
Molecular Weight428.49 g/mol
Exact Mass428.22
IUPAC Name2-oxido-3-[3-[4-(oxolan-2-ylmethyl)piperazin-1-yl]propyl]-1,2-dihydrotriazolo[4,5-g]quinolin-2-ium-4,9-dione
SMILESO=C1C2=C(C(=O)c3ncccc31)N(CCCN1CCN(CC3CCCO3)CC1)[NH+]([O-])N2
InChIInChI=1S/C21H28N6O4/c28-20-16-5-1-6-22-17(16)21(29)19-18(20)23-27(30)26(19)8-3-7-24-9-11-25(12-10-24)14-15-4-2-13-31-15/h1,5-6,15,23,27H,2-4,7-14H2
InChIKeyQEWVDHNMGQFULT-UHFFFAOYSA-N
XLogP-1.02
TPSA105.51 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 5-1.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-oxido-3-[3-[4-(oxolan-2-ylmethyl)piperazin-1-yl]propyl]-1,2-dihydrotriazolo[4,5-g]quinolin-2-ium-4,9-dione with MolForge

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Related Compounds

3-[3-[4-(oxolan-2-ylmethyl)piperazin-1-yl]propyl]triazolo[4,5-g]quinoline-4,9-dione
CID 130182221
[4-[[(2R)-oxolan-2-yl]methyl]piperazin-1-yl]-pyridin-2-ylmethanone
CID 9209032
1-[2-(3-ethoxyphenoxy)ethyl]-4-(oxolan-2-ylmethyl)piperazine
CID 50956772
3-[4-(oxolan-2-ylmethyl)piperazin-1-yl]propan-1-amine
CID 16768404
3-[2-[4-[[(2R)-oxolan-2-yl]methyl]piperazin-1-yl]ethyl]-1,3-benzoxazol-2-one
CID 94032087
5-[4-(oxolan-2-ylmethyl)piperazin-1-yl]pentan-1-amine
CID 43253069
4-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)piperazine-1-carboxamide
CID 47014446
2-[4-(oxolan-2-ylmethyl)piperazin-1-yl]-5-[(Z)-pyrrolo[2,3-b]pyridin-3-ylidenemethyl]-1H-imidazol-4-ol;dihydrochloride
CID 135712650
2-[4-[[(2S)-oxolan-2-yl]methyl]piperazin-1-yl]ethanol
CID 94190741
1-[3-[4-(oxolan-2-ylmethyl)piperazin-1-yl]propyl]indole-3-carboxamide
CID 143503064
N-(benzylsulfamoyl)-1-(oxolan-2-ylmethyl)piperidin-4-amine
CID 56914733
(5S)-3-[[(2R)-oxolan-2-yl]methyl]-5-[1-(3-phenylpropyl)piperidin-4-yl]-5-pyridin-2-ylimidazolidine-2,4-dione
CID 42438417

Frequently Asked Questions

What is the IUPAC name of 2-oxido-3-[3-[4-(oxolan-2-ylmethyl)piperazin-1-yl]propyl]-1,2-dihydrotriazolo[4,5-g]quinolin-2-ium-4,9-dione?
The IUPAC name of 2-oxido-3-[3-[4-(oxolan-2-ylmethyl)piperazin-1-yl]propyl]-1,2-dihydrotriazolo[4,5-g]quinolin-2-ium-4,9-dione (CID 130182251) is 2-oxido-3-[3-[4-(oxolan-2-ylmethyl)piperazin-1-yl]propyl]-1,2-dihydrotriazolo[4,5-g]quinolin-2-ium-4,9-dione.
What is the SMILES notation for 2-oxido-3-[3-[4-(oxolan-2-ylmethyl)piperazin-1-yl]propyl]-1,2-dihydrotriazolo[4,5-g]quinolin-2-ium-4,9-dione?
The canonical SMILES for 2-oxido-3-[3-[4-(oxolan-2-ylmethyl)piperazin-1-yl]propyl]-1,2-dihydrotriazolo[4,5-g]quinolin-2-ium-4,9-dione is O=C1C2=C(C(=O)c3ncccc31)N(CCCN1CCN(CC3CCCO3)CC1)[NH+]([O-])N2.
What is the InChIKey of 2-oxido-3-[3-[4-(oxolan-2-ylmethyl)piperazin-1-yl]propyl]-1,2-dihydrotriazolo[4,5-g]quinolin-2-ium-4,9-dione?
The InChIKey is QEWVDHNMGQFULT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O4/c28-20-16-5-1-6-22-17(16)21(29)19-18(20)23-27(30)26(19)8-3-7-24-9-11-25(12-10-24)14-15-4-2-13-31-15/h1,5-6,15,23,27H,2-4,7-14H2.
What are the key properties of 2-oxido-3-[3-[4-(oxolan-2-ylmethyl)piperazin-1-yl]propyl]-1,2-dihydrotriazolo[4,5-g]quinolin-2-ium-4,9-dione?
2-oxido-3-[3-[4-(oxolan-2-ylmethyl)piperazin-1-yl]propyl]-1,2-dihydrotriazolo[4,5-g]quinolin-2-ium-4,9-dione has a molecular weight of 428.49 g/mol, XLogP of -1.02, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxido-3-[3-[4-(oxolan-2-ylmethyl)piperazin-1-yl]propyl]-1,2-dihydrotriazolo[4,5-g]quinolin-2-ium-4,9-dione is sourced from PubChem (CID 130182251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).