4-[(2R)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]propanoyl]-1,3-dihydroquinoxalin-2-one

C23H28N4O4+2 — CID 9406689

IUPAC4-[(2R)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]propanoyl]-1,3-dihydroquinoxalin-2-one
SMILESC[C@H](C(=O)N1CC(=O)Nc2ccccc21)[NH+]1CC[NH+](Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C23H26N4O4/c1-16(23(29)27-14-22(28)24-18-4-2-3-5-19(18)27)26-10-8-25(9-11-26)13-17-6-7-20-21(12-17)31-15-30-20/h2-7,12,16H,8-11,13-15H2,1H3,(H,24,28)/p+2/t16-/m1/s1
InChIKeyPJGAQCHDIYARGA-MRXNPFEDSA-P
MW424.50 g/mol
LogP-0.93
Rot. Bonds4

About 4-[(2R)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]propanoyl]-1,3-dihydroquinoxalin-2-one

4-[(2R)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]propanoyl]-1,3-dihydroquinoxalin-2-one (PubChem CID 9406689) has the molecular formula C23H28N4O4+2 and a molecular weight of 424.50 g/mol. Its IUPAC name is 4-[(2R)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]propanoyl]-1,3-dihydroquinoxalin-2-one.

Molecular Properties

Compound Name4-[(2R)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]propanoyl]-1,3-dihydroquinoxalin-2-one
PubChem CID9406689
Molecular FormulaC23H28N4O4+2
Molecular Weight424.50 g/mol
Exact Mass424.21
IUPAC Name4-[(2R)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]propanoyl]-1,3-dihydroquinoxalin-2-one
SMILESC[C@H](C(=O)N1CC(=O)Nc2ccccc21)[NH+]1CC[NH+](Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C23H26N4O4/c1-16(23(29)27-14-22(28)24-18-4-2-3-5-19(18)27)26-10-8-25(9-11-26)13-17-6-7-20-21(12-17)31-15-30-20/h2-7,12,16H,8-11,13-15H2,1H3,(H,24,28)/p+2/t16-/m1/s1
InChIKeyPJGAQCHDIYARGA-MRXNPFEDSA-P
XLogP-0.93
TPSA76.75 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 5-0.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(2R)-2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]propanoyl]-1,3-dihydroquinoxalin-2-one
CID 8924570
4-[(2S)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]propanoyl]-1,3-dihydroquinoxalin-2-one
CID 9406687
4-[2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]acetyl]-1,3-dihydroquinoxalin-2-one
CID 8746830
N-[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]-3-oxo-2,4-dihydroquinoxaline-1-carboxamide
CID 73401740
N-[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]-3-oxo-2,4-dihydroquinoxaline-1-carboxamide
CID 124651411
ethyl 1-[(2S)-1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl]piperidin-1-ium-4-carboxylate
CID 8772961
(2R)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-(benzylcarbamoyl)propanamide
CID 9444546
(2S)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-cyclopropylpropanamide
CID 8546666
(2S)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-(methylcarbamoyl)propanamide
CID 8531273
(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]propan-1-one
CID 8559811
4-[(2R)-2-(4-benzylpiperazine-1,4-diium-1-yl)propanoyl]-3,3-dimethyl-1H-quinoxalin-2-one
CID 9275332
4-[(2S)-2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]propanoyl]-1,3-dihydroquinoxalin-2-one
CID 11931935

Frequently Asked Questions

What is the IUPAC name of 4-[(2R)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]propanoyl]-1,3-dihydroquinoxalin-2-one?
The IUPAC name of 4-[(2R)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]propanoyl]-1,3-dihydroquinoxalin-2-one (CID 9406689) is 4-[(2R)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]propanoyl]-1,3-dihydroquinoxalin-2-one.
What is the SMILES notation for 4-[(2R)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]propanoyl]-1,3-dihydroquinoxalin-2-one?
The canonical SMILES for 4-[(2R)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]propanoyl]-1,3-dihydroquinoxalin-2-one is C[C@H](C(=O)N1CC(=O)Nc2ccccc21)[NH+]1CC[NH+](Cc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of 4-[(2R)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]propanoyl]-1,3-dihydroquinoxalin-2-one?
The InChIKey is PJGAQCHDIYARGA-MRXNPFEDSA-P. The full InChI is InChI=1S/C23H26N4O4/c1-16(23(29)27-14-22(28)24-18-4-2-3-5-19(18)27)26-10-8-25(9-11-26)13-17-6-7-20-21(12-17)31-15-30-20/h2-7,12,16H,8-11,13-15H2,1H3,(H,24,28)/p+2/t16-/m1/s1.
What are the key properties of 4-[(2R)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]propanoyl]-1,3-dihydroquinoxalin-2-one?
4-[(2R)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]propanoyl]-1,3-dihydroquinoxalin-2-one has a molecular weight of 424.50 g/mol, XLogP of -0.93, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]propanoyl]-1,3-dihydroquinoxalin-2-one is sourced from PubChem (CID 9406689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).