4-[(2R)-2-(4-benzylpiperazine-1,4-diium-1-yl)propanoyl]-3,3-dimethyl-1H-quinoxalin-2-one

C24H32N4O2+2 — CID 9275332

IUPAC4-[(2R)-2-(4-benzylpiperazine-1,4-diium-1-yl)propanoyl]-3,3-dimethyl-1H-quinoxalin-2-one
SMILESC[C@H](C(=O)N1c2ccccc2NC(=O)C1(C)C)[NH+]1CC[NH+](Cc2ccccc2)CC1
InChIInChI=1S/C24H30N4O2/c1-18(27-15-13-26(14-16-27)17-19-9-5-4-6-10-19)22(29)28-21-12-8-7-11-20(21)25-23(30)24(28,2)3/h4-12,18H,13-17H2,1-3H3,(H,25,30)/p+2/t18-/m1/s1
InChIKeyUADCZRDPKFMYLS-GOSISDBHSA-P
MW408.55 g/mol
LogP0.12
Rot. Bonds4

About 4-[(2R)-2-(4-benzylpiperazine-1,4-diium-1-yl)propanoyl]-3,3-dimethyl-1H-quinoxalin-2-one

4-[(2R)-2-(4-benzylpiperazine-1,4-diium-1-yl)propanoyl]-3,3-dimethyl-1H-quinoxalin-2-one (PubChem CID 9275332) has the molecular formula C24H32N4O2+2 and a molecular weight of 408.55 g/mol. Its IUPAC name is 4-[(2R)-2-(4-benzylpiperazine-1,4-diium-1-yl)propanoyl]-3,3-dimethyl-1H-quinoxalin-2-one.

Molecular Properties

Compound Name4-[(2R)-2-(4-benzylpiperazine-1,4-diium-1-yl)propanoyl]-3,3-dimethyl-1H-quinoxalin-2-one
PubChem CID9275332
Molecular FormulaC24H32N4O2+2
Molecular Weight408.55 g/mol
Exact Mass408.25
IUPAC Name4-[(2R)-2-(4-benzylpiperazine-1,4-diium-1-yl)propanoyl]-3,3-dimethyl-1H-quinoxalin-2-one
SMILESC[C@H](C(=O)N1c2ccccc2NC(=O)C1(C)C)[NH+]1CC[NH+](Cc2ccccc2)CC1
InChIInChI=1S/C24H30N4O2/c1-18(27-15-13-26(14-16-27)17-19-9-5-4-6-10-19)22(29)28-21-12-8-7-11-20(21)25-23(30)24(28,2)3/h4-12,18H,13-17H2,1-3H3,(H,25,30)/p+2/t18-/m1/s1
InChIKeyUADCZRDPKFMYLS-GOSISDBHSA-P
XLogP0.12
TPSA58.29 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.55
LogP ≤ 50.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Analyze 4-[(2R)-2-(4-benzylpiperazine-1,4-diium-1-yl)propanoyl]-3,3-dimethyl-1H-quinoxalin-2-one with MolForge

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Launch Full Analysis

Related Compounds

4-[2-(4-benzylpiperazine-1,4-diium-1-yl)acetyl]-3,3-dimethyl-1H-quinoxalin-2-one
CID 8902382
4-[2-(2-hydroxyethylsulfanyl)propanoyl]-3,3-dimethyl-1H-quinoxalin-2-one
CID 167787193
3,3-dimethyl-4-[(2S)-2-(4-methylpiperazin-1-yl)propanoyl]-1H-quinoxalin-2-one
CID 9250092
4-[(2S)-2-(benzhydrylamino)propanoyl]-3,3-dimethyl-1H-quinoxalin-2-one
CID 41322400
4-[(2R)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]propanoyl]-1,3-dihydroquinoxalin-2-one
CID 9406689
4-[(2S)-2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propanoyl]-3,3-dimethyl-1H-quinoxalin-2-one
CID 9430958
(4R)-5-[2-(4-benzylpiperazine-1,4-diium-1-yl)acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 8541768
3,3-dimethyl-4-[2-(2-methylphenyl)sulfanylpropanoyl]-1H-quinoxalin-2-one
CID 60561671
4-[(2S)-2-(1-benzylimidazol-2-yl)sulfanylpropanoyl]-3,3-dimethyl-1H-quinoxalin-2-one
CID 9292330
3,3-dimethyl-4-[(2S)-2-[methyl-[(2-pyrrolidin-1-ylphenyl)methyl]amino]propanoyl]-1H-quinoxalin-2-one
CID 40821509
4-[2-[cyclopropyl-[(4-fluorophenyl)methyl]amino]propanoyl]-3,3-dimethyl-1H-quinoxalin-2-one
CID 17423053
[(2R)-1-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-1-oxopropan-2-yl] 2-(3-fluorophenyl)acetate
CID 8560509

Frequently Asked Questions

What is the IUPAC name of 4-[(2R)-2-(4-benzylpiperazine-1,4-diium-1-yl)propanoyl]-3,3-dimethyl-1H-quinoxalin-2-one?
The IUPAC name of 4-[(2R)-2-(4-benzylpiperazine-1,4-diium-1-yl)propanoyl]-3,3-dimethyl-1H-quinoxalin-2-one (CID 9275332) is 4-[(2R)-2-(4-benzylpiperazine-1,4-diium-1-yl)propanoyl]-3,3-dimethyl-1H-quinoxalin-2-one.
What is the SMILES notation for 4-[(2R)-2-(4-benzylpiperazine-1,4-diium-1-yl)propanoyl]-3,3-dimethyl-1H-quinoxalin-2-one?
The canonical SMILES for 4-[(2R)-2-(4-benzylpiperazine-1,4-diium-1-yl)propanoyl]-3,3-dimethyl-1H-quinoxalin-2-one is C[C@H](C(=O)N1c2ccccc2NC(=O)C1(C)C)[NH+]1CC[NH+](Cc2ccccc2)CC1.
What is the InChIKey of 4-[(2R)-2-(4-benzylpiperazine-1,4-diium-1-yl)propanoyl]-3,3-dimethyl-1H-quinoxalin-2-one?
The InChIKey is UADCZRDPKFMYLS-GOSISDBHSA-P. The full InChI is InChI=1S/C24H30N4O2/c1-18(27-15-13-26(14-16-27)17-19-9-5-4-6-10-19)22(29)28-21-12-8-7-11-20(21)25-23(30)24(28,2)3/h4-12,18H,13-17H2,1-3H3,(H,25,30)/p+2/t18-/m1/s1.
What are the key properties of 4-[(2R)-2-(4-benzylpiperazine-1,4-diium-1-yl)propanoyl]-3,3-dimethyl-1H-quinoxalin-2-one?
4-[(2R)-2-(4-benzylpiperazine-1,4-diium-1-yl)propanoyl]-3,3-dimethyl-1H-quinoxalin-2-one has a molecular weight of 408.55 g/mol, XLogP of 0.12, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R)-2-(4-benzylpiperazine-1,4-diium-1-yl)propanoyl]-3,3-dimethyl-1H-quinoxalin-2-one is sourced from PubChem (CID 9275332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).