6-[(2R)-4-benzyl-2-methylpiperazine-1-carbonyl]-1,4-dihydroquinoxaline-2,3-dione

C21H22N4O3 — CID 136580423

IUPAC6-[(2R)-4-benzyl-2-methylpiperazine-1-carbonyl]-1,4-dihydroquinoxaline-2,3-dione
SMILESC[C@@H]1CN(Cc2ccccc2)CCN1C(=O)c1ccc2[nH]c(=O)c(=O)[nH]c2c1
InChIInChI=1S/C21H22N4O3/c1-14-12-24(13-15-5-3-2-4-6-15)9-10-25(14)21(28)16-7-8-17-18(11-16)23-20(27)19(26)22-17/h2-8,11,14H,9-10,12-13H2,1H3,(H,22,26)(H,23,27)/t14-/m1/s1
InChIKeyQBHIQJUQRLKOKI-CQSZACIVSA-N
MW378.43 g/mol
LogP1.56
Rot. Bonds3

About 6-[(2R)-4-benzyl-2-methylpiperazine-1-carbonyl]-1,4-dihydroquinoxaline-2,3-dione

6-[(2R)-4-benzyl-2-methylpiperazine-1-carbonyl]-1,4-dihydroquinoxaline-2,3-dione (PubChem CID 136580423) has the molecular formula C21H22N4O3 and a molecular weight of 378.43 g/mol. Its IUPAC name is 6-[(2R)-4-benzyl-2-methylpiperazine-1-carbonyl]-1,4-dihydroquinoxaline-2,3-dione.

Molecular Properties

Compound Name6-[(2R)-4-benzyl-2-methylpiperazine-1-carbonyl]-1,4-dihydroquinoxaline-2,3-dione
PubChem CID136580423
Molecular FormulaC21H22N4O3
Molecular Weight378.43 g/mol
Exact Mass378.17
IUPAC Name6-[(2R)-4-benzyl-2-methylpiperazine-1-carbonyl]-1,4-dihydroquinoxaline-2,3-dione
SMILESC[C@@H]1CN(Cc2ccccc2)CCN1C(=O)c1ccc2[nH]c(=O)c(=O)[nH]c2c1
InChIInChI=1S/C21H22N4O3/c1-14-12-24(13-15-5-3-2-4-6-15)9-10-25(14)21(28)16-7-8-17-18(11-16)23-20(27)19(26)22-17/h2-8,11,14H,9-10,12-13H2,1H3,(H,22,26)(H,23,27)/t14-/m1/s1
InChIKeyQBHIQJUQRLKOKI-CQSZACIVSA-N
XLogP1.56
TPSA89.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-[(2R)-4-benzyl-2-methylpiperazine-1-carbonyl]-1,4-dihydroquinoxaline-2,3-dione with MolForge

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Related Compounds

[(2S)-4-benzyl-2-methylpiperazin-1-yl]-phenylmethanone
CID 129363222
(4-benzyl-2-methylpiperazin-1-yl)-phenylmethanone
CID 10708948
5-(4-benzylpiperazine-1-carbonyl)-1,3-dihydrobenzimidazol-2-one
CID 110692320
(2S)-4-benzyl-2-methyl-N-[4-[(2R)-2-methylpiperidine-1-carbonyl]phenyl]piperazine-1-carboxamide
CID 95788889
3-[(2R)-4-benzyl-2-methyl-1,4-diazepane-1-carbonyl]-1H-pyridin-2-one
CID 95635367
(6-chloro-3-pyridinyl)-[(2S)-4-[(3-methoxyphenyl)methyl]-2-methylpiperazin-1-yl]methanone
CID 16671311
(4-benzyl-2-methyl-1,4-diazepan-1-yl)-[5-(hydroxymethyl)furan-3-yl]methanone
CID 126824447
N-[2-(1-benzylpiperidin-4-yl)ethyl]-2,3-dioxo-1,4-dihydroquinoxaline-6-carboxamide
CID 23474665
3-amino-1-(4-benzyl-2-methylpiperazin-1-yl)butan-1-one
CID 119884612
1-[(2R)-4-benzyl-2-methylpiperazin-1-yl]-2-piperidin-4-ylethanone
CID 119886406
1-[5-[1-(4-benzyl-2-methylpiperazin-1-yl)ethenyl]-1H-indol-3-yl]ethenamine
CID 142871654
1-(4-benzyl-2-methylpiperazin-1-yl)-3-(2,4,6-trimethylphenyl)propan-1-one
CID 78042643

Frequently Asked Questions

What is the IUPAC name of 6-[(2R)-4-benzyl-2-methylpiperazine-1-carbonyl]-1,4-dihydroquinoxaline-2,3-dione?
The IUPAC name of 6-[(2R)-4-benzyl-2-methylpiperazine-1-carbonyl]-1,4-dihydroquinoxaline-2,3-dione (CID 136580423) is 6-[(2R)-4-benzyl-2-methylpiperazine-1-carbonyl]-1,4-dihydroquinoxaline-2,3-dione.
What is the SMILES notation for 6-[(2R)-4-benzyl-2-methylpiperazine-1-carbonyl]-1,4-dihydroquinoxaline-2,3-dione?
The canonical SMILES for 6-[(2R)-4-benzyl-2-methylpiperazine-1-carbonyl]-1,4-dihydroquinoxaline-2,3-dione is C[C@@H]1CN(Cc2ccccc2)CCN1C(=O)c1ccc2[nH]c(=O)c(=O)[nH]c2c1.
What is the InChIKey of 6-[(2R)-4-benzyl-2-methylpiperazine-1-carbonyl]-1,4-dihydroquinoxaline-2,3-dione?
The InChIKey is QBHIQJUQRLKOKI-CQSZACIVSA-N. The full InChI is InChI=1S/C21H22N4O3/c1-14-12-24(13-15-5-3-2-4-6-15)9-10-25(14)21(28)16-7-8-17-18(11-16)23-20(27)19(26)22-17/h2-8,11,14H,9-10,12-13H2,1H3,(H,22,26)(H,23,27)/t14-/m1/s1.
What are the key properties of 6-[(2R)-4-benzyl-2-methylpiperazine-1-carbonyl]-1,4-dihydroquinoxaline-2,3-dione?
6-[(2R)-4-benzyl-2-methylpiperazine-1-carbonyl]-1,4-dihydroquinoxaline-2,3-dione has a molecular weight of 378.43 g/mol, XLogP of 1.56, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2R)-4-benzyl-2-methylpiperazine-1-carbonyl]-1,4-dihydroquinoxaline-2,3-dione is sourced from PubChem (CID 136580423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).