4-[(2S)-2-[4-(4-methoxyphenyl)piperazin-1-yl]propanoyl]-3,3-dimethyl-1H-quinoxalin-2-one

C24H30N4O3 — CID 9462111

IUPAC4-[(2S)-2-[4-(4-methoxyphenyl)piperazin-1-yl]propanoyl]-3,3-dimethyl-1H-quinoxalin-2-one
SMILESCOc1ccc(N2CCN([C@@H](C)C(=O)N3c4ccccc4NC(=O)C3(C)C)CC2)cc1
InChIInChI=1S/C24H30N4O3/c1-17(26-13-15-27(16-14-26)18-9-11-19(31-4)12-10-18)22(29)28-21-8-6-5-7-20(21)25-23(30)24(28,2)3/h5-12,17H,13-16H2,1-4H3,(H,25,30)/t17-/m0/s1
InChIKeyHLKNHDMQDNPKJH-KRWDZBQOSA-N
MW422.53 g/mol
LogP2.97
Rot. Bonds4

About 4-[(2S)-2-[4-(4-methoxyphenyl)piperazin-1-yl]propanoyl]-3,3-dimethyl-1H-quinoxalin-2-one

4-[(2S)-2-[4-(4-methoxyphenyl)piperazin-1-yl]propanoyl]-3,3-dimethyl-1H-quinoxalin-2-one (PubChem CID 9462111) has the molecular formula C24H30N4O3 and a molecular weight of 422.53 g/mol. Its IUPAC name is 4-[(2S)-2-[4-(4-methoxyphenyl)piperazin-1-yl]propanoyl]-3,3-dimethyl-1H-quinoxalin-2-one.

Molecular Properties

Compound Name4-[(2S)-2-[4-(4-methoxyphenyl)piperazin-1-yl]propanoyl]-3,3-dimethyl-1H-quinoxalin-2-one
PubChem CID9462111
Molecular FormulaC24H30N4O3
Molecular Weight422.53 g/mol
Exact Mass422.23
IUPAC Name4-[(2S)-2-[4-(4-methoxyphenyl)piperazin-1-yl]propanoyl]-3,3-dimethyl-1H-quinoxalin-2-one
SMILESCOc1ccc(N2CCN([C@@H](C)C(=O)N3c4ccccc4NC(=O)C3(C)C)CC2)cc1
InChIInChI=1S/C24H30N4O3/c1-17(26-13-15-27(16-14-26)18-9-11-19(31-4)12-10-18)22(29)28-21-8-6-5-7-20(21)25-23(30)24(28,2)3/h5-12,17H,13-16H2,1-4H3,(H,25,30)/t17-/m0/s1
InChIKeyHLKNHDMQDNPKJH-KRWDZBQOSA-N
XLogP2.97
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

3,3-dimethyl-4-[(2S)-2-(4-methylpiperazin-1-yl)propanoyl]-1H-quinoxalin-2-one
CID 9250092
4-[(2S)-2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propanoyl]-3,3-dimethyl-1H-quinoxalin-2-one
CID 9430958
(2S)-N-tert-butyl-2-[4-(4-methoxyphenyl)piperazin-1-yl]propanamide
CID 9461848
2-[4-(4-methoxyphenyl)piperazin-1-yl]-N-(2-methylpropyl)propanamide
CID 46162037
2-[4-(4-methoxyphenyl)piperazin-1-yl]-N-propylpropanamide
CID 51242874
(2R)-N-[(2-methoxyphenyl)methyl]-2-[4-(4-methoxyphenyl)piperazin-1-yl]propanamide
CID 9461984
N-[(2-methoxyphenyl)methyl]-2-[4-(4-methoxyphenyl)piperazin-1-yl]propanamide
CID 51242875
(2R)-N-[(4-methoxyphenyl)methyl]-2-(4-phenylpiperazin-1-yl)propanamide
CID 40680683
4-[(2S)-2-(benzhydrylamino)propanoyl]-3,3-dimethyl-1H-quinoxalin-2-one
CID 41322400
3,3-dimethyl-4-[2-(2-methylphenyl)sulfanylpropanoyl]-1H-quinoxalin-2-one
CID 60561671
3,3-dimethyl-4-[(2S)-2-[methyl-[(2-pyrrolidin-1-ylphenyl)methyl]amino]propanoyl]-1H-quinoxalin-2-one
CID 40821509
2-[4-(4-methoxyphenyl)piperazin-1-yl]-1-(2-methyl-1H-indol-3-yl)propan-1-one
CID 18082753

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-2-[4-(4-methoxyphenyl)piperazin-1-yl]propanoyl]-3,3-dimethyl-1H-quinoxalin-2-one?
The IUPAC name of 4-[(2S)-2-[4-(4-methoxyphenyl)piperazin-1-yl]propanoyl]-3,3-dimethyl-1H-quinoxalin-2-one (CID 9462111) is 4-[(2S)-2-[4-(4-methoxyphenyl)piperazin-1-yl]propanoyl]-3,3-dimethyl-1H-quinoxalin-2-one.
What is the SMILES notation for 4-[(2S)-2-[4-(4-methoxyphenyl)piperazin-1-yl]propanoyl]-3,3-dimethyl-1H-quinoxalin-2-one?
The canonical SMILES for 4-[(2S)-2-[4-(4-methoxyphenyl)piperazin-1-yl]propanoyl]-3,3-dimethyl-1H-quinoxalin-2-one is COc1ccc(N2CCN([C@@H](C)C(=O)N3c4ccccc4NC(=O)C3(C)C)CC2)cc1.
What is the InChIKey of 4-[(2S)-2-[4-(4-methoxyphenyl)piperazin-1-yl]propanoyl]-3,3-dimethyl-1H-quinoxalin-2-one?
The InChIKey is HLKNHDMQDNPKJH-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H30N4O3/c1-17(26-13-15-27(16-14-26)18-9-11-19(31-4)12-10-18)22(29)28-21-8-6-5-7-20(21)25-23(30)24(28,2)3/h5-12,17H,13-16H2,1-4H3,(H,25,30)/t17-/m0/s1.
What are the key properties of 4-[(2S)-2-[4-(4-methoxyphenyl)piperazin-1-yl]propanoyl]-3,3-dimethyl-1H-quinoxalin-2-one?
4-[(2S)-2-[4-(4-methoxyphenyl)piperazin-1-yl]propanoyl]-3,3-dimethyl-1H-quinoxalin-2-one has a molecular weight of 422.53 g/mol, XLogP of 2.97, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-2-[4-(4-methoxyphenyl)piperazin-1-yl]propanoyl]-3,3-dimethyl-1H-quinoxalin-2-one is sourced from PubChem (CID 9462111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).