1-[(2S)-4-(cyclopropanecarbonyl)-2-methyl-6-[1-(2-methylpropyl)pyrazol-4-yl]-2,3-dihydroquinoxalin-1-yl]ethanone

C22H28N4O2 — CID 118078959

IUPAC1-[(2S)-4-(cyclopropanecarbonyl)-2-methyl-6-[1-(2-methylpropyl)pyrazol-4-yl]-2,3-dihydroquinoxalin-1-yl]ethanone
SMILESCC(=O)N1c2ccc(-c3cnn(CC(C)C)c3)cc2N(C(=O)C2CC2)C[C@@H]1C
InChIInChI=1S/C22H28N4O2/c1-14(2)11-24-13-19(10-23-24)18-7-8-20-21(9-18)25(22(28)17-5-6-17)12-15(3)26(20)16(4)27/h7-10,13-15,17H,5-6,11-12H2,1-4H3/t15-/m0/s1
InChIKeyILGSGVYRLSICFC-HNNXBMFYSA-N
MW380.49 g/mol
LogP3.70
Rot. Bonds4

About 1-[(2S)-4-(cyclopropanecarbonyl)-2-methyl-6-[1-(2-methylpropyl)pyrazol-4-yl]-2,3-dihydroquinoxalin-1-yl]ethanone

1-[(2S)-4-(cyclopropanecarbonyl)-2-methyl-6-[1-(2-methylpropyl)pyrazol-4-yl]-2,3-dihydroquinoxalin-1-yl]ethanone (PubChem CID 118078959) has the molecular formula C22H28N4O2 and a molecular weight of 380.49 g/mol. Its IUPAC name is 1-[(2S)-4-(cyclopropanecarbonyl)-2-methyl-6-[1-(2-methylpropyl)pyrazol-4-yl]-2,3-dihydroquinoxalin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(2S)-4-(cyclopropanecarbonyl)-2-methyl-6-[1-(2-methylpropyl)pyrazol-4-yl]-2,3-dihydroquinoxalin-1-yl]ethanone
PubChem CID118078959
Molecular FormulaC22H28N4O2
Molecular Weight380.49 g/mol
Exact Mass380.22
IUPAC Name1-[(2S)-4-(cyclopropanecarbonyl)-2-methyl-6-[1-(2-methylpropyl)pyrazol-4-yl]-2,3-dihydroquinoxalin-1-yl]ethanone
SMILESCC(=O)N1c2ccc(-c3cnn(CC(C)C)c3)cc2N(C(=O)C2CC2)C[C@@H]1C
InChIInChI=1S/C22H28N4O2/c1-14(2)11-24-13-19(10-23-24)18-7-8-20-21(9-18)25(22(28)17-5-6-17)12-15(3)26(20)16(4)27/h7-10,13-15,17H,5-6,11-12H2,1-4H3/t15-/m0/s1
InChIKeyILGSGVYRLSICFC-HNNXBMFYSA-N
XLogP3.70
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N,N-diethyl-2-[4-[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]piperazin-1-yl]-2-phenylacetamide
CID 58055778
1-[(2S)-4-(cyclopropanecarbonyl)-2-methyl-6-[1-(oxetan-3-yl)pyrazol-4-yl]-2,3-dihydroquinoxalin-1-yl]ethanone
CID 118078883
1-[(2S)-6-[1-(azetidin-3-yl)pyrazol-4-yl]-4-(cyclopropanecarbonyl)-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone
CID 118079235
1-[(2S)-4-(cyclopropanecarbonyl)-2-methyl-6-(1-propan-2-ylpyrazol-4-yl)-2,3-dihydroquinoxalin-1-yl]ethanone
CID 118079652
N-(4-isopropylphenyl)-1-[3-(1-methyl-1H-pyrazol-4-yl)propanoyl]-3-piperidinamine
CID 24793068
N-(4-isopropylphenyl)-1-[(1-isopropyl-1H-pyrazol-4-yl)carbonyl]-3-piperidinamine
CID 24817215
[7-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-[(1S,2S)-2-phenylcyclopropyl]methanone
CID 91800771
1-[4-benzyl-2-ethyl-6-(1H-pyrazol-4-yl)-2,3-dihydroquinoxalin-1-yl]ethanone
CID 145967422
US11319299, Example 164
CID 164607925
US11319299, Example 445
CID 164885349
N-(3,4-dimethylphenyl)-1-[3-(5-methyl-1H-pyrazol-1-yl)propanoyl]-3-piperidinamine
CID 24819255
N-(4-isopropylphenyl)-1-[3-(5-methyl-1H-pyrazol-1-yl)propanoyl]-3-piperidinamine
CID 45176595

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-4-(cyclopropanecarbonyl)-2-methyl-6-[1-(2-methylpropyl)pyrazol-4-yl]-2,3-dihydroquinoxalin-1-yl]ethanone?
The IUPAC name of 1-[(2S)-4-(cyclopropanecarbonyl)-2-methyl-6-[1-(2-methylpropyl)pyrazol-4-yl]-2,3-dihydroquinoxalin-1-yl]ethanone (CID 118078959) is 1-[(2S)-4-(cyclopropanecarbonyl)-2-methyl-6-[1-(2-methylpropyl)pyrazol-4-yl]-2,3-dihydroquinoxalin-1-yl]ethanone.
What is the SMILES notation for 1-[(2S)-4-(cyclopropanecarbonyl)-2-methyl-6-[1-(2-methylpropyl)pyrazol-4-yl]-2,3-dihydroquinoxalin-1-yl]ethanone?
The canonical SMILES for 1-[(2S)-4-(cyclopropanecarbonyl)-2-methyl-6-[1-(2-methylpropyl)pyrazol-4-yl]-2,3-dihydroquinoxalin-1-yl]ethanone is CC(=O)N1c2ccc(-c3cnn(CC(C)C)c3)cc2N(C(=O)C2CC2)C[C@@H]1C.
What is the InChIKey of 1-[(2S)-4-(cyclopropanecarbonyl)-2-methyl-6-[1-(2-methylpropyl)pyrazol-4-yl]-2,3-dihydroquinoxalin-1-yl]ethanone?
The InChIKey is ILGSGVYRLSICFC-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H28N4O2/c1-14(2)11-24-13-19(10-23-24)18-7-8-20-21(9-18)25(22(28)17-5-6-17)12-15(3)26(20)16(4)27/h7-10,13-15,17H,5-6,11-12H2,1-4H3/t15-/m0/s1.
What are the key properties of 1-[(2S)-4-(cyclopropanecarbonyl)-2-methyl-6-[1-(2-methylpropyl)pyrazol-4-yl]-2,3-dihydroquinoxalin-1-yl]ethanone?
1-[(2S)-4-(cyclopropanecarbonyl)-2-methyl-6-[1-(2-methylpropyl)pyrazol-4-yl]-2,3-dihydroquinoxalin-1-yl]ethanone has a molecular weight of 380.49 g/mol, XLogP of 3.70, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-4-(cyclopropanecarbonyl)-2-methyl-6-[1-(2-methylpropyl)pyrazol-4-yl]-2,3-dihydroquinoxalin-1-yl]ethanone is sourced from PubChem (CID 118078959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).