propan-2-yl (3S)-4-acetyl-7-[1-(2-methoxyethyl)pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate

C21H28N4O4 — CID 118079629

IUPACpropan-2-yl (3S)-4-acetyl-7-[1-(2-methoxyethyl)pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
SMILESCOCCn1cc(-c2ccc3c(c2)N(C(=O)OC(C)C)C[C@H](C)N3C(C)=O)cn1
InChIInChI=1S/C21H28N4O4/c1-14(2)29-21(27)24-12-15(3)25(16(4)26)19-7-6-17(10-20(19)24)18-11-22-23(13-18)8-9-28-5/h6-7,10-11,13-15H,8-9,12H2,1-5H3/t15-/m0/s1
InChIKeyNXOBWPXEVIDSCD-HNNXBMFYSA-N
MW400.48 g/mol
LogP3.30
Rot. Bonds5

About propan-2-yl (3S)-4-acetyl-7-[1-(2-methoxyethyl)pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate

propan-2-yl (3S)-4-acetyl-7-[1-(2-methoxyethyl)pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate (PubChem CID 118079629) has the molecular formula C21H28N4O4 and a molecular weight of 400.48 g/mol. Its IUPAC name is propan-2-yl (3S)-4-acetyl-7-[1-(2-methoxyethyl)pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl (3S)-4-acetyl-7-[1-(2-methoxyethyl)pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
PubChem CID118079629
Molecular FormulaC21H28N4O4
Molecular Weight400.48 g/mol
Exact Mass400.21
IUPAC Namepropan-2-yl (3S)-4-acetyl-7-[1-(2-methoxyethyl)pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
SMILESCOCCn1cc(-c2ccc3c(c2)N(C(=O)OC(C)C)C[C@H](C)N3C(C)=O)cn1
InChIInChI=1S/C21H28N4O4/c1-14(2)29-21(27)24-12-15(3)25(16(4)26)19-7-6-17(10-20(19)24)18-11-22-23(13-18)8-9-28-5/h6-7,10-11,13-15H,8-9,12H2,1-5H3/t15-/m0/s1
InChIKeyNXOBWPXEVIDSCD-HNNXBMFYSA-N
XLogP3.30
TPSA76.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

propan-2-yl (3S)-4-acetyl-3-methyl-7-[1-[2-(1,2,4-triazol-1-yl)ethyl]pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylate
CID 118079480
propan-2-yl (3S)-4-acetyl-3-methyl-7-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylate
CID 118317738
propan-2-yl (3S)-4-acetyl-3-methyl-7-[1-(2-oxo-2-piperidin-1-ylethyl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylate
CID 118317859
1,3-difluoropropan-2-yl (3S)-4-acetyl-7-[1-(2-hydroxyethyl)pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
CID 118080137
1-[4-(furan-2-carbonyl)-6-[1-(2-methoxyethyl)pyrazol-4-yl]-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone
CID 118079769
propan-2-yl (3S)-4-acetyl-3-methyl-7-[1-(oxan-4-ylmethyl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylate
CID 118317869
propan-2-yl (3S)-4-acetyl-3-methyl-7-[1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylate
CID 118080321
4-acetyl-7-[1-(2-hydroxyethyl)pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid
CID 118079706
1-O-methyl 4-O-propan-2-yl (2S)-2-methyl-6-[1-[(3-methyloxetan-3-yl)methyl]pyrazol-4-yl]-2,3-dihydroquinoxaline-1,4-dicarboxylate
CID 118317899
propan-2-yl (3S)-4-(cyclopropanecarbonyl)-7-[1-(2-imidazol-1-ylethyl)pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
CID 118317877
1-[4-(cyclopropanecarbonyl)-6-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone
CID 118079567
propan-2-yl 4-acetyl-7-(5-aminopyrazin-2-yl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
CID 123738870

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (3S)-4-acetyl-7-[1-(2-methoxyethyl)pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate?
The IUPAC name of propan-2-yl (3S)-4-acetyl-7-[1-(2-methoxyethyl)pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate (CID 118079629) is propan-2-yl (3S)-4-acetyl-7-[1-(2-methoxyethyl)pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate.
What is the SMILES notation for propan-2-yl (3S)-4-acetyl-7-[1-(2-methoxyethyl)pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate?
The canonical SMILES for propan-2-yl (3S)-4-acetyl-7-[1-(2-methoxyethyl)pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate is COCCn1cc(-c2ccc3c(c2)N(C(=O)OC(C)C)C[C@H](C)N3C(C)=O)cn1.
What is the InChIKey of propan-2-yl (3S)-4-acetyl-7-[1-(2-methoxyethyl)pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate?
The InChIKey is NXOBWPXEVIDSCD-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H28N4O4/c1-14(2)29-21(27)24-12-15(3)25(16(4)26)19-7-6-17(10-20(19)24)18-11-22-23(13-18)8-9-28-5/h6-7,10-11,13-15H,8-9,12H2,1-5H3/t15-/m0/s1.
What are the key properties of propan-2-yl (3S)-4-acetyl-7-[1-(2-methoxyethyl)pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate?
propan-2-yl (3S)-4-acetyl-7-[1-(2-methoxyethyl)pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate has a molecular weight of 400.48 g/mol, XLogP of 3.30, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (3S)-4-acetyl-7-[1-(2-methoxyethyl)pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate is sourced from PubChem (CID 118079629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).