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

C22H26N6O4 — CID 118080321

IUPACpropan-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
SMILESCC(=O)N1c2ccc(-c3cnn(Cc4noc(C)n4)c3)cc2N(C(=O)OC(C)C)C[C@@H]1C
InChIInChI=1S/C22H26N6O4/c1-13(2)31-22(30)27-10-14(3)28(16(5)29)19-7-6-17(8-20(19)27)18-9-23-26(11-18)12-21-24-15(4)32-25-21/h6-9,11,13-14H,10,12H2,1-5H3/t14-/m0/s1
InChIKeyIEMJEBFAGCGYKM-AWEZNQCLSA-N
MW438.49 g/mol
LogP3.40
Rot. Bonds4

About 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

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 (PubChem CID 118080321) has the molecular formula C22H26N6O4 and a molecular weight of 438.49 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namepropan-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
PubChem CID118080321
Molecular FormulaC22H26N6O4
Molecular Weight438.49 g/mol
Exact Mass438.20
IUPAC Namepropan-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
SMILESCC(=O)N1c2ccc(-c3cnn(Cc4noc(C)n4)c3)cc2N(C(=O)OC(C)C)C[C@@H]1C
InChIInChI=1S/C22H26N6O4/c1-13(2)31-22(30)27-10-14(3)28(16(5)29)19-7-6-17(8-20(19)27)18-9-23-26(11-18)12-21-24-15(4)32-25-21/h6-9,11,13-14H,10,12H2,1-5H3/t14-/m0/s1
InChIKeyIEMJEBFAGCGYKM-AWEZNQCLSA-N
XLogP3.40
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.49
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

propan-2-yl (3S)-4-acetyl-7-[1-(2-methoxyethyl)pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
CID 118079629
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-[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-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-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-acetyl-7-[1-(1-hydroxy-2-methylpropan-2-yl)-5-methylpyrrol-3-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
CID 144846765
(3S)-4-acetyl-7-[1-(1H-imidazol-5-ylmethyl)pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid
CID 118079944
propan-2-yl (3S)-7-[1-[(4-cyclooctyl-3,5-dimethyl-1,2-oxazolidin-4-yl)methyl]pyrazol-4-yl]-4-(cyclopropanecarbonyl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
CID 146226587
propan-2-yl 4-acetyl-7-(5-aminopyrazin-2-yl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
CID 123738870
propan-2-yl (3S)-4-(cyclopropanecarbonyl)-7-[1-(2-imidazol-1-ylethyl)pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
CID 118317877
propan-2-yl 4-acetyl-7-[4-(dimethylsulfamoyl)-3-methylphenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
CID 123796013

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)N1c2ccc(-c3cnn(Cc4noc(C)n4)c3)cc2N(C(=O)OC(C)C)C[C@@H]1C.
What is the InChIKey of 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?
The InChIKey is IEMJEBFAGCGYKM-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H26N6O4/c1-13(2)31-22(30)27-10-14(3)28(16(5)29)19-7-6-17(8-20(19)27)18-9-23-26(11-18)12-21-24-15(4)32-25-21/h6-9,11,13-14H,10,12H2,1-5H3/t14-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 438.49 g/mol, XLogP of 3.40, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 118080321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).