cyclobutyl 4-acetyl-3-methyl-7-[1-(thietan-3-yl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylate

C22H26N4O3S — CID 146340808

IUPACcyclobutyl 4-acetyl-3-methyl-7-[1-(thietan-3-yl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylate
SMILESCC(=O)N1c2ccc(-c3cnn(C4CSC4)c3)cc2N(C(=O)OC2CCC2)CC1C
InChIInChI=1S/C22H26N4O3S/c1-14-10-24(22(28)29-19-4-3-5-19)21-8-16(6-7-20(21)26(14)15(2)27)17-9-23-25(11-17)18-12-30-13-18/h6-9,11,14,18-19H,3-5,10,12-13H2,1-2H3
InChIKeyHCHZWFJTBSSYQC-UHFFFAOYSA-N
MW426.54 g/mol
LogP4.09
Rot. Bonds3

About cyclobutyl 4-acetyl-3-methyl-7-[1-(thietan-3-yl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylate

cyclobutyl 4-acetyl-3-methyl-7-[1-(thietan-3-yl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylate (PubChem CID 146340808) has the molecular formula C22H26N4O3S and a molecular weight of 426.54 g/mol. Its IUPAC name is cyclobutyl 4-acetyl-3-methyl-7-[1-(thietan-3-yl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylate.

Molecular Properties

Compound Namecyclobutyl 4-acetyl-3-methyl-7-[1-(thietan-3-yl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylate
PubChem CID146340808
Molecular FormulaC22H26N4O3S
Molecular Weight426.54 g/mol
Exact Mass426.17
IUPAC Namecyclobutyl 4-acetyl-3-methyl-7-[1-(thietan-3-yl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylate
SMILESCC(=O)N1c2ccc(-c3cnn(C4CSC4)c3)cc2N(C(=O)OC2CCC2)CC1C
InChIInChI=1S/C22H26N4O3S/c1-14-10-24(22(28)29-19-4-3-5-19)21-8-16(6-7-20(21)26(14)15(2)27)17-9-23-25(11-17)18-12-30-13-18/h6-9,11,14,18-19H,3-5,10,12-13H2,1-2H3
InChIKeyHCHZWFJTBSSYQC-UHFFFAOYSA-N
XLogP4.09
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.54
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

cyclopentyl (3S)-4-acetyl-7-[1-(1,1-dioxothietan-3-yl)pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
CID 118318035
(3,3-difluorocyclobutyl) (3S)-4-acetyl-7-(1-cyclopropylpyrazol-4-yl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
CID 118079659
oxan-4-yl 4-acetyl-7-[1-(1,1-dioxothian-4-yl)pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
CID 123739383
(3S)-4-acetyl-7-(1-cyclobutylpyrazol-4-yl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid
CID 118079584
(3,3-difluorocyclobutyl) 4-acetyl-7-[1-(1,1-dioxothian-3-yl)pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
CID 123674638
(3S)-4-acetyl-7-(1-cyclopropylpyrazol-4-yl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid
CID 118079695
(4-fluorophenyl) 4-acetyl-7-(1-cyclopropylpyrazol-4-yl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
CID 123361081
1-[4-(cyclopropanecarbonyl)-6-(1-cyclopropylpyrazol-4-yl)-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone
CID 118079864
(3,3-difluorocyclobutyl) (3S)-4-acetyl-3-methyl-7-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylate
CID 118080563
(3,3-difluorocyclobutyl) (3S)-4-acetyl-3-methyl-7-[1-(2-oxopiperidin-4-yl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylate
CID 118080557
(11-chloro-2-azaspiro[5.5]undecan-8-yl) (3S)-4-acetyl-7-(1-cyclopropylpyrazol-4-yl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
CID 162278266
(3S)-4-acetyl-7-[1-[(3R)-1,1-dioxothian-3-yl]pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid
CID 118079156

Frequently Asked Questions

What is the IUPAC name of cyclobutyl 4-acetyl-3-methyl-7-[1-(thietan-3-yl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylate?
The IUPAC name of cyclobutyl 4-acetyl-3-methyl-7-[1-(thietan-3-yl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylate (CID 146340808) is cyclobutyl 4-acetyl-3-methyl-7-[1-(thietan-3-yl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylate.
What is the SMILES notation for cyclobutyl 4-acetyl-3-methyl-7-[1-(thietan-3-yl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylate?
The canonical SMILES for cyclobutyl 4-acetyl-3-methyl-7-[1-(thietan-3-yl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylate is CC(=O)N1c2ccc(-c3cnn(C4CSC4)c3)cc2N(C(=O)OC2CCC2)CC1C.
What is the InChIKey of cyclobutyl 4-acetyl-3-methyl-7-[1-(thietan-3-yl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylate?
The InChIKey is HCHZWFJTBSSYQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O3S/c1-14-10-24(22(28)29-19-4-3-5-19)21-8-16(6-7-20(21)26(14)15(2)27)17-9-23-25(11-17)18-12-30-13-18/h6-9,11,14,18-19H,3-5,10,12-13H2,1-2H3.
What are the key properties of cyclobutyl 4-acetyl-3-methyl-7-[1-(thietan-3-yl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylate?
cyclobutyl 4-acetyl-3-methyl-7-[1-(thietan-3-yl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylate has a molecular weight of 426.54 g/mol, XLogP of 4.09, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyclobutyl 4-acetyl-3-methyl-7-[1-(thietan-3-yl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylate is sourced from PubChem (CID 146340808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).