propan-2-yl (3S)-4-acetyl-7-(1-cyclopropylpyrazol-4-yl)-3-methyl-6-(methylcarbamoylamino)-2,3-dihydroquinoxaline-1-carboxylate

C23H30N6O4 — CID 118080517

IUPACpropan-2-yl (3S)-4-acetyl-7-(1-cyclopropylpyrazol-4-yl)-3-methyl-6-(methylcarbamoylamino)-2,3-dihydroquinoxaline-1-carboxylate
SMILESCNC(=O)Nc1cc2c(cc1-c1cnn(C3CC3)c1)N(C(=O)OC(C)C)C[C@H](C)N2C(C)=O
InChIInChI=1S/C23H30N6O4/c1-13(2)33-23(32)27-11-14(3)29(15(4)30)21-9-19(26-22(31)24-5)18(8-20(21)27)16-10-25-28(12-16)17-6-7-17/h8-10,12-14,17H,6-7,11H2,1-5H3,(H2,24,26,31)/t14-/m0/s1
InChIKeyCJZPJDIFEAAYBW-AWEZNQCLSA-N
MW454.53 g/mol
LogP3.74
Rot. Bonds4

About propan-2-yl (3S)-4-acetyl-7-(1-cyclopropylpyrazol-4-yl)-3-methyl-6-(methylcarbamoylamino)-2,3-dihydroquinoxaline-1-carboxylate

propan-2-yl (3S)-4-acetyl-7-(1-cyclopropylpyrazol-4-yl)-3-methyl-6-(methylcarbamoylamino)-2,3-dihydroquinoxaline-1-carboxylate (PubChem CID 118080517) has the molecular formula C23H30N6O4 and a molecular weight of 454.53 g/mol. Its IUPAC name is propan-2-yl (3S)-4-acetyl-7-(1-cyclopropylpyrazol-4-yl)-3-methyl-6-(methylcarbamoylamino)-2,3-dihydroquinoxaline-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl (3S)-4-acetyl-7-(1-cyclopropylpyrazol-4-yl)-3-methyl-6-(methylcarbamoylamino)-2,3-dihydroquinoxaline-1-carboxylate
PubChem CID118080517
Molecular FormulaC23H30N6O4
Molecular Weight454.53 g/mol
Exact Mass454.23
IUPAC Namepropan-2-yl (3S)-4-acetyl-7-(1-cyclopropylpyrazol-4-yl)-3-methyl-6-(methylcarbamoylamino)-2,3-dihydroquinoxaline-1-carboxylate
SMILESCNC(=O)Nc1cc2c(cc1-c1cnn(C3CC3)c1)N(C(=O)OC(C)C)C[C@H](C)N2C(C)=O
InChIInChI=1S/C23H30N6O4/c1-13(2)33-23(32)27-11-14(3)29(15(4)30)21-9-19(26-22(31)24-5)18(8-20(21)27)16-10-25-28(12-16)17-6-7-17/h8-10,12-14,17H,6-7,11H2,1-5H3,(H2,24,26,31)/t14-/m0/s1
InChIKeyCJZPJDIFEAAYBW-AWEZNQCLSA-N
XLogP3.74
TPSA108.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

propan-2-yl (3S)-4-acetyl-6-amino-7-(1-cyclopropylpyrazol-4-yl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
CID 118080513
propan-2-yl (3S)-4-acetyl-6-bromo-7-(1-cyclopropylpyrazol-4-yl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
CID 118080620
(3S)-4-acetyl-7-(1-cyclopropylpyrazol-4-yl)-6-(methanesulfonamido)-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid
CID 118078901
1-[7-bromo-6-(1-cyclopropylpyrazol-4-yl)-4-[hydroxy(propan-2-yloxy)methyl]-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone
CID 123737254
(3S)-4-acetyl-7-(1-cyclopropylpyrazol-4-yl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid
CID 118079695
1-[4-(cyclopropanecarbonyl)-6-(1-cyclopropylpyrazol-4-yl)-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone
CID 118079864
(4-fluorophenyl) 4-acetyl-7-(1-cyclopropylpyrazol-4-yl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
CID 123361081
(3,3-difluorocyclobutyl) (3S)-4-acetyl-7-(1-cyclopropylpyrazol-4-yl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
CID 118079659
(3S)-4-acetyl-7-(1-cyclobutylpyrazol-4-yl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid
CID 118079584
propan-2-yl (3S)-4-acetyl-6-amino-3-methyl-7-(4-methylsulfonylphenyl)-2,3-dihydroquinoxaline-1-carboxylate
CID 118079199
propan-2-yl (3S)-4-acetyl-7-[1-(2-methoxyethyl)pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
CID 118079629
cyclopentyl (3S)-4-acetyl-7-[1-(1,1-dioxothietan-3-yl)pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
CID 118318035

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (3S)-4-acetyl-7-(1-cyclopropylpyrazol-4-yl)-3-methyl-6-(methylcarbamoylamino)-2,3-dihydroquinoxaline-1-carboxylate?
The IUPAC name of propan-2-yl (3S)-4-acetyl-7-(1-cyclopropylpyrazol-4-yl)-3-methyl-6-(methylcarbamoylamino)-2,3-dihydroquinoxaline-1-carboxylate (CID 118080517) is propan-2-yl (3S)-4-acetyl-7-(1-cyclopropylpyrazol-4-yl)-3-methyl-6-(methylcarbamoylamino)-2,3-dihydroquinoxaline-1-carboxylate.
What is the SMILES notation for propan-2-yl (3S)-4-acetyl-7-(1-cyclopropylpyrazol-4-yl)-3-methyl-6-(methylcarbamoylamino)-2,3-dihydroquinoxaline-1-carboxylate?
The canonical SMILES for propan-2-yl (3S)-4-acetyl-7-(1-cyclopropylpyrazol-4-yl)-3-methyl-6-(methylcarbamoylamino)-2,3-dihydroquinoxaline-1-carboxylate is CNC(=O)Nc1cc2c(cc1-c1cnn(C3CC3)c1)N(C(=O)OC(C)C)C[C@H](C)N2C(C)=O.
What is the InChIKey of propan-2-yl (3S)-4-acetyl-7-(1-cyclopropylpyrazol-4-yl)-3-methyl-6-(methylcarbamoylamino)-2,3-dihydroquinoxaline-1-carboxylate?
The InChIKey is CJZPJDIFEAAYBW-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H30N6O4/c1-13(2)33-23(32)27-11-14(3)29(15(4)30)21-9-19(26-22(31)24-5)18(8-20(21)27)16-10-25-28(12-16)17-6-7-17/h8-10,12-14,17H,6-7,11H2,1-5H3,(H2,24,26,31)/t14-/m0/s1.
What are the key properties of propan-2-yl (3S)-4-acetyl-7-(1-cyclopropylpyrazol-4-yl)-3-methyl-6-(methylcarbamoylamino)-2,3-dihydroquinoxaline-1-carboxylate?
propan-2-yl (3S)-4-acetyl-7-(1-cyclopropylpyrazol-4-yl)-3-methyl-6-(methylcarbamoylamino)-2,3-dihydroquinoxaline-1-carboxylate has a molecular weight of 454.53 g/mol, XLogP of 3.74, 4 rotatable bonds, 2 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-cyclopropylpyrazol-4-yl)-3-methyl-6-(methylcarbamoylamino)-2,3-dihydroquinoxaline-1-carboxylate is sourced from PubChem (CID 118080517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).