(3S)-4-acetyl-7-(1-cyclopropylpyrazol-4-yl)-6-(methanesulfonamido)-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid

C19H23N5O5S — CID 118078901

IUPAC(3S)-4-acetyl-7-(1-cyclopropylpyrazol-4-yl)-6-(methanesulfonamido)-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid
SMILESCC(=O)N1c2cc(NS(C)(=O)=O)c(-c3cnn(C4CC4)c3)cc2N(C(=O)O)C[C@@H]1C
InChIInChI=1S/C19H23N5O5S/c1-11-9-22(19(26)27)17-6-15(13-8-20-23(10-13)14-4-5-14)16(21-30(3,28)29)7-18(17)24(11)12(2)25/h6-8,10-11,14,21H,4-5,9H2,1-3H3,(H,26,27)/t11-/m0/s1
InChIKeyWSUMFVDGXDQADI-NSHDSACASA-N
MW433.49 g/mol
LogP2.50
Rot. Bonds4

About (3S)-4-acetyl-7-(1-cyclopropylpyrazol-4-yl)-6-(methanesulfonamido)-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid

(3S)-4-acetyl-7-(1-cyclopropylpyrazol-4-yl)-6-(methanesulfonamido)-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid (PubChem CID 118078901) has the molecular formula C19H23N5O5S and a molecular weight of 433.49 g/mol. Its IUPAC name is (3S)-4-acetyl-7-(1-cyclopropylpyrazol-4-yl)-6-(methanesulfonamido)-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid.

Molecular Properties

Compound Name(3S)-4-acetyl-7-(1-cyclopropylpyrazol-4-yl)-6-(methanesulfonamido)-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid
PubChem CID118078901
Molecular FormulaC19H23N5O5S
Molecular Weight433.49 g/mol
Exact Mass433.14
IUPAC Name(3S)-4-acetyl-7-(1-cyclopropylpyrazol-4-yl)-6-(methanesulfonamido)-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid
SMILESCC(=O)N1c2cc(NS(C)(=O)=O)c(-c3cnn(C4CC4)c3)cc2N(C(=O)O)C[C@@H]1C
InChIInChI=1S/C19H23N5O5S/c1-11-9-22(19(26)27)17-6-15(13-8-20-23(10-13)14-4-5-14)16(21-30(3,28)29)7-18(17)24(11)12(2)25/h6-8,10-11,14,21H,4-5,9H2,1-3H3,(H,26,27)/t11-/m0/s1
InChIKeyWSUMFVDGXDQADI-NSHDSACASA-N
XLogP2.50
TPSA124.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.49
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3S)-4-acetyl-7-(1-cyclopropylpyrazol-4-yl)-6-(methanesulfonamido)-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid with MolForge

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Related Compounds

(3S)-4-acetyl-7-(1-cyclopropylpyrazol-4-yl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid
CID 118079695
(3S)-4-acetyl-7-(1-cyclobutylpyrazol-4-yl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid
CID 118079584
propan-2-yl (3S)-4-acetyl-7-(1-cyclopropylpyrazol-4-yl)-3-methyl-6-(methylcarbamoylamino)-2,3-dihydroquinoxaline-1-carboxylate
CID 118080517
(3S)-4-acetyl-7-[1-[(3R)-1,1-dioxothian-3-yl]pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid
CID 118079156
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
1-[4-(cyclopropanecarbonyl)-6-(1-cyclopropylpyrazol-4-yl)-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone
CID 118079864
(3S)-6-cyano-7-(1-cyclopropylpyrazol-4-yl)-3-methyl-4-(3-methylbutanoyl)-2,3-dihydroquinoxaline-1-carboxylic acid
CID 118306631
(3S)-4-acetyl-3-methyl-7-[1-[(4R)-2-oxopiperidin-4-yl]pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylic acid
CID 118079632
(3S)-4-acetyl-7-(1-tert-butylpyrazol-4-yl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid
CID 118079331
1-[7-bromo-6-(1-cyclopropylpyrazol-4-yl)-4-[hydroxy(propan-2-yloxy)methyl]-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone
CID 123737254
(4-fluorophenyl) 4-acetyl-7-(1-cyclopropylpyrazol-4-yl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
CID 123361081

Frequently Asked Questions

What is the IUPAC name of (3S)-4-acetyl-7-(1-cyclopropylpyrazol-4-yl)-6-(methanesulfonamido)-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid?
The IUPAC name of (3S)-4-acetyl-7-(1-cyclopropylpyrazol-4-yl)-6-(methanesulfonamido)-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid (CID 118078901) is (3S)-4-acetyl-7-(1-cyclopropylpyrazol-4-yl)-6-(methanesulfonamido)-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid.
What is the SMILES notation for (3S)-4-acetyl-7-(1-cyclopropylpyrazol-4-yl)-6-(methanesulfonamido)-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid?
The canonical SMILES for (3S)-4-acetyl-7-(1-cyclopropylpyrazol-4-yl)-6-(methanesulfonamido)-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid is CC(=O)N1c2cc(NS(C)(=O)=O)c(-c3cnn(C4CC4)c3)cc2N(C(=O)O)C[C@@H]1C.
What is the InChIKey of (3S)-4-acetyl-7-(1-cyclopropylpyrazol-4-yl)-6-(methanesulfonamido)-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid?
The InChIKey is WSUMFVDGXDQADI-NSHDSACASA-N. The full InChI is InChI=1S/C19H23N5O5S/c1-11-9-22(19(26)27)17-6-15(13-8-20-23(10-13)14-4-5-14)16(21-30(3,28)29)7-18(17)24(11)12(2)25/h6-8,10-11,14,21H,4-5,9H2,1-3H3,(H,26,27)/t11-/m0/s1.
What are the key properties of (3S)-4-acetyl-7-(1-cyclopropylpyrazol-4-yl)-6-(methanesulfonamido)-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid?
(3S)-4-acetyl-7-(1-cyclopropylpyrazol-4-yl)-6-(methanesulfonamido)-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid has a molecular weight of 433.49 g/mol, XLogP of 2.50, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-acetyl-7-(1-cyclopropylpyrazol-4-yl)-6-(methanesulfonamido)-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid is sourced from PubChem (CID 118078901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).