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

C22H25N5O3 — CID 118306631

IUPAC(3S)-6-cyano-7-(1-cyclopropylpyrazol-4-yl)-3-methyl-4-(3-methylbutanoyl)-2,3-dihydroquinoxaline-1-carboxylic acid
SMILESCC(C)CC(=O)N1c2cc(C#N)c(-c3cnn(C4CC4)c3)cc2N(C(=O)O)C[C@@H]1C
InChIInChI=1S/C22H25N5O3/c1-13(2)6-21(28)27-14(3)11-25(22(29)30)19-8-18(15(9-23)7-20(19)27)16-10-24-26(12-16)17-4-5-17/h7-8,10,12-14,17H,4-6,11H2,1-3H3,(H,29,30)/t14-/m0/s1
InChIKeyOQUQKUHIUURNGF-AWEZNQCLSA-N
MW407.47 g/mol
LogP4.02
Rot. Bonds4

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

(3S)-6-cyano-7-(1-cyclopropylpyrazol-4-yl)-3-methyl-4-(3-methylbutanoyl)-2,3-dihydroquinoxaline-1-carboxylic acid (PubChem CID 118306631) has the molecular formula C22H25N5O3 and a molecular weight of 407.47 g/mol. Its IUPAC name is (3S)-6-cyano-7-(1-cyclopropylpyrazol-4-yl)-3-methyl-4-(3-methylbutanoyl)-2,3-dihydroquinoxaline-1-carboxylic acid.

Molecular Properties

Compound Name(3S)-6-cyano-7-(1-cyclopropylpyrazol-4-yl)-3-methyl-4-(3-methylbutanoyl)-2,3-dihydroquinoxaline-1-carboxylic acid
PubChem CID118306631
Molecular FormulaC22H25N5O3
Molecular Weight407.47 g/mol
Exact Mass407.20
IUPAC Name(3S)-6-cyano-7-(1-cyclopropylpyrazol-4-yl)-3-methyl-4-(3-methylbutanoyl)-2,3-dihydroquinoxaline-1-carboxylic acid
SMILESCC(C)CC(=O)N1c2cc(C#N)c(-c3cnn(C4CC4)c3)cc2N(C(=O)O)C[C@@H]1C
InChIInChI=1S/C22H25N5O3/c1-13(2)6-21(28)27-14(3)11-25(22(29)30)19-8-18(15(9-23)7-20(19)27)16-10-24-26(12-16)17-4-5-17/h7-8,10,12-14,17H,4-6,11H2,1-3H3,(H,29,30)/t14-/m0/s1
InChIKeyOQUQKUHIUURNGF-AWEZNQCLSA-N
XLogP4.02
TPSA102.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-4-acetyl-7-(1-cyclopropylpyrazol-4-yl)-6-(methanesulfonamido)-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid
CID 118078901
(3S)-4-acetyl-7-(1-cyclopropylpyrazol-4-yl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid
CID 118079695
(3S)-4-[4-fluoro-3-(fluoromethyl)butanoyl]-3-methyl-7-[1-(oxetan-3-yl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylic acid
CID 146313202
(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-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-butanoyl-3-methyl-7-[1-(oxetan-3-yl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylic acid
CID 146313177
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
(3S)-4-acetyl-3-methyl-7-[1-[(4R)-2-oxopiperidin-4-yl]pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylic acid
CID 118079632
1-[4-(cyclopropanecarbonyl)-6-(1-cyclopropylpyrazol-4-yl)-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone
CID 118079864
1-[7-bromo-6-(1-cyclopropylpyrazol-4-yl)-4-[hydroxy(propan-2-yloxy)methyl]-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone
CID 123737254

Frequently Asked Questions

What is the IUPAC name of (3S)-6-cyano-7-(1-cyclopropylpyrazol-4-yl)-3-methyl-4-(3-methylbutanoyl)-2,3-dihydroquinoxaline-1-carboxylic acid?
The IUPAC name of (3S)-6-cyano-7-(1-cyclopropylpyrazol-4-yl)-3-methyl-4-(3-methylbutanoyl)-2,3-dihydroquinoxaline-1-carboxylic acid (CID 118306631) is (3S)-6-cyano-7-(1-cyclopropylpyrazol-4-yl)-3-methyl-4-(3-methylbutanoyl)-2,3-dihydroquinoxaline-1-carboxylic acid.
What is the SMILES notation for (3S)-6-cyano-7-(1-cyclopropylpyrazol-4-yl)-3-methyl-4-(3-methylbutanoyl)-2,3-dihydroquinoxaline-1-carboxylic acid?
The canonical SMILES for (3S)-6-cyano-7-(1-cyclopropylpyrazol-4-yl)-3-methyl-4-(3-methylbutanoyl)-2,3-dihydroquinoxaline-1-carboxylic acid is CC(C)CC(=O)N1c2cc(C#N)c(-c3cnn(C4CC4)c3)cc2N(C(=O)O)C[C@@H]1C.
What is the InChIKey of (3S)-6-cyano-7-(1-cyclopropylpyrazol-4-yl)-3-methyl-4-(3-methylbutanoyl)-2,3-dihydroquinoxaline-1-carboxylic acid?
The InChIKey is OQUQKUHIUURNGF-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H25N5O3/c1-13(2)6-21(28)27-14(3)11-25(22(29)30)19-8-18(15(9-23)7-20(19)27)16-10-24-26(12-16)17-4-5-17/h7-8,10,12-14,17H,4-6,11H2,1-3H3,(H,29,30)/t14-/m0/s1.
What are the key properties of (3S)-6-cyano-7-(1-cyclopropylpyrazol-4-yl)-3-methyl-4-(3-methylbutanoyl)-2,3-dihydroquinoxaline-1-carboxylic acid?
(3S)-6-cyano-7-(1-cyclopropylpyrazol-4-yl)-3-methyl-4-(3-methylbutanoyl)-2,3-dihydroquinoxaline-1-carboxylic acid has a molecular weight of 407.47 g/mol, XLogP of 4.02, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-6-cyano-7-(1-cyclopropylpyrazol-4-yl)-3-methyl-4-(3-methylbutanoyl)-2,3-dihydroquinoxaline-1-carboxylic acid is sourced from PubChem (CID 118306631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).