(3S)-4-acetyl-7-[1-(2-imidazol-1-ylethyl)pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid

C20H22N6O3 — CID 118078847

IUPAC(3S)-4-acetyl-7-[1-(2-imidazol-1-ylethyl)pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid
SMILESCC(=O)N1c2ccc(-c3cnn(CCn4ccnc4)c3)cc2N(C(=O)O)C[C@@H]1C
InChIInChI=1S/C20H22N6O3/c1-14-11-25(20(28)29)19-9-16(3-4-18(19)26(14)15(2)27)17-10-22-24(12-17)8-7-23-6-5-21-13-23/h3-6,9-10,12-14H,7-8,11H2,1-2H3,(H,28,29)/t14-/m0/s1
InChIKeyRDGAQRUGNCAZIB-AWEZNQCLSA-N
MW394.44 g/mol
LogP2.69
Rot. Bonds4

About (3S)-4-acetyl-7-[1-(2-imidazol-1-ylethyl)pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid

(3S)-4-acetyl-7-[1-(2-imidazol-1-ylethyl)pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid (PubChem CID 118078847) has the molecular formula C20H22N6O3 and a molecular weight of 394.44 g/mol. Its IUPAC name is (3S)-4-acetyl-7-[1-(2-imidazol-1-ylethyl)pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid.

Molecular Properties

Compound Name(3S)-4-acetyl-7-[1-(2-imidazol-1-ylethyl)pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid
PubChem CID118078847
Molecular FormulaC20H22N6O3
Molecular Weight394.44 g/mol
Exact Mass394.18
IUPAC Name(3S)-4-acetyl-7-[1-(2-imidazol-1-ylethyl)pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid
SMILESCC(=O)N1c2ccc(-c3cnn(CCn4ccnc4)c3)cc2N(C(=O)O)C[C@@H]1C
InChIInChI=1S/C20H22N6O3/c1-14-11-25(20(28)29)19-9-16(3-4-18(19)26(14)15(2)27)17-10-22-24(12-17)8-7-23-6-5-21-13-23/h3-6,9-10,12-14H,7-8,11H2,1-2H3,(H,28,29)/t14-/m0/s1
InChIKeyRDGAQRUGNCAZIB-AWEZNQCLSA-N
XLogP2.69
TPSA96.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.44
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-acetyl-7-[1-(2-imidazol-1-ylethyl)pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid?
The IUPAC name of (3S)-4-acetyl-7-[1-(2-imidazol-1-ylethyl)pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid (CID 118078847) is (3S)-4-acetyl-7-[1-(2-imidazol-1-ylethyl)pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid.
What is the SMILES notation for (3S)-4-acetyl-7-[1-(2-imidazol-1-ylethyl)pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid?
The canonical SMILES for (3S)-4-acetyl-7-[1-(2-imidazol-1-ylethyl)pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid is CC(=O)N1c2ccc(-c3cnn(CCn4ccnc4)c3)cc2N(C(=O)O)C[C@@H]1C.
What is the InChIKey of (3S)-4-acetyl-7-[1-(2-imidazol-1-ylethyl)pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid?
The InChIKey is RDGAQRUGNCAZIB-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H22N6O3/c1-14-11-25(20(28)29)19-9-16(3-4-18(19)26(14)15(2)27)17-10-22-24(12-17)8-7-23-6-5-21-13-23/h3-6,9-10,12-14H,7-8,11H2,1-2H3,(H,28,29)/t14-/m0/s1.
What are the key properties of (3S)-4-acetyl-7-[1-(2-imidazol-1-ylethyl)pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid?
(3S)-4-acetyl-7-[1-(2-imidazol-1-ylethyl)pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid has a molecular weight of 394.44 g/mol, XLogP of 2.69, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-acetyl-7-[1-(2-imidazol-1-ylethyl)pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid is sourced from PubChem (CID 118078847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).