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

C21H21N5O3 — CID 118078831

IUPAC(3S)-4-acetyl-3-methyl-7-[1-(pyridin-4-ylmethyl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylic acid
SMILESCC(=O)N1c2ccc(-c3cnn(Cc4ccncc4)c3)cc2N(C(=O)O)C[C@@H]1C
InChIInChI=1S/C21H21N5O3/c1-14-11-25(21(28)29)20-9-17(3-4-19(20)26(14)15(2)27)18-10-23-24(13-18)12-16-5-7-22-8-6-16/h3-10,13-14H,11-12H2,1-2H3,(H,28,29)/t14-/m0/s1
InChIKeyWUSAYNDNRSXRAC-AWEZNQCLSA-N
MW391.43 g/mol
LogP3.23
Rot. Bonds3

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

(3S)-4-acetyl-3-methyl-7-[1-(pyridin-4-ylmethyl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylic acid (PubChem CID 118078831) has the molecular formula C21H21N5O3 and a molecular weight of 391.43 g/mol. Its IUPAC name is (3S)-4-acetyl-3-methyl-7-[1-(pyridin-4-ylmethyl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylic acid.

Molecular Properties

Compound Name(3S)-4-acetyl-3-methyl-7-[1-(pyridin-4-ylmethyl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylic acid
PubChem CID118078831
Molecular FormulaC21H21N5O3
Molecular Weight391.43 g/mol
Exact Mass391.16
IUPAC Name(3S)-4-acetyl-3-methyl-7-[1-(pyridin-4-ylmethyl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylic acid
SMILESCC(=O)N1c2ccc(-c3cnn(Cc4ccncc4)c3)cc2N(C(=O)O)C[C@@H]1C
InChIInChI=1S/C21H21N5O3/c1-14-11-25(21(28)29)20-9-17(3-4-19(20)26(14)15(2)27)18-10-23-24(13-18)12-16-5-7-22-8-6-16/h3-10,13-14H,11-12H2,1-2H3,(H,28,29)/t14-/m0/s1
InChIKeyWUSAYNDNRSXRAC-AWEZNQCLSA-N
XLogP3.23
TPSA91.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-acetyl-3-methyl-7-[1-(pyridin-4-ylmethyl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylic acid?
The IUPAC name of (3S)-4-acetyl-3-methyl-7-[1-(pyridin-4-ylmethyl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylic acid (CID 118078831) is (3S)-4-acetyl-3-methyl-7-[1-(pyridin-4-ylmethyl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylic acid.
What is the SMILES notation for (3S)-4-acetyl-3-methyl-7-[1-(pyridin-4-ylmethyl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylic acid?
The canonical SMILES for (3S)-4-acetyl-3-methyl-7-[1-(pyridin-4-ylmethyl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylic acid is CC(=O)N1c2ccc(-c3cnn(Cc4ccncc4)c3)cc2N(C(=O)O)C[C@@H]1C.
What is the InChIKey of (3S)-4-acetyl-3-methyl-7-[1-(pyridin-4-ylmethyl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylic acid?
The InChIKey is WUSAYNDNRSXRAC-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H21N5O3/c1-14-11-25(21(28)29)20-9-17(3-4-19(20)26(14)15(2)27)18-10-23-24(13-18)12-16-5-7-22-8-6-16/h3-10,13-14H,11-12H2,1-2H3,(H,28,29)/t14-/m0/s1.
What are the key properties of (3S)-4-acetyl-3-methyl-7-[1-(pyridin-4-ylmethyl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylic acid?
(3S)-4-acetyl-3-methyl-7-[1-(pyridin-4-ylmethyl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylic acid has a molecular weight of 391.43 g/mol, XLogP of 3.23, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-acetyl-3-methyl-7-[1-(pyridin-4-ylmethyl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylic acid is sourced from PubChem (CID 118078831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).