4-[5-[4-(2-methylpropylsulfonyl)piperazin-1-yl]-2-pyridinyl]-2,3-dihydroquinoxaline-1-carboxylic acid

C22H29N5O4S — CID 68735709

IUPAC4-[5-[4-(2-methylpropylsulfonyl)piperazin-1-yl]-2-pyridinyl]-2,3-dihydroquinoxaline-1-carboxylic acid
SMILESCC(C)CS(=O)(=O)N1CCN(c2ccc(N3CCN(C(=O)O)c4ccccc43)nc2)CC1
InChIInChI=1S/C22H29N5O4S/c1-17(2)16-32(30,31)25-11-9-24(10-12-25)18-7-8-21(23-15-18)26-13-14-27(22(28)29)20-6-4-3-5-19(20)26/h3-8,15,17H,9-14,16H2,1-2H3,(H,28,29)
InChIKeyZZCPKLYHNSLZSF-UHFFFAOYSA-N
MW459.57 g/mol
LogP2.83
Rot. Bonds5

About 4-[5-[4-(2-methylpropylsulfonyl)piperazin-1-yl]-2-pyridinyl]-2,3-dihydroquinoxaline-1-carboxylic acid

4-[5-[4-(2-methylpropylsulfonyl)piperazin-1-yl]-2-pyridinyl]-2,3-dihydroquinoxaline-1-carboxylic acid (PubChem CID 68735709) has the molecular formula C22H29N5O4S and a molecular weight of 459.57 g/mol. Its IUPAC name is 4-[5-[4-(2-methylpropylsulfonyl)piperazin-1-yl]-2-pyridinyl]-2,3-dihydroquinoxaline-1-carboxylic acid.

Molecular Properties

Compound Name4-[5-[4-(2-methylpropylsulfonyl)piperazin-1-yl]-2-pyridinyl]-2,3-dihydroquinoxaline-1-carboxylic acid
PubChem CID68735709
Molecular FormulaC22H29N5O4S
Molecular Weight459.57 g/mol
Exact Mass459.19
IUPAC Name4-[5-[4-(2-methylpropylsulfonyl)piperazin-1-yl]-2-pyridinyl]-2,3-dihydroquinoxaline-1-carboxylic acid
SMILESCC(C)CS(=O)(=O)N1CCN(c2ccc(N3CCN(C(=O)O)c4ccccc43)nc2)CC1
InChIInChI=1S/C22H29N5O4S/c1-17(2)16-32(30,31)25-11-9-24(10-12-25)18-7-8-21(23-15-18)26-13-14-27(22(28)29)20-6-4-3-5-19(20)26/h3-8,15,17H,9-14,16H2,1-2H3,(H,28,29)
InChIKeyZZCPKLYHNSLZSF-UHFFFAOYSA-N
XLogP2.83
TPSA97.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.57
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[5-[4-(2-methylpropylsulfonyl)piperazin-1-yl]-2-pyridinyl]-2,3-dihydroquinoxaline-1-carboxylic acid with MolForge

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Related Compounds

4-(5-morpholin-4-yl-2-pyridinyl)-2,3-dihydroquinoxaline-1-carboxylic acid
CID 68734345
4-[5-[4-(oxan-4-yl)piperazin-1-yl]-2-pyridinyl]-2,3-dihydroquinoxaline-1-carboxylic acid
CID 68735210
4-[5-(4-tert-butylpiperazin-1-yl)pyrimidin-2-yl]-2,3-dihydroquinoxaline-1-carboxylic acid
CID 68734107
tert-butyl 4-[5-(4-phenylmethoxycarbonylpiperazin-1-yl)-2-pyridinyl]-2,3-dihydroquinoxaline-1-carboxylate
CID 66863191
4-[4-(4-cyclobutylsulfonylpiperazin-1-yl)phenyl]-2,3-dihydroquinoxaline-1-carboxylic acid
CID 67994368
tert-butyl 4-(5-piperazin-1-yl-2-pyridinyl)-2,3-dihydroquinoxaline-1-carboxylate
CID 66863782
(3S,4S)-3-hydroxy-4-[[6-[4-(2-methylpropylsulfonyl)piperazin-1-yl]-3-pyridinyl]oxymethyl]piperidine-1-carboxylic acid
CID 68732105
ethyl 2-[4-[6-[4-[[(1R,3S)-5-carbamoyl-2-adamantyl]carbamoyl]-2,3-dihydroquinoxalin-1-yl]-3-pyridinyl]piperazin-1-yl]-2-methylpropanoate
CID 66863020
4-[4-(2,2-dimethyl-4-methylsulfonylpiperazin-1-yl)phenyl]-2,3-dihydroquinoxaline-1-carboxylic acid
CID 68795414
4-[5-(4-tert-butylpiperidin-1-yl)-2-pyridinyl]-N-[(1R,3S)-5-carbamoyl-2-adamantyl]-2,3-dihydroquinoxaline-1-carboxamide
CID 66863163
tert-butyl 4-[4-[4-(2-methoxyethylsulfonyl)piperazin-1-yl]phenyl]-2,3-dihydroquinoxaline-1-carboxylate
CID 66863434
N-[(1S,3R)-5-carbamoyl-2-adamantyl]-4-[5-[4-[(2,2-difluorocyclopropyl)methyl]piperazin-1-yl]-2-pyridinyl]-2,3-dihydroquinoxaline-1-carboxamide
CID 66863810

Frequently Asked Questions

What is the IUPAC name of 4-[5-[4-(2-methylpropylsulfonyl)piperazin-1-yl]-2-pyridinyl]-2,3-dihydroquinoxaline-1-carboxylic acid?
The IUPAC name of 4-[5-[4-(2-methylpropylsulfonyl)piperazin-1-yl]-2-pyridinyl]-2,3-dihydroquinoxaline-1-carboxylic acid (CID 68735709) is 4-[5-[4-(2-methylpropylsulfonyl)piperazin-1-yl]-2-pyridinyl]-2,3-dihydroquinoxaline-1-carboxylic acid.
What is the SMILES notation for 4-[5-[4-(2-methylpropylsulfonyl)piperazin-1-yl]-2-pyridinyl]-2,3-dihydroquinoxaline-1-carboxylic acid?
The canonical SMILES for 4-[5-[4-(2-methylpropylsulfonyl)piperazin-1-yl]-2-pyridinyl]-2,3-dihydroquinoxaline-1-carboxylic acid is CC(C)CS(=O)(=O)N1CCN(c2ccc(N3CCN(C(=O)O)c4ccccc43)nc2)CC1.
What is the InChIKey of 4-[5-[4-(2-methylpropylsulfonyl)piperazin-1-yl]-2-pyridinyl]-2,3-dihydroquinoxaline-1-carboxylic acid?
The InChIKey is ZZCPKLYHNSLZSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O4S/c1-17(2)16-32(30,31)25-11-9-24(10-12-25)18-7-8-21(23-15-18)26-13-14-27(22(28)29)20-6-4-3-5-19(20)26/h3-8,15,17H,9-14,16H2,1-2H3,(H,28,29).
What are the key properties of 4-[5-[4-(2-methylpropylsulfonyl)piperazin-1-yl]-2-pyridinyl]-2,3-dihydroquinoxaline-1-carboxylic acid?
4-[5-[4-(2-methylpropylsulfonyl)piperazin-1-yl]-2-pyridinyl]-2,3-dihydroquinoxaline-1-carboxylic acid has a molecular weight of 459.57 g/mol, XLogP of 2.83, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[4-(2-methylpropylsulfonyl)piperazin-1-yl]-2-pyridinyl]-2,3-dihydroquinoxaline-1-carboxylic acid is sourced from PubChem (CID 68735709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).