tert-butyl 6-[4-(3-methylsulfanylpropoxy)phenyl]sulfonyl-7,8-dihydro-5H-pyrido[3,4-b]pyrazine-7-carboxylate

C22H29N3O5S2 — CID 86590458

IUPACtert-butyl 6-[4-(3-methylsulfanylpropoxy)phenyl]sulfonyl-7,8-dihydro-5H-pyrido[3,4-b]pyrazine-7-carboxylate
SMILESCSCCCOc1ccc(S(=O)(=O)N2Cc3nccnc3CC2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C22H29N3O5S2/c1-22(2,3)30-21(26)20-14-18-19(24-11-10-23-18)15-25(20)32(27,28)17-8-6-16(7-9-17)29-12-5-13-31-4/h6-11,20H,5,12-15H2,1-4H3
InChIKeyNIFAGYZQUKTVSY-UHFFFAOYSA-N
MW479.62 g/mol
LogP3.07
Rot. Bonds8

About tert-butyl 6-[4-(3-methylsulfanylpropoxy)phenyl]sulfonyl-7,8-dihydro-5H-pyrido[3,4-b]pyrazine-7-carboxylate

tert-butyl 6-[4-(3-methylsulfanylpropoxy)phenyl]sulfonyl-7,8-dihydro-5H-pyrido[3,4-b]pyrazine-7-carboxylate (PubChem CID 86590458) has the molecular formula C22H29N3O5S2 and a molecular weight of 479.62 g/mol. Its IUPAC name is tert-butyl 6-[4-(3-methylsulfanylpropoxy)phenyl]sulfonyl-7,8-dihydro-5H-pyrido[3,4-b]pyrazine-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-[4-(3-methylsulfanylpropoxy)phenyl]sulfonyl-7,8-dihydro-5H-pyrido[3,4-b]pyrazine-7-carboxylate
PubChem CID86590458
Molecular FormulaC22H29N3O5S2
Molecular Weight479.62 g/mol
Exact Mass479.15
IUPAC Nametert-butyl 6-[4-(3-methylsulfanylpropoxy)phenyl]sulfonyl-7,8-dihydro-5H-pyrido[3,4-b]pyrazine-7-carboxylate
SMILESCSCCCOc1ccc(S(=O)(=O)N2Cc3nccnc3CC2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C22H29N3O5S2/c1-22(2,3)30-21(26)20-14-18-19(24-11-10-23-18)15-25(20)32(27,28)17-8-6-16(7-9-17)29-12-5-13-31-4/h6-11,20H,5,12-15H2,1-4H3
InChIKeyNIFAGYZQUKTVSY-UHFFFAOYSA-N
XLogP3.07
TPSA98.69 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.62
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze tert-butyl 6-[4-(3-methylsulfanylpropoxy)phenyl]sulfonyl-7,8-dihydro-5H-pyrido[3,4-b]pyrazine-7-carboxylate with MolForge

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Related Compounds

ethyl 4-[4-[[7-(hydroxycarbamoyl)-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]sulfonyl]phenoxy]butanoate
CID 85306354
(7R)-6-[4-(4-phenoxyphenoxy)phenyl]sulfonyl-7,8-dihydro-5H-pyrido[3,4-b]pyrazine-7-carboxylic acid
CID 11733853
6-[4-(2-hydroxyethoxy)phenyl]sulfonyl-N-phenylmethoxy-7,8-dihydro-5H-pyrido[3,4-b]pyrazine-7-carboxamide
CID 86590459
tert-butyl (2S)-1-(4-methylphenyl)sulfonyl-4-oxopyrrolidine-2-carboxylate
CID 25209754
tert-butyl (2S,4Z)-4-(cyanomethylidene)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 25208046
(7R)-N-hydroxy-6-(4-phenylphenyl)sulfonyl-7,8-dihydro-5H-pyrido[3,4-b]pyrazine-7-carboxamide
CID 11004130
N-phenylmethoxy-6-(4-pyridin-4-yloxyphenyl)sulfonyl-7,8-dihydro-5H-pyrido[3,4-b]pyrazine-7-carboxamide
CID 154072364
tert-butyl (2S,4Z)-4-(2-ethoxy-2-oxoethylidene)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 25208042
(3R)-2-(4-butoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 11784077
methyl (2R,4E)-1-(4-butoxyphenyl)sulfonyl-4-piperazin-1-yliminopyrrolidine-2-carboxylate
CID 10550994
methyl (6S)-5-(4-methoxyphenyl)sulfonyl-3-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate
CID 26745526
6-(4-nitrophenyl)sulfonyl-N-phenylmethoxy-7,8-dihydro-5H-pyrido[3,4-b]pyrazine-7-carboxamide
CID 154072344

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[4-(3-methylsulfanylpropoxy)phenyl]sulfonyl-7,8-dihydro-5H-pyrido[3,4-b]pyrazine-7-carboxylate?
The IUPAC name of tert-butyl 6-[4-(3-methylsulfanylpropoxy)phenyl]sulfonyl-7,8-dihydro-5H-pyrido[3,4-b]pyrazine-7-carboxylate (CID 86590458) is tert-butyl 6-[4-(3-methylsulfanylpropoxy)phenyl]sulfonyl-7,8-dihydro-5H-pyrido[3,4-b]pyrazine-7-carboxylate.
What is the SMILES notation for tert-butyl 6-[4-(3-methylsulfanylpropoxy)phenyl]sulfonyl-7,8-dihydro-5H-pyrido[3,4-b]pyrazine-7-carboxylate?
The canonical SMILES for tert-butyl 6-[4-(3-methylsulfanylpropoxy)phenyl]sulfonyl-7,8-dihydro-5H-pyrido[3,4-b]pyrazine-7-carboxylate is CSCCCOc1ccc(S(=O)(=O)N2Cc3nccnc3CC2C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl 6-[4-(3-methylsulfanylpropoxy)phenyl]sulfonyl-7,8-dihydro-5H-pyrido[3,4-b]pyrazine-7-carboxylate?
The InChIKey is NIFAGYZQUKTVSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O5S2/c1-22(2,3)30-21(26)20-14-18-19(24-11-10-23-18)15-25(20)32(27,28)17-8-6-16(7-9-17)29-12-5-13-31-4/h6-11,20H,5,12-15H2,1-4H3.
What are the key properties of tert-butyl 6-[4-(3-methylsulfanylpropoxy)phenyl]sulfonyl-7,8-dihydro-5H-pyrido[3,4-b]pyrazine-7-carboxylate?
tert-butyl 6-[4-(3-methylsulfanylpropoxy)phenyl]sulfonyl-7,8-dihydro-5H-pyrido[3,4-b]pyrazine-7-carboxylate has a molecular weight of 479.62 g/mol, XLogP of 3.07, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[4-(3-methylsulfanylpropoxy)phenyl]sulfonyl-7,8-dihydro-5H-pyrido[3,4-b]pyrazine-7-carboxylate is sourced from PubChem (CID 86590458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).