ethyl 4-[4-[[7-(hydroxycarbamoyl)-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]sulfonyl]phenoxy]butanoate

C20H24N4O7S — CID 85306354

IUPACethyl 4-[4-[[7-(hydroxycarbamoyl)-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]sulfonyl]phenoxy]butanoate
SMILESCCOC(=O)CCCOc1ccc(S(=O)(=O)N2Cc3nccnc3CC2C(=O)NO)cc1
InChIInChI=1S/C20H24N4O7S/c1-2-30-19(25)4-3-11-31-14-5-7-15(8-6-14)32(28,29)24-13-17-16(21-9-10-22-17)12-18(24)20(26)23-27/h5-10,18,27H,2-4,11-13H2,1H3,(H,23,26)
InChIKeyVMPIOJBJNAOZCQ-UHFFFAOYSA-N
MW464.50 g/mol
LogP0.82
Rot. Bonds9

About ethyl 4-[4-[[7-(hydroxycarbamoyl)-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]sulfonyl]phenoxy]butanoate

ethyl 4-[4-[[7-(hydroxycarbamoyl)-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]sulfonyl]phenoxy]butanoate (PubChem CID 85306354) has the molecular formula C20H24N4O7S and a molecular weight of 464.50 g/mol. Its IUPAC name is ethyl 4-[4-[[7-(hydroxycarbamoyl)-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]sulfonyl]phenoxy]butanoate.

Molecular Properties

Compound Nameethyl 4-[4-[[7-(hydroxycarbamoyl)-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]sulfonyl]phenoxy]butanoate
PubChem CID85306354
Molecular FormulaC20H24N4O7S
Molecular Weight464.50 g/mol
Exact Mass464.14
IUPAC Nameethyl 4-[4-[[7-(hydroxycarbamoyl)-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]sulfonyl]phenoxy]butanoate
SMILESCCOC(=O)CCCOc1ccc(S(=O)(=O)N2Cc3nccnc3CC2C(=O)NO)cc1
InChIInChI=1S/C20H24N4O7S/c1-2-30-19(25)4-3-11-31-14-5-7-15(8-6-14)32(28,29)24-13-17-16(21-9-10-22-17)12-18(24)20(26)23-27/h5-10,18,27H,2-4,11-13H2,1H3,(H,23,26)
InChIKeyVMPIOJBJNAOZCQ-UHFFFAOYSA-N
XLogP0.82
TPSA148.02 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.50
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(7R)-N-hydroxy-6-(4-phenylphenyl)sulfonyl-7,8-dihydro-5H-pyrido[3,4-b]pyrazine-7-carboxamide
CID 11004130
6-[4-(2-hydroxyethoxy)phenyl]sulfonyl-N-phenylmethoxy-7,8-dihydro-5H-pyrido[3,4-b]pyrazine-7-carboxamide
CID 86590459
(2R,4Z)-1-(4-butoxyphenyl)sulfonyl-4-ethoxyimino-N-hydroxypyrrolidine-2-carboxamide
CID 10692307
tert-butyl 6-[4-(3-methylsulfanylpropoxy)phenyl]sulfonyl-7,8-dihydro-5H-pyrido[3,4-b]pyrazine-7-carboxylate
CID 86590458
N-phenylmethoxy-6-(4-pyridin-4-yloxyphenyl)sulfonyl-7,8-dihydro-5H-pyrido[3,4-b]pyrazine-7-carboxamide
CID 154072364
(7R)-6-[4-(4-phenoxyphenoxy)phenyl]sulfonyl-7,8-dihydro-5H-pyrido[3,4-b]pyrazine-7-carboxylic acid
CID 11733853
6-(4-nitrophenyl)sulfonyl-N-phenylmethoxy-7,8-dihydro-5H-pyrido[3,4-b]pyrazine-7-carboxamide
CID 154072344
2-(4-butoxyphenyl)sulfonyl-N-hydroxy-6,10-dioxa-2-azaspiro[4.5]decane-3-carboxamide
CID 73065415
N-hydroxy-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 4229
(3R)-N-hydroxy-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 10761128
ethyl 4-[4-(2-amino-2-oxoethyl)phenoxy]butanoate
CID 156541530
(2R,4S)-1-(4-butoxyphenyl)sulfonyl-N-hydroxy-4-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]pyrrolidine-2-carboxamide
CID 10837557

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[[7-(hydroxycarbamoyl)-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]sulfonyl]phenoxy]butanoate?
The IUPAC name of ethyl 4-[4-[[7-(hydroxycarbamoyl)-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]sulfonyl]phenoxy]butanoate (CID 85306354) is ethyl 4-[4-[[7-(hydroxycarbamoyl)-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]sulfonyl]phenoxy]butanoate.
What is the SMILES notation for ethyl 4-[4-[[7-(hydroxycarbamoyl)-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]sulfonyl]phenoxy]butanoate?
The canonical SMILES for ethyl 4-[4-[[7-(hydroxycarbamoyl)-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]sulfonyl]phenoxy]butanoate is CCOC(=O)CCCOc1ccc(S(=O)(=O)N2Cc3nccnc3CC2C(=O)NO)cc1.
What is the InChIKey of ethyl 4-[4-[[7-(hydroxycarbamoyl)-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]sulfonyl]phenoxy]butanoate?
The InChIKey is VMPIOJBJNAOZCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O7S/c1-2-30-19(25)4-3-11-31-14-5-7-15(8-6-14)32(28,29)24-13-17-16(21-9-10-22-17)12-18(24)20(26)23-27/h5-10,18,27H,2-4,11-13H2,1H3,(H,23,26).
What are the key properties of ethyl 4-[4-[[7-(hydroxycarbamoyl)-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]sulfonyl]phenoxy]butanoate?
ethyl 4-[4-[[7-(hydroxycarbamoyl)-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]sulfonyl]phenoxy]butanoate has a molecular weight of 464.50 g/mol, XLogP of 0.82, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[[7-(hydroxycarbamoyl)-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]sulfonyl]phenoxy]butanoate is sourced from PubChem (CID 85306354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).