(7R)-6-[4-(4-phenoxyphenoxy)phenyl]sulfonyl-7,8-dihydro-5H-pyrido[3,4-b]pyrazine-7-carboxylic acid

C26H21N3O6S — CID 11733853

IUPAC(7R)-6-[4-(4-phenoxyphenoxy)phenyl]sulfonyl-7,8-dihydro-5H-pyrido[3,4-b]pyrazine-7-carboxylic acid
SMILESO=C(O)[C@H]1Cc2nccnc2CN1S(=O)(=O)c1ccc(Oc2ccc(Oc3ccccc3)cc2)cc1
InChIInChI=1S/C26H21N3O6S/c30-26(31)25-16-23-24(28-15-14-27-23)17-29(25)36(32,33)22-12-10-21(11-13-22)35-20-8-6-19(7-9-20)34-18-4-2-1-3-5-18/h1-15,25H,16-17H2,(H,30,31)/t25-/m1/s1
InChIKeyHGUVFUGICDOKLI-RUZDIDTESA-N
MW503.54 g/mol
LogP4.26
Rot. Bonds7

About (7R)-6-[4-(4-phenoxyphenoxy)phenyl]sulfonyl-7,8-dihydro-5H-pyrido[3,4-b]pyrazine-7-carboxylic acid

(7R)-6-[4-(4-phenoxyphenoxy)phenyl]sulfonyl-7,8-dihydro-5H-pyrido[3,4-b]pyrazine-7-carboxylic acid (PubChem CID 11733853) has the molecular formula C26H21N3O6S and a molecular weight of 503.54 g/mol. Its IUPAC name is (7R)-6-[4-(4-phenoxyphenoxy)phenyl]sulfonyl-7,8-dihydro-5H-pyrido[3,4-b]pyrazine-7-carboxylic acid.

Molecular Properties

Compound Name(7R)-6-[4-(4-phenoxyphenoxy)phenyl]sulfonyl-7,8-dihydro-5H-pyrido[3,4-b]pyrazine-7-carboxylic acid
PubChem CID11733853
Molecular FormulaC26H21N3O6S
Molecular Weight503.54 g/mol
Exact Mass503.12
IUPAC Name(7R)-6-[4-(4-phenoxyphenoxy)phenyl]sulfonyl-7,8-dihydro-5H-pyrido[3,4-b]pyrazine-7-carboxylic acid
SMILESO=C(O)[C@H]1Cc2nccnc2CN1S(=O)(=O)c1ccc(Oc2ccc(Oc3ccccc3)cc2)cc1
InChIInChI=1S/C26H21N3O6S/c30-26(31)25-16-23-24(28-15-14-27-23)17-29(25)36(32,33)22-12-10-21(11-13-22)35-20-8-6-19(7-9-20)34-18-4-2-1-3-5-18/h1-15,25H,16-17H2,(H,30,31)/t25-/m1/s1
InChIKeyHGUVFUGICDOKLI-RUZDIDTESA-N
XLogP4.26
TPSA118.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.54
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (7R)-6-[4-(4-phenoxyphenoxy)phenyl]sulfonyl-7,8-dihydro-5H-pyrido[3,4-b]pyrazine-7-carboxylic acid with MolForge

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Related Compounds

N-phenylmethoxy-6-(4-pyridin-4-yloxyphenyl)sulfonyl-7,8-dihydro-5H-pyrido[3,4-b]pyrazine-7-carboxamide
CID 154072364
(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
6-(4-nitrophenyl)sulfonyl-N-phenylmethoxy-7,8-dihydro-5H-pyrido[3,4-b]pyrazine-7-carboxamide
CID 154072344
(3R)-2-(4-ethoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 1179734
tert-butyl 6-[4-(3-methylsulfanylpropoxy)phenyl]sulfonyl-7,8-dihydro-5H-pyrido[3,4-b]pyrazine-7-carboxylate
CID 86590458
(3R)-2-(4-butoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 11784077
ethyl 4-[4-[[7-(hydroxycarbamoyl)-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]sulfonyl]phenoxy]butanoate
CID 85306354
(3R)-2-(4-chlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 2356856
(3R)-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-benzo[h]isoquinoline-3-carboxylic acid
CID 67570196
(3R)-2-[4-[(E)-2-phenylethenyl]phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 10526110
(3S)-2-naphthalen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 2434906

Frequently Asked Questions

What is the IUPAC name of (7R)-6-[4-(4-phenoxyphenoxy)phenyl]sulfonyl-7,8-dihydro-5H-pyrido[3,4-b]pyrazine-7-carboxylic acid?
The IUPAC name of (7R)-6-[4-(4-phenoxyphenoxy)phenyl]sulfonyl-7,8-dihydro-5H-pyrido[3,4-b]pyrazine-7-carboxylic acid (CID 11733853) is (7R)-6-[4-(4-phenoxyphenoxy)phenyl]sulfonyl-7,8-dihydro-5H-pyrido[3,4-b]pyrazine-7-carboxylic acid.
What is the SMILES notation for (7R)-6-[4-(4-phenoxyphenoxy)phenyl]sulfonyl-7,8-dihydro-5H-pyrido[3,4-b]pyrazine-7-carboxylic acid?
The canonical SMILES for (7R)-6-[4-(4-phenoxyphenoxy)phenyl]sulfonyl-7,8-dihydro-5H-pyrido[3,4-b]pyrazine-7-carboxylic acid is O=C(O)[C@H]1Cc2nccnc2CN1S(=O)(=O)c1ccc(Oc2ccc(Oc3ccccc3)cc2)cc1.
What is the InChIKey of (7R)-6-[4-(4-phenoxyphenoxy)phenyl]sulfonyl-7,8-dihydro-5H-pyrido[3,4-b]pyrazine-7-carboxylic acid?
The InChIKey is HGUVFUGICDOKLI-RUZDIDTESA-N. The full InChI is InChI=1S/C26H21N3O6S/c30-26(31)25-16-23-24(28-15-14-27-23)17-29(25)36(32,33)22-12-10-21(11-13-22)35-20-8-6-19(7-9-20)34-18-4-2-1-3-5-18/h1-15,25H,16-17H2,(H,30,31)/t25-/m1/s1.
What are the key properties of (7R)-6-[4-(4-phenoxyphenoxy)phenyl]sulfonyl-7,8-dihydro-5H-pyrido[3,4-b]pyrazine-7-carboxylic acid?
(7R)-6-[4-(4-phenoxyphenoxy)phenyl]sulfonyl-7,8-dihydro-5H-pyrido[3,4-b]pyrazine-7-carboxylic acid has a molecular weight of 503.54 g/mol, XLogP of 4.26, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-6-[4-(4-phenoxyphenoxy)phenyl]sulfonyl-7,8-dihydro-5H-pyrido[3,4-b]pyrazine-7-carboxylic acid is sourced from PubChem (CID 11733853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).