2-[[7-(3,4-dimethoxyphenyl)pyrido[3,4-b]pyrazin-5-yl]oxymethyl]-N-(oxomethylidene)morpholine-4-sulfonamide

C21H21N5O7S — CID 129178749

IUPAC2-[[7-(3,4-dimethoxyphenyl)pyrido[3,4-b]pyrazin-5-yl]oxymethyl]-N-(oxomethylidene)morpholine-4-sulfonamide
SMILESCOc1ccc(-c2cc3nccnc3c(OCC3CN(S(=O)(=O)N=C=O)CCO3)n2)cc1OC
InChIInChI=1S/C21H21N5O7S/c1-30-18-4-3-14(9-19(18)31-2)16-10-17-20(23-6-5-22-17)21(25-16)33-12-15-11-26(7-8-32-15)34(28,29)24-13-27/h3-6,9-10,15H,7-8,11-12H2,1-2H3
InChIKeyYGHYSIHDNAGMSN-UHFFFAOYSA-N
MW487.49 g/mol
LogP1.37
Rot. Bonds8

About 2-[[7-(3,4-dimethoxyphenyl)pyrido[3,4-b]pyrazin-5-yl]oxymethyl]-N-(oxomethylidene)morpholine-4-sulfonamide

2-[[7-(3,4-dimethoxyphenyl)pyrido[3,4-b]pyrazin-5-yl]oxymethyl]-N-(oxomethylidene)morpholine-4-sulfonamide (PubChem CID 129178749) has the molecular formula C21H21N5O7S and a molecular weight of 487.49 g/mol. Its IUPAC name is 2-[[7-(3,4-dimethoxyphenyl)pyrido[3,4-b]pyrazin-5-yl]oxymethyl]-N-(oxomethylidene)morpholine-4-sulfonamide.

Molecular Properties

Compound Name2-[[7-(3,4-dimethoxyphenyl)pyrido[3,4-b]pyrazin-5-yl]oxymethyl]-N-(oxomethylidene)morpholine-4-sulfonamide
PubChem CID129178749
Molecular FormulaC21H21N5O7S
Molecular Weight487.49 g/mol
Exact Mass487.12
IUPAC Name2-[[7-(3,4-dimethoxyphenyl)pyrido[3,4-b]pyrazin-5-yl]oxymethyl]-N-(oxomethylidene)morpholine-4-sulfonamide
SMILESCOc1ccc(-c2cc3nccnc3c(OCC3CN(S(=O)(=O)N=C=O)CCO3)n2)cc1OC
InChIInChI=1S/C21H21N5O7S/c1-30-18-4-3-14(9-19(18)31-2)16-10-17-20(23-6-5-22-17)21(25-16)33-12-15-11-26(7-8-32-15)34(28,29)24-13-27/h3-6,9-10,15H,7-8,11-12H2,1-2H3
InChIKeyYGHYSIHDNAGMSN-UHFFFAOYSA-N
XLogP1.37
TPSA142.40 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.49
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[[7-(3,4-dimethoxyphenyl)pyrido[3,4-b]pyrazin-5-yl]oxymethyl]-N-(oxomethylidene)morpholine-4-sulfonamide
CID 90213336
N-methyl-4-[5-[[(2S)-4-methylsulfonylmorpholin-2-yl]methoxy]pyrido[3,4-b]pyrazin-7-yl]aniline;sulfane
CID 158254015
N-methyl-2-[[7-(4-morpholin-4-ylphenyl)pyrido[3,4-b]pyrazin-5-yl]oxymethyl]morpholine-4-sulfonamide
CID 140851094
N,N-dimethyl-5-[5-[[(2S)-4-methylsulfonylmorpholin-2-yl]methoxy]pyrido[3,4-b]pyrazin-7-yl]pyridin-2-amine
CID 118633263
2-[[7-[4-(2-hydroxypropan-2-yl)phenyl]pyrido[3,4-b]pyrazin-5-yl]oxymethyl]-N-methylmorpholine-4-sulfonamide
CID 118633268
2-[[7-(4-pyrrolidin-1-ylphenyl)pyrido[3,4-b]pyrazin-5-yl]oxymethyl]morpholine-4-sulfonamide
CID 129178697
(2S)-2-[[7-(4-morpholin-4-ylphenyl)pyrido[3,4-b]pyrazin-5-yl]oxymethyl]-4-propan-2-ylsulfonylmorpholine
CID 75203276
(2S)-2-[[7-[4-(4-methylpiperazin-1-yl)phenyl]pyrido[3,4-b]pyrazin-5-yl]oxymethyl]-4-methylsulfonylmorpholine
CID 75203400
(2S)-2-[[7-(3-fluoro-4-morpholin-4-ylphenyl)pyrido[3,4-b]pyrazin-5-yl]oxymethyl]-4-methylsulfonylmorpholine
CID 75203274
2-[[7-[4-(2-cyanopropan-2-yl)phenyl]pyrido[3,4-b]pyrazin-5-yl]oxymethyl]-N-methylmorpholine-4-sulfonamide;sulfane
CID 160565907
(2S)-2-[[7-[4-(4,4-difluoropiperidin-1-yl)phenyl]pyrido[3,4-b]pyrazin-5-yl]oxymethyl]morpholine-4-sulfonamide
CID 75203772
(2S)-2-[[7-(4-tert-butylphenyl)pyrido[3,4-b]pyrazin-5-yl]oxymethyl]morpholine-4-carboxamide
CID 118633318

Frequently Asked Questions

What is the IUPAC name of 2-[[7-(3,4-dimethoxyphenyl)pyrido[3,4-b]pyrazin-5-yl]oxymethyl]-N-(oxomethylidene)morpholine-4-sulfonamide?
The IUPAC name of 2-[[7-(3,4-dimethoxyphenyl)pyrido[3,4-b]pyrazin-5-yl]oxymethyl]-N-(oxomethylidene)morpholine-4-sulfonamide (CID 129178749) is 2-[[7-(3,4-dimethoxyphenyl)pyrido[3,4-b]pyrazin-5-yl]oxymethyl]-N-(oxomethylidene)morpholine-4-sulfonamide.
What is the SMILES notation for 2-[[7-(3,4-dimethoxyphenyl)pyrido[3,4-b]pyrazin-5-yl]oxymethyl]-N-(oxomethylidene)morpholine-4-sulfonamide?
The canonical SMILES for 2-[[7-(3,4-dimethoxyphenyl)pyrido[3,4-b]pyrazin-5-yl]oxymethyl]-N-(oxomethylidene)morpholine-4-sulfonamide is COc1ccc(-c2cc3nccnc3c(OCC3CN(S(=O)(=O)N=C=O)CCO3)n2)cc1OC.
What is the InChIKey of 2-[[7-(3,4-dimethoxyphenyl)pyrido[3,4-b]pyrazin-5-yl]oxymethyl]-N-(oxomethylidene)morpholine-4-sulfonamide?
The InChIKey is YGHYSIHDNAGMSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O7S/c1-30-18-4-3-14(9-19(18)31-2)16-10-17-20(23-6-5-22-17)21(25-16)33-12-15-11-26(7-8-32-15)34(28,29)24-13-27/h3-6,9-10,15H,7-8,11-12H2,1-2H3.
What are the key properties of 2-[[7-(3,4-dimethoxyphenyl)pyrido[3,4-b]pyrazin-5-yl]oxymethyl]-N-(oxomethylidene)morpholine-4-sulfonamide?
2-[[7-(3,4-dimethoxyphenyl)pyrido[3,4-b]pyrazin-5-yl]oxymethyl]-N-(oxomethylidene)morpholine-4-sulfonamide has a molecular weight of 487.49 g/mol, XLogP of 1.37, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[7-(3,4-dimethoxyphenyl)pyrido[3,4-b]pyrazin-5-yl]oxymethyl]-N-(oxomethylidene)morpholine-4-sulfonamide is sourced from PubChem (CID 129178749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).