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

C21H21N5O7S — CID 90213336

IUPAC(2S)-2-[[7-(3,4-dimethoxyphenyl)pyrido[3,4-b]pyrazin-5-yl]oxymethyl]-N-(oxomethylidene)morpholine-4-sulfonamide
SMILESCOc1ccc(-c2cc3nccnc3c(OC[C@@H]3CN(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/t15-/m0/s1
InChIKeyYGHYSIHDNAGMSN-HNNXBMFYSA-N
MW487.49 g/mol
LogP1.37
Rot. Bonds8

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

(2S)-2-[[7-(3,4-dimethoxyphenyl)pyrido[3,4-b]pyrazin-5-yl]oxymethyl]-N-(oxomethylidene)morpholine-4-sulfonamide (PubChem CID 90213336) has the molecular formula C21H21N5O7S and a molecular weight of 487.49 g/mol. Its IUPAC name is (2S)-2-[[7-(3,4-dimethoxyphenyl)pyrido[3,4-b]pyrazin-5-yl]oxymethyl]-N-(oxomethylidene)morpholine-4-sulfonamide.

Molecular Properties

Compound Name(2S)-2-[[7-(3,4-dimethoxyphenyl)pyrido[3,4-b]pyrazin-5-yl]oxymethyl]-N-(oxomethylidene)morpholine-4-sulfonamide
PubChem CID90213336
Molecular FormulaC21H21N5O7S
Molecular Weight487.49 g/mol
Exact Mass487.12
IUPAC Name(2S)-2-[[7-(3,4-dimethoxyphenyl)pyrido[3,4-b]pyrazin-5-yl]oxymethyl]-N-(oxomethylidene)morpholine-4-sulfonamide
SMILESCOc1ccc(-c2cc3nccnc3c(OC[C@@H]3CN(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/t15-/m0/s1
InChIKeyYGHYSIHDNAGMSN-HNNXBMFYSA-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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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[7-(3,4-dimethoxyphenyl)pyrido[3,4-b]pyrazin-5-yl]oxymethyl]-N-(oxomethylidene)morpholine-4-sulfonamide?
The IUPAC name of (2S)-2-[[7-(3,4-dimethoxyphenyl)pyrido[3,4-b]pyrazin-5-yl]oxymethyl]-N-(oxomethylidene)morpholine-4-sulfonamide (CID 90213336) is (2S)-2-[[7-(3,4-dimethoxyphenyl)pyrido[3,4-b]pyrazin-5-yl]oxymethyl]-N-(oxomethylidene)morpholine-4-sulfonamide.
What is the SMILES notation for (2S)-2-[[7-(3,4-dimethoxyphenyl)pyrido[3,4-b]pyrazin-5-yl]oxymethyl]-N-(oxomethylidene)morpholine-4-sulfonamide?
The canonical SMILES for (2S)-2-[[7-(3,4-dimethoxyphenyl)pyrido[3,4-b]pyrazin-5-yl]oxymethyl]-N-(oxomethylidene)morpholine-4-sulfonamide is COc1ccc(-c2cc3nccnc3c(OC[C@@H]3CN(S(=O)(=O)N=C=O)CCO3)n2)cc1OC.
What is the InChIKey of (2S)-2-[[7-(3,4-dimethoxyphenyl)pyrido[3,4-b]pyrazin-5-yl]oxymethyl]-N-(oxomethylidene)morpholine-4-sulfonamide?
The InChIKey is YGHYSIHDNAGMSN-HNNXBMFYSA-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/t15-/m0/s1.
What are the key properties of (2S)-2-[[7-(3,4-dimethoxyphenyl)pyrido[3,4-b]pyrazin-5-yl]oxymethyl]-N-(oxomethylidene)morpholine-4-sulfonamide?
(2S)-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 (2S)-2-[[7-(3,4-dimethoxyphenyl)pyrido[3,4-b]pyrazin-5-yl]oxymethyl]-N-(oxomethylidene)morpholine-4-sulfonamide is sourced from PubChem (CID 90213336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).