1-O-tert-butyl 6-O-methyl 4-[2-(3,4-dimethoxyphenyl)ethyl]-3-hydroxy-2,3-dihydropyrazine-1,6-dicarboxylate

C21H30N2O7 — CID 102300190

IUPAC1-O-tert-butyl 6-O-methyl 4-[2-(3,4-dimethoxyphenyl)ethyl]-3-hydroxy-2,3-dihydropyrazine-1,6-dicarboxylate
SMILESCOC(=O)C1=CN(CCc2ccc(OC)c(OC)c2)C(O)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C21H30N2O7/c1-21(2,3)30-20(26)23-13-18(24)22(12-15(23)19(25)29-6)10-9-14-7-8-16(27-4)17(11-14)28-5/h7-8,11-12,18,24H,9-10,13H2,1-6H3
InChIKeyTTWUAWKFQWDZRF-UHFFFAOYSA-N
MW422.48 g/mol
LogP2.13
Rot. Bonds6

About 1-O-tert-butyl 6-O-methyl 4-[2-(3,4-dimethoxyphenyl)ethyl]-3-hydroxy-2,3-dihydropyrazine-1,6-dicarboxylate

1-O-tert-butyl 6-O-methyl 4-[2-(3,4-dimethoxyphenyl)ethyl]-3-hydroxy-2,3-dihydropyrazine-1,6-dicarboxylate (PubChem CID 102300190) has the molecular formula C21H30N2O7 and a molecular weight of 422.48 g/mol. Its IUPAC name is 1-O-tert-butyl 6-O-methyl 4-[2-(3,4-dimethoxyphenyl)ethyl]-3-hydroxy-2,3-dihydropyrazine-1,6-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 6-O-methyl 4-[2-(3,4-dimethoxyphenyl)ethyl]-3-hydroxy-2,3-dihydropyrazine-1,6-dicarboxylate
PubChem CID102300190
Molecular FormulaC21H30N2O7
Molecular Weight422.48 g/mol
Exact Mass422.21
IUPAC Name1-O-tert-butyl 6-O-methyl 4-[2-(3,4-dimethoxyphenyl)ethyl]-3-hydroxy-2,3-dihydropyrazine-1,6-dicarboxylate
SMILESCOC(=O)C1=CN(CCc2ccc(OC)c(OC)c2)C(O)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C21H30N2O7/c1-21(2,3)30-20(26)23-13-18(24)22(12-15(23)19(25)29-6)10-9-14-7-8-16(27-4)17(11-14)28-5/h7-8,11-12,18,24H,9-10,13H2,1-6H3
InChIKeyTTWUAWKFQWDZRF-UHFFFAOYSA-N
XLogP2.13
TPSA97.77 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.48
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 6-O-methyl 4-[2-(3,4-dimethoxyphenyl)ethyl]-3-hydroxy-2,3-dihydropyrazine-1,6-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 6-O-methyl 4-[2-(3,4-dimethoxyphenyl)ethyl]-3-hydroxy-2,3-dihydropyrazine-1,6-dicarboxylate (CID 102300190) is 1-O-tert-butyl 6-O-methyl 4-[2-(3,4-dimethoxyphenyl)ethyl]-3-hydroxy-2,3-dihydropyrazine-1,6-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 6-O-methyl 4-[2-(3,4-dimethoxyphenyl)ethyl]-3-hydroxy-2,3-dihydropyrazine-1,6-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 6-O-methyl 4-[2-(3,4-dimethoxyphenyl)ethyl]-3-hydroxy-2,3-dihydropyrazine-1,6-dicarboxylate is COC(=O)C1=CN(CCc2ccc(OC)c(OC)c2)C(O)CN1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 6-O-methyl 4-[2-(3,4-dimethoxyphenyl)ethyl]-3-hydroxy-2,3-dihydropyrazine-1,6-dicarboxylate?
The InChIKey is TTWUAWKFQWDZRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O7/c1-21(2,3)30-20(26)23-13-18(24)22(12-15(23)19(25)29-6)10-9-14-7-8-16(27-4)17(11-14)28-5/h7-8,11-12,18,24H,9-10,13H2,1-6H3.
What are the key properties of 1-O-tert-butyl 6-O-methyl 4-[2-(3,4-dimethoxyphenyl)ethyl]-3-hydroxy-2,3-dihydropyrazine-1,6-dicarboxylate?
1-O-tert-butyl 6-O-methyl 4-[2-(3,4-dimethoxyphenyl)ethyl]-3-hydroxy-2,3-dihydropyrazine-1,6-dicarboxylate has a molecular weight of 422.48 g/mol, XLogP of 2.13, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 6-O-methyl 4-[2-(3,4-dimethoxyphenyl)ethyl]-3-hydroxy-2,3-dihydropyrazine-1,6-dicarboxylate is sourced from PubChem (CID 102300190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).