tert-butyl 2-[hydroxy-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methyl]-2-methylpyrrolidine-1-carboxylate

C26H34N4O6 — CID 59541026

IUPACtert-butyl 2-[hydroxy-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methyl]-2-methylpyrrolidine-1-carboxylate
SMILESCOc1cc(-c2cnc3[nH]cc(C(O)C4(C)CCCN4C(=O)OC(C)(C)C)c3n2)cc(OC)c1OC
InChIInChI=1S/C26H34N4O6/c1-25(2,3)36-24(32)30-10-8-9-26(30,4)22(31)16-13-27-23-20(16)29-17(14-28-23)15-11-18(33-5)21(35-7)19(12-15)34-6/h11-14,22,31H,8-10H2,1-7H3,(H,27,28)
InChIKeyMVHVBBKGOPRCEI-UHFFFAOYSA-N
MW498.58 g/mol
LogP4.47
Rot. Bonds6

About tert-butyl 2-[hydroxy-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methyl]-2-methylpyrrolidine-1-carboxylate

tert-butyl 2-[hydroxy-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methyl]-2-methylpyrrolidine-1-carboxylate (PubChem CID 59541026) has the molecular formula C26H34N4O6 and a molecular weight of 498.58 g/mol. Its IUPAC name is tert-butyl 2-[hydroxy-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methyl]-2-methylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[hydroxy-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methyl]-2-methylpyrrolidine-1-carboxylate
PubChem CID59541026
Molecular FormulaC26H34N4O6
Molecular Weight498.58 g/mol
Exact Mass498.25
IUPAC Nametert-butyl 2-[hydroxy-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methyl]-2-methylpyrrolidine-1-carboxylate
SMILESCOc1cc(-c2cnc3[nH]cc(C(O)C4(C)CCCN4C(=O)OC(C)(C)C)c3n2)cc(OC)c1OC
InChIInChI=1S/C26H34N4O6/c1-25(2,3)36-24(32)30-10-8-9-26(30,4)22(31)16-13-27-23-20(16)29-17(14-28-23)15-11-18(33-5)21(35-7)19(12-15)34-6/h11-14,22,31H,8-10H2,1-7H3,(H,27,28)
InChIKeyMVHVBBKGOPRCEI-UHFFFAOYSA-N
XLogP4.47
TPSA119.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.58
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[hydroxy-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methyl]-2-methylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[hydroxy-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methyl]-2-methylpyrrolidine-1-carboxylate (CID 59541026) is tert-butyl 2-[hydroxy-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methyl]-2-methylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[hydroxy-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methyl]-2-methylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[hydroxy-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methyl]-2-methylpyrrolidine-1-carboxylate is COc1cc(-c2cnc3[nH]cc(C(O)C4(C)CCCN4C(=O)OC(C)(C)C)c3n2)cc(OC)c1OC.
What is the InChIKey of tert-butyl 2-[hydroxy-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methyl]-2-methylpyrrolidine-1-carboxylate?
The InChIKey is MVHVBBKGOPRCEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N4O6/c1-25(2,3)36-24(32)30-10-8-9-26(30,4)22(31)16-13-27-23-20(16)29-17(14-28-23)15-11-18(33-5)21(35-7)19(12-15)34-6/h11-14,22,31H,8-10H2,1-7H3,(H,27,28).
What are the key properties of tert-butyl 2-[hydroxy-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methyl]-2-methylpyrrolidine-1-carboxylate?
tert-butyl 2-[hydroxy-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methyl]-2-methylpyrrolidine-1-carboxylate has a molecular weight of 498.58 g/mol, XLogP of 4.47, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[hydroxy-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methyl]-2-methylpyrrolidine-1-carboxylate is sourced from PubChem (CID 59541026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).