[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-(2,3-dihydroxypropyl)carbamate

C19H22N4O7 — CID 67371127

IUPAC[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-(2,3-dihydroxypropyl)carbamate
SMILESCOc1cc(-c2cnc3[nH]cc(OC(=O)NCC(O)CO)c3n2)cc(OC)c1OC
InChIInChI=1S/C19H22N4O7/c1-27-13-4-10(5-14(28-2)17(13)29-3)12-7-20-18-16(23-12)15(8-21-18)30-19(26)22-6-11(25)9-24/h4-5,7-8,11,24-25H,6,9H2,1-3H3,(H,20,21)(H,22,26)
InChIKeyAXUTXPYZYMXMFS-UHFFFAOYSA-N
MW418.41 g/mol
LogP1.09
Rot. Bonds8

About [2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-(2,3-dihydroxypropyl)carbamate

[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-(2,3-dihydroxypropyl)carbamate (PubChem CID 67371127) has the molecular formula C19H22N4O7 and a molecular weight of 418.41 g/mol. Its IUPAC name is [2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-(2,3-dihydroxypropyl)carbamate.

Molecular Properties

Compound Name[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-(2,3-dihydroxypropyl)carbamate
PubChem CID67371127
Molecular FormulaC19H22N4O7
Molecular Weight418.41 g/mol
Exact Mass418.15
IUPAC Name[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-(2,3-dihydroxypropyl)carbamate
SMILESCOc1cc(-c2cnc3[nH]cc(OC(=O)NCC(O)CO)c3n2)cc(OC)c1OC
InChIInChI=1S/C19H22N4O7/c1-27-13-4-10(5-14(28-2)17(13)29-3)12-7-20-18-16(23-12)15(8-21-18)30-19(26)22-6-11(25)9-24/h4-5,7-8,11,24-25H,6,9H2,1-3H3,(H,20,21)(H,22,26)
InChIKeyAXUTXPYZYMXMFS-UHFFFAOYSA-N
XLogP1.09
TPSA148.05 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.41
LogP ≤ 51.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-(2,3-dihydroxypropyl)carbamate?
The IUPAC name of [2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-(2,3-dihydroxypropyl)carbamate (CID 67371127) is [2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-(2,3-dihydroxypropyl)carbamate.
What is the SMILES notation for [2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-(2,3-dihydroxypropyl)carbamate?
The canonical SMILES for [2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-(2,3-dihydroxypropyl)carbamate is COc1cc(-c2cnc3[nH]cc(OC(=O)NCC(O)CO)c3n2)cc(OC)c1OC.
What is the InChIKey of [2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-(2,3-dihydroxypropyl)carbamate?
The InChIKey is AXUTXPYZYMXMFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O7/c1-27-13-4-10(5-14(28-2)17(13)29-3)12-7-20-18-16(23-12)15(8-21-18)30-19(26)22-6-11(25)9-24/h4-5,7-8,11,24-25H,6,9H2,1-3H3,(H,20,21)(H,22,26).
What are the key properties of [2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-(2,3-dihydroxypropyl)carbamate?
[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-(2,3-dihydroxypropyl)carbamate has a molecular weight of 418.41 g/mol, XLogP of 1.09, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-(2,3-dihydroxypropyl)carbamate is sourced from PubChem (CID 67371127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).