tert-butyl [3-[[[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carbonyl]amino]methyl]pyrrolidin-1-yl] carbonate

C26H33N5O7 — CID 67374113

IUPACtert-butyl [3-[[[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carbonyl]amino]methyl]pyrrolidin-1-yl] carbonate
SMILESCOc1cc(-c2cnc3[nH]cc(C(=O)NCC4CCN(OC(=O)OC(C)(C)C)C4)c3n2)cc(OC)c1OC
InChIInChI=1S/C26H33N5O7/c1-26(2,3)37-25(33)38-31-8-7-15(14-31)11-29-24(32)17-12-27-23-21(17)30-18(13-28-23)16-9-19(34-4)22(36-6)20(10-16)35-5/h9-10,12-13,15H,7-8,11,14H2,1-6H3,(H,27,28)(H,29,32)
InChIKeyNJPGHFMSNSNBFF-UHFFFAOYSA-N
MW527.58 g/mol
LogP3.57
Rot. Bonds8

About tert-butyl [3-[[[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carbonyl]amino]methyl]pyrrolidin-1-yl] carbonate

tert-butyl [3-[[[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carbonyl]amino]methyl]pyrrolidin-1-yl] carbonate (PubChem CID 67374113) has the molecular formula C26H33N5O7 and a molecular weight of 527.58 g/mol. Its IUPAC name is tert-butyl [3-[[[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carbonyl]amino]methyl]pyrrolidin-1-yl] carbonate.

Molecular Properties

Compound Nametert-butyl [3-[[[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carbonyl]amino]methyl]pyrrolidin-1-yl] carbonate
PubChem CID67374113
Molecular FormulaC26H33N5O7
Molecular Weight527.58 g/mol
Exact Mass527.24
IUPAC Nametert-butyl [3-[[[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carbonyl]amino]methyl]pyrrolidin-1-yl] carbonate
SMILESCOc1cc(-c2cnc3[nH]cc(C(=O)NCC4CCN(OC(=O)OC(C)(C)C)C4)c3n2)cc(OC)c1OC
InChIInChI=1S/C26H33N5O7/c1-26(2,3)37-25(33)38-31-8-7-15(14-31)11-29-24(32)17-12-27-23-21(17)30-18(13-28-23)16-9-19(34-4)22(36-6)20(10-16)35-5/h9-10,12-13,15H,7-8,11,14H2,1-6H3,(H,27,28)(H,29,32)
InChIKeyNJPGHFMSNSNBFF-UHFFFAOYSA-N
XLogP3.57
TPSA137.13 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.58
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze tert-butyl [3-[[[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carbonyl]amino]methyl]pyrrolidin-1-yl] carbonate with MolForge

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Related Compounds

tert-butyl 3-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carbonyl]pyrrolidine-1-carboxylate
CID 67345923
[3-methyl-3-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carbonyl]piperidin-1-yl] 2,2-dimethylpropanoate
CID 174623806
2,2-dimethyl-3-oxo-3-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]propanenitrile
CID 59540751
2,2-dimethyl-3-methylsulfonyl-1-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]propan-1-one
CID 59541022
1-[2-methyl-2-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carbonyl]pyrrolidin-1-yl]ethanone
CID 59540833
3-methyl-1-(2-phenyl-5H-pyrrolo[2,3-b]pyrazin-7-yl)butan-1-one;2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid
CID 68636684
3-methyl-3-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carbonyl]piperidine-1-carboxylic acid
CID 140555515
2,2-dimethyl-1-[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]pent-4-en-1-one;2,2-dimethyl-1-[2-(3,4,5-trimethoxyphenyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-7-yl]pent-4-en-1-one
CID 158598247
2-(6-chloro-1-methylindazol-3-yl)-N-[[1-(2,2,2-trifluoroethyl)piperidin-3-yl]methyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 162591664
N-[[4-(aminomethyl)cyclohexyl]methyl]-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 71208037
[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl] N-(2,3-dihydroxypropyl)carbamate
CID 67371127
N-[(2R)-1-(3-cyanoazetidin-1-yl)-1-oxopropan-2-yl]-2-[3-(cyclopropylmethylcarbamoyl)phenyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 67386629

Frequently Asked Questions

What is the IUPAC name of tert-butyl [3-[[[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carbonyl]amino]methyl]pyrrolidin-1-yl] carbonate?
The IUPAC name of tert-butyl [3-[[[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carbonyl]amino]methyl]pyrrolidin-1-yl] carbonate (CID 67374113) is tert-butyl [3-[[[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carbonyl]amino]methyl]pyrrolidin-1-yl] carbonate.
What is the SMILES notation for tert-butyl [3-[[[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carbonyl]amino]methyl]pyrrolidin-1-yl] carbonate?
The canonical SMILES for tert-butyl [3-[[[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carbonyl]amino]methyl]pyrrolidin-1-yl] carbonate is COc1cc(-c2cnc3[nH]cc(C(=O)NCC4CCN(OC(=O)OC(C)(C)C)C4)c3n2)cc(OC)c1OC.
What is the InChIKey of tert-butyl [3-[[[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carbonyl]amino]methyl]pyrrolidin-1-yl] carbonate?
The InChIKey is NJPGHFMSNSNBFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N5O7/c1-26(2,3)37-25(33)38-31-8-7-15(14-31)11-29-24(32)17-12-27-23-21(17)30-18(13-28-23)16-9-19(34-4)22(36-6)20(10-16)35-5/h9-10,12-13,15H,7-8,11,14H2,1-6H3,(H,27,28)(H,29,32).
What are the key properties of tert-butyl [3-[[[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carbonyl]amino]methyl]pyrrolidin-1-yl] carbonate?
tert-butyl [3-[[[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carbonyl]amino]methyl]pyrrolidin-1-yl] carbonate has a molecular weight of 527.58 g/mol, XLogP of 3.57, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl [3-[[[2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carbonyl]amino]methyl]pyrrolidin-1-yl] carbonate is sourced from PubChem (CID 67374113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).