tert-butyl N-[7-ethyl-6-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]carbamate

C29H42N4O5Si — CID 67362308

IUPACtert-butyl N-[7-ethyl-6-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]carbamate
SMILESCCc1c(-c2ccc(C3(C)OCCO3)cc2)n(COCC[Si](C)(C)C)c2ncc(NC(=O)OC(C)(C)C)nc12
InChIInChI=1S/C29H42N4O5Si/c1-9-22-24-26(30-18-23(31-24)32-27(34)38-28(2,3)4)33(19-35-16-17-39(6,7)8)25(22)20-10-12-21(13-11-20)29(5)36-14-15-37-29/h10-13,18H,9,14-17,19H2,1-8H3,(H,31,32,34)
InChIKeyJMIVGVNWQGRNJB-UHFFFAOYSA-N
MW554.76 g/mol
LogP6.54
Rot. Bonds9

About tert-butyl N-[7-ethyl-6-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]carbamate

tert-butyl N-[7-ethyl-6-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]carbamate (PubChem CID 67362308) has the molecular formula C29H42N4O5Si and a molecular weight of 554.76 g/mol. Its IUPAC name is tert-butyl N-[7-ethyl-6-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[7-ethyl-6-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]carbamate
PubChem CID67362308
Molecular FormulaC29H42N4O5Si
Molecular Weight554.76 g/mol
Exact Mass554.29
IUPAC Nametert-butyl N-[7-ethyl-6-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]carbamate
SMILESCCc1c(-c2ccc(C3(C)OCCO3)cc2)n(COCC[Si](C)(C)C)c2ncc(NC(=O)OC(C)(C)C)nc12
InChIInChI=1S/C29H42N4O5Si/c1-9-22-24-26(30-18-23(31-24)32-27(34)38-28(2,3)4)33(19-35-16-17-39(6,7)8)25(22)20-10-12-21(13-11-20)29(5)36-14-15-37-29/h10-13,18H,9,14-17,19H2,1-8H3,(H,31,32,34)
InChIKeyJMIVGVNWQGRNJB-UHFFFAOYSA-N
XLogP6.54
TPSA96.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.76
LogP ≤ 56.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[7-ethyl-6-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]carbamate?
The IUPAC name of tert-butyl N-[7-ethyl-6-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]carbamate (CID 67362308) is tert-butyl N-[7-ethyl-6-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[7-ethyl-6-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[7-ethyl-6-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]carbamate is CCc1c(-c2ccc(C3(C)OCCO3)cc2)n(COCC[Si](C)(C)C)c2ncc(NC(=O)OC(C)(C)C)nc12.
What is the InChIKey of tert-butyl N-[7-ethyl-6-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]carbamate?
The InChIKey is JMIVGVNWQGRNJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42N4O5Si/c1-9-22-24-26(30-18-23(31-24)32-27(34)38-28(2,3)4)33(19-35-16-17-39(6,7)8)25(22)20-10-12-21(13-11-20)29(5)36-14-15-37-29/h10-13,18H,9,14-17,19H2,1-8H3,(H,31,32,34).
What are the key properties of tert-butyl N-[7-ethyl-6-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]carbamate?
tert-butyl N-[7-ethyl-6-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]carbamate has a molecular weight of 554.76 g/mol, XLogP of 6.54, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[7-ethyl-6-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]carbamate is sourced from PubChem (CID 67362308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).