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

C31H44N4O5Si — CID 58382377

IUPACtert-butyl N-[6-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]-N-(2-methylprop-2-enyl)carbamate
SMILESC=C(C)CN(C(=O)OC(C)(C)C)c1cnc2c(cc(-c3ccc(C4(C)OCCO4)cc3)n2COCC[Si](C)(C)C)n1
InChIInChI=1S/C31H44N4O5Si/c1-22(2)20-34(29(36)40-30(3,4)5)27-19-32-28-25(33-27)18-26(35(28)21-37-16-17-41(7,8)9)23-10-12-24(13-11-23)31(6)38-14-15-39-31/h10-13,18-19H,1,14-17,20-21H2,2-9H3
InChIKeyNAQSRJKXQBHCIU-UHFFFAOYSA-N
MW580.80 g/mol
LogP6.95
Rot. Bonds10

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

tert-butyl N-[6-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]-N-(2-methylprop-2-enyl)carbamate (PubChem CID 58382377) has the molecular formula C31H44N4O5Si and a molecular weight of 580.80 g/mol. Its IUPAC name is tert-butyl N-[6-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]-N-(2-methylprop-2-enyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[6-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]-N-(2-methylprop-2-enyl)carbamate
PubChem CID58382377
Molecular FormulaC31H44N4O5Si
Molecular Weight580.80 g/mol
Exact Mass580.31
IUPAC Nametert-butyl N-[6-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]-N-(2-methylprop-2-enyl)carbamate
SMILESC=C(C)CN(C(=O)OC(C)(C)C)c1cnc2c(cc(-c3ccc(C4(C)OCCO4)cc3)n2COCC[Si](C)(C)C)n1
InChIInChI=1S/C31H44N4O5Si/c1-22(2)20-34(29(36)40-30(3,4)5)27-19-32-28-25(33-27)18-26(35(28)21-37-16-17-41(7,8)9)23-10-12-24(13-11-23)31(6)38-14-15-39-31/h10-13,18-19H,1,14-17,20-21H2,2-9H3
InChIKeyNAQSRJKXQBHCIU-UHFFFAOYSA-N
XLogP6.95
TPSA87.94 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.80
LogP ≤ 56.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]-N-(2-methylprop-2-enyl)carbamate?
The IUPAC name of tert-butyl N-[6-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]-N-(2-methylprop-2-enyl)carbamate (CID 58382377) is tert-butyl N-[6-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]-N-(2-methylprop-2-enyl)carbamate.
What is the SMILES notation for tert-butyl N-[6-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]-N-(2-methylprop-2-enyl)carbamate?
The canonical SMILES for tert-butyl N-[6-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]-N-(2-methylprop-2-enyl)carbamate is C=C(C)CN(C(=O)OC(C)(C)C)c1cnc2c(cc(-c3ccc(C4(C)OCCO4)cc3)n2COCC[Si](C)(C)C)n1.
What is the InChIKey of tert-butyl N-[6-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]-N-(2-methylprop-2-enyl)carbamate?
The InChIKey is NAQSRJKXQBHCIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44N4O5Si/c1-22(2)20-34(29(36)40-30(3,4)5)27-19-32-28-25(33-27)18-26(35(28)21-37-16-17-41(7,8)9)23-10-12-24(13-11-23)31(6)38-14-15-39-31/h10-13,18-19H,1,14-17,20-21H2,2-9H3.
What are the key properties of tert-butyl N-[6-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]-N-(2-methylprop-2-enyl)carbamate?
tert-butyl N-[6-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]-N-(2-methylprop-2-enyl)carbamate has a molecular weight of 580.80 g/mol, XLogP of 6.95, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[6-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]-N-(2-methylprop-2-enyl)carbamate is sourced from PubChem (CID 58382377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).