[7-ethyl-6-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]carbamic acid

C25H34N4O5Si — CID 67361762

IUPAC[7-ethyl-6-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]carbamic acid
SMILESCCc1c(-c2ccc(C3(C)OCCO3)cc2)n(COCC[Si](C)(C)C)c2ncc(NC(=O)O)nc12
InChIInChI=1S/C25H34N4O5Si/c1-6-19-21-23(26-15-20(27-21)28-24(30)31)29(16-32-13-14-35(3,4)5)22(19)17-7-9-18(10-8-17)25(2)33-11-12-34-25/h7-10,15H,6,11-14,16H2,1-5H3,(H,27,28)(H,30,31)
InChIKeySOJJBDOXEHZFQH-UHFFFAOYSA-N
MW498.66 g/mol
LogP5.28
Rot. Bonds9

About [7-ethyl-6-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]carbamic acid

[7-ethyl-6-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]carbamic acid (PubChem CID 67361762) has the molecular formula C25H34N4O5Si and a molecular weight of 498.66 g/mol. Its IUPAC name is [7-ethyl-6-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]carbamic acid.

Molecular Properties

Compound Name[7-ethyl-6-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]carbamic acid
PubChem CID67361762
Molecular FormulaC25H34N4O5Si
Molecular Weight498.66 g/mol
Exact Mass498.23
IUPAC Name[7-ethyl-6-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]carbamic acid
SMILESCCc1c(-c2ccc(C3(C)OCCO3)cc2)n(COCC[Si](C)(C)C)c2ncc(NC(=O)O)nc12
InChIInChI=1S/C25H34N4O5Si/c1-6-19-21-23(26-15-20(27-21)28-24(30)31)29(16-32-13-14-35(3,4)5)22(19)17-7-9-18(10-8-17)25(2)33-11-12-34-25/h7-10,15H,6,11-14,16H2,1-5H3,(H,27,28)(H,30,31)
InChIKeySOJJBDOXEHZFQH-UHFFFAOYSA-N
XLogP5.28
TPSA107.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.66
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 [7-ethyl-6-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]carbamic acid?
The IUPAC name of [7-ethyl-6-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]carbamic acid (CID 67361762) is [7-ethyl-6-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]carbamic acid.
What is the SMILES notation for [7-ethyl-6-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]carbamic acid?
The canonical SMILES for [7-ethyl-6-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]carbamic acid is CCc1c(-c2ccc(C3(C)OCCO3)cc2)n(COCC[Si](C)(C)C)c2ncc(NC(=O)O)nc12.
What is the InChIKey of [7-ethyl-6-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]carbamic acid?
The InChIKey is SOJJBDOXEHZFQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N4O5Si/c1-6-19-21-23(26-15-20(27-21)28-24(30)31)29(16-32-13-14-35(3,4)5)22(19)17-7-9-18(10-8-17)25(2)33-11-12-34-25/h7-10,15H,6,11-14,16H2,1-5H3,(H,27,28)(H,30,31).
What are the key properties of [7-ethyl-6-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]carbamic acid?
[7-ethyl-6-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]carbamic acid has a molecular weight of 498.66 g/mol, XLogP of 5.28, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [7-ethyl-6-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]carbamic acid is sourced from PubChem (CID 67361762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).