[2-[3-[6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]phenyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-7-yl]-(1-methylcyclohexyl)methanone

C32H44N4O3Si — CID 67379049

IUPAC[2-[3-[6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]phenyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-7-yl]-(1-methylcyclohexyl)methanone
SMILESCC1(C(=O)c2cn(COCC[Si](C)(C)C)c3ncc(-c4cccc(N5CC6C(CO)C6C5)c4)nc23)CCCCC1
InChIInChI=1S/C32H44N4O3Si/c1-32(11-6-5-7-12-32)30(38)26-19-36(21-39-13-14-40(2,3)4)31-29(26)34-28(16-33-31)22-9-8-10-23(15-22)35-17-24-25(18-35)27(24)20-37/h8-10,15-16,19,24-25,27,37H,5-7,11-14,17-18,20-21H2,1-4H3
InChIKeyFYAGCHJFKJQCAJ-UHFFFAOYSA-N
MW560.82 g/mol
LogP6.24
Rot. Bonds10

About [2-[3-[6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]phenyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-7-yl]-(1-methylcyclohexyl)methanone

[2-[3-[6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]phenyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-7-yl]-(1-methylcyclohexyl)methanone (PubChem CID 67379049) has the molecular formula C32H44N4O3Si and a molecular weight of 560.82 g/mol. Its IUPAC name is [2-[3-[6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]phenyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-7-yl]-(1-methylcyclohexyl)methanone.

Molecular Properties

Compound Name[2-[3-[6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]phenyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-7-yl]-(1-methylcyclohexyl)methanone
PubChem CID67379049
Molecular FormulaC32H44N4O3Si
Molecular Weight560.82 g/mol
Exact Mass560.32
IUPAC Name[2-[3-[6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]phenyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-7-yl]-(1-methylcyclohexyl)methanone
SMILESCC1(C(=O)c2cn(COCC[Si](C)(C)C)c3ncc(-c4cccc(N5CC6C(CO)C6C5)c4)nc23)CCCCC1
InChIInChI=1S/C32H44N4O3Si/c1-32(11-6-5-7-12-32)30(38)26-19-36(21-39-13-14-40(2,3)4)31-29(26)34-28(16-33-31)22-9-8-10-23(15-22)35-17-24-25(18-35)27(24)20-37/h8-10,15-16,19,24-25,27,37H,5-7,11-14,17-18,20-21H2,1-4H3
InChIKeyFYAGCHJFKJQCAJ-UHFFFAOYSA-N
XLogP6.24
TPSA80.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.82
LogP ≤ 56.24
H-Bond Donors ≤ 51
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 [2-[3-[6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]phenyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-7-yl]-(1-methylcyclohexyl)methanone?
The IUPAC name of [2-[3-[6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]phenyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-7-yl]-(1-methylcyclohexyl)methanone (CID 67379049) is [2-[3-[6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]phenyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-7-yl]-(1-methylcyclohexyl)methanone.
What is the SMILES notation for [2-[3-[6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]phenyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-7-yl]-(1-methylcyclohexyl)methanone?
The canonical SMILES for [2-[3-[6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]phenyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-7-yl]-(1-methylcyclohexyl)methanone is CC1(C(=O)c2cn(COCC[Si](C)(C)C)c3ncc(-c4cccc(N5CC6C(CO)C6C5)c4)nc23)CCCCC1.
What is the InChIKey of [2-[3-[6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]phenyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-7-yl]-(1-methylcyclohexyl)methanone?
The InChIKey is FYAGCHJFKJQCAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44N4O3Si/c1-32(11-6-5-7-12-32)30(38)26-19-36(21-39-13-14-40(2,3)4)31-29(26)34-28(16-33-31)22-9-8-10-23(15-22)35-17-24-25(18-35)27(24)20-37/h8-10,15-16,19,24-25,27,37H,5-7,11-14,17-18,20-21H2,1-4H3.
What are the key properties of [2-[3-[6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]phenyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-7-yl]-(1-methylcyclohexyl)methanone?
[2-[3-[6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]phenyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-7-yl]-(1-methylcyclohexyl)methanone has a molecular weight of 560.82 g/mol, XLogP of 6.24, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-[6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]phenyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-7-yl]-(1-methylcyclohexyl)methanone is sourced from PubChem (CID 67379049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).