[2-[6-bromo-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-3-(2-trimethylsilylethoxymethyl)-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]-(5-morpholin-4-ylpyrazin-2-yl)methanone

C33H47BrN8O4Si2 — CID 155665232

IUPAC[2-[6-bromo-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-3-(2-trimethylsilylethoxymethyl)-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]-(5-morpholin-4-ylpyrazin-2-yl)methanone
SMILESC[Si](C)(C)CCOCn1c(-c2nn(COCC[Si](C)(C)C)c3cc(Br)ccc23)nc2c1CN(C(=O)c1cnc(N3CCOCC3)cn1)C2
InChIInChI=1S/C33H47BrN8O4Si2/c1-47(2,3)15-13-45-22-41-29-21-40(33(43)26-18-36-30(19-35-26)39-9-11-44-12-10-39)20-27(29)37-32(41)31-25-8-7-24(34)17-28(25)42(38-31)23-46-14-16-48(4,5)6/h7-8,17-19H,9-16,20-23H2,1-6H3
InChIKeyWAGIZQKPRCUDCF-UHFFFAOYSA-N
MW755.87 g/mol
LogP6.07
Rot. Bonds13

About [2-[6-bromo-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-3-(2-trimethylsilylethoxymethyl)-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]-(5-morpholin-4-ylpyrazin-2-yl)methanone

[2-[6-bromo-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-3-(2-trimethylsilylethoxymethyl)-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]-(5-morpholin-4-ylpyrazin-2-yl)methanone (PubChem CID 155665232) has the molecular formula C33H47BrN8O4Si2 and a molecular weight of 755.87 g/mol. Its IUPAC name is [2-[6-bromo-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-3-(2-trimethylsilylethoxymethyl)-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]-(5-morpholin-4-ylpyrazin-2-yl)methanone.

Molecular Properties

Compound Name[2-[6-bromo-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-3-(2-trimethylsilylethoxymethyl)-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]-(5-morpholin-4-ylpyrazin-2-yl)methanone
PubChem CID155665232
Molecular FormulaC33H47BrN8O4Si2
Molecular Weight755.87 g/mol
Exact Mass754.24
IUPAC Name[2-[6-bromo-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-3-(2-trimethylsilylethoxymethyl)-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]-(5-morpholin-4-ylpyrazin-2-yl)methanone
SMILESC[Si](C)(C)CCOCn1c(-c2nn(COCC[Si](C)(C)C)c3cc(Br)ccc23)nc2c1CN(C(=O)c1cnc(N3CCOCC3)cn1)C2
InChIInChI=1S/C33H47BrN8O4Si2/c1-47(2,3)15-13-45-22-41-29-21-40(33(43)26-18-36-30(19-35-26)39-9-11-44-12-10-39)20-27(29)37-32(41)31-25-8-7-24(34)17-28(25)42(38-31)23-46-14-16-48(4,5)6/h7-8,17-19H,9-16,20-23H2,1-6H3
InChIKeyWAGIZQKPRCUDCF-UHFFFAOYSA-N
XLogP6.07
TPSA112.66 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500755.87
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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-[6-bromo-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-3-(2-trimethylsilylethoxymethyl)-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]-(5-morpholin-4-ylpyrazin-2-yl)methanone?
The IUPAC name of [2-[6-bromo-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-3-(2-trimethylsilylethoxymethyl)-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]-(5-morpholin-4-ylpyrazin-2-yl)methanone (CID 155665232) is [2-[6-bromo-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-3-(2-trimethylsilylethoxymethyl)-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]-(5-morpholin-4-ylpyrazin-2-yl)methanone.
What is the SMILES notation for [2-[6-bromo-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-3-(2-trimethylsilylethoxymethyl)-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]-(5-morpholin-4-ylpyrazin-2-yl)methanone?
The canonical SMILES for [2-[6-bromo-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-3-(2-trimethylsilylethoxymethyl)-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]-(5-morpholin-4-ylpyrazin-2-yl)methanone is C[Si](C)(C)CCOCn1c(-c2nn(COCC[Si](C)(C)C)c3cc(Br)ccc23)nc2c1CN(C(=O)c1cnc(N3CCOCC3)cn1)C2.
What is the InChIKey of [2-[6-bromo-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-3-(2-trimethylsilylethoxymethyl)-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]-(5-morpholin-4-ylpyrazin-2-yl)methanone?
The InChIKey is WAGIZQKPRCUDCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H47BrN8O4Si2/c1-47(2,3)15-13-45-22-41-29-21-40(33(43)26-18-36-30(19-35-26)39-9-11-44-12-10-39)20-27(29)37-32(41)31-25-8-7-24(34)17-28(25)42(38-31)23-46-14-16-48(4,5)6/h7-8,17-19H,9-16,20-23H2,1-6H3.
What are the key properties of [2-[6-bromo-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-3-(2-trimethylsilylethoxymethyl)-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]-(5-morpholin-4-ylpyrazin-2-yl)methanone?
[2-[6-bromo-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-3-(2-trimethylsilylethoxymethyl)-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]-(5-morpholin-4-ylpyrazin-2-yl)methanone has a molecular weight of 755.87 g/mol, XLogP of 6.07, 13 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[6-bromo-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-3-(2-trimethylsilylethoxymethyl)-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]-(5-morpholin-4-ylpyrazin-2-yl)methanone is sourced from PubChem (CID 155665232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).