7-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione

C33H45BrN8O4Si2 — CID 66739269

IUPAC7-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione
SMILESC[Si](C)(C)CCOCN(COCC[Si](C)(C)C)c1c(Br)c(N2CCN3C(=O)NC(=O)C3C2)nc2c(-c3cnc4ccccc4c3)cnn12
InChIInChI=1S/C33H45BrN8O4Si2/c1-47(2,3)15-13-45-21-40(22-46-14-16-48(4,5)6)32-28(34)30(39-11-12-41-27(20-39)31(43)38-33(41)44)37-29-25(19-36-42(29)32)24-17-23-9-7-8-10-26(23)35-18-24/h7-10,17-19,27H,11-16,20-22H2,1-6H3,(H,38,43,44)
InChIKeyCCXOZYNOIRNZJC-UHFFFAOYSA-N
MW753.85 g/mol
LogP5.88
Rot. Bonds13

About 7-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione

7-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione (PubChem CID 66739269) has the molecular formula C33H45BrN8O4Si2 and a molecular weight of 753.85 g/mol. Its IUPAC name is 7-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione.

Molecular Properties

Compound Name7-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione
PubChem CID66739269
Molecular FormulaC33H45BrN8O4Si2
Molecular Weight753.85 g/mol
Exact Mass752.23
IUPAC Name7-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione
SMILESC[Si](C)(C)CCOCN(COCC[Si](C)(C)C)c1c(Br)c(N2CCN3C(=O)NC(=O)C3C2)nc2c(-c3cnc4ccccc4c3)cnn12
InChIInChI=1S/C33H45BrN8O4Si2/c1-47(2,3)15-13-45-21-40(22-46-14-16-48(4,5)6)32-28(34)30(39-11-12-41-27(20-39)31(43)38-33(41)44)37-29-25(19-36-42(29)32)24-17-23-9-7-8-10-26(23)35-18-24/h7-10,17-19,27H,11-16,20-22H2,1-6H3,(H,38,43,44)
InChIKeyCCXOZYNOIRNZJC-UHFFFAOYSA-N
XLogP5.88
TPSA117.43 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500753.85
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione?
The IUPAC name of 7-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione (CID 66739269) is 7-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione.
What is the SMILES notation for 7-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione?
The canonical SMILES for 7-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione is C[Si](C)(C)CCOCN(COCC[Si](C)(C)C)c1c(Br)c(N2CCN3C(=O)NC(=O)C3C2)nc2c(-c3cnc4ccccc4c3)cnn12.
What is the InChIKey of 7-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione?
The InChIKey is CCXOZYNOIRNZJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H45BrN8O4Si2/c1-47(2,3)15-13-45-21-40(22-46-14-16-48(4,5)6)32-28(34)30(39-11-12-41-27(20-39)31(43)38-33(41)44)37-29-25(19-36-42(29)32)24-17-23-9-7-8-10-26(23)35-18-24/h7-10,17-19,27H,11-16,20-22H2,1-6H3,(H,38,43,44).
What are the key properties of 7-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione?
7-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione has a molecular weight of 753.85 g/mol, XLogP of 5.88, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione is sourced from PubChem (CID 66739269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).