[(1S)-1-methoxy-1-[4-methyl-2-(2-trimethylsilylethoxymethyl)indazol-6-yl]-3-oxopropan-2-yl] 4-(8-fluoro-2-oxo-1H-quinolin-3-yl)piperidine-1-carboxylate

C33H41FN4O6Si — CID 87873263

IUPAC[(1S)-1-methoxy-1-[4-methyl-2-(2-trimethylsilylethoxymethyl)indazol-6-yl]-3-oxopropan-2-yl] 4-(8-fluoro-2-oxo-1H-quinolin-3-yl)piperidine-1-carboxylate
SMILESCO[C@@H](c1cc(C)c2cn(COCC[Si](C)(C)C)nc2c1)C(C=O)OC(=O)N1CCC(c2cc3cccc(F)c3[nH]c2=O)CC1
InChIInChI=1S/C33H41FN4O6Si/c1-21-15-24(17-28-26(21)18-38(36-28)20-43-13-14-45(3,4)5)31(42-2)29(19-39)44-33(41)37-11-9-22(10-12-37)25-16-23-7-6-8-27(34)30(23)35-32(25)40/h6-8,15-19,22,29,31H,9-14,20H2,1-5H3,(H,35,40)/t29?,31-/m0/s1
InChIKeyZBDRYILCEHRKHW-RDFOUATCSA-N
MW636.80 g/mol
LogP5.91
Rot. Bonds11

About [(1S)-1-methoxy-1-[4-methyl-2-(2-trimethylsilylethoxymethyl)indazol-6-yl]-3-oxopropan-2-yl] 4-(8-fluoro-2-oxo-1H-quinolin-3-yl)piperidine-1-carboxylate

[(1S)-1-methoxy-1-[4-methyl-2-(2-trimethylsilylethoxymethyl)indazol-6-yl]-3-oxopropan-2-yl] 4-(8-fluoro-2-oxo-1H-quinolin-3-yl)piperidine-1-carboxylate (PubChem CID 87873263) has the molecular formula C33H41FN4O6Si and a molecular weight of 636.80 g/mol. Its IUPAC name is [(1S)-1-methoxy-1-[4-methyl-2-(2-trimethylsilylethoxymethyl)indazol-6-yl]-3-oxopropan-2-yl] 4-(8-fluoro-2-oxo-1H-quinolin-3-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Name[(1S)-1-methoxy-1-[4-methyl-2-(2-trimethylsilylethoxymethyl)indazol-6-yl]-3-oxopropan-2-yl] 4-(8-fluoro-2-oxo-1H-quinolin-3-yl)piperidine-1-carboxylate
PubChem CID87873263
Molecular FormulaC33H41FN4O6Si
Molecular Weight636.80 g/mol
Exact Mass636.28
IUPAC Name[(1S)-1-methoxy-1-[4-methyl-2-(2-trimethylsilylethoxymethyl)indazol-6-yl]-3-oxopropan-2-yl] 4-(8-fluoro-2-oxo-1H-quinolin-3-yl)piperidine-1-carboxylate
SMILESCO[C@@H](c1cc(C)c2cn(COCC[Si](C)(C)C)nc2c1)C(C=O)OC(=O)N1CCC(c2cc3cccc(F)c3[nH]c2=O)CC1
InChIInChI=1S/C33H41FN4O6Si/c1-21-15-24(17-28-26(21)18-38(36-28)20-43-13-14-45(3,4)5)31(42-2)29(19-39)44-33(41)37-11-9-22(10-12-37)25-16-23-7-6-8-27(34)30(23)35-32(25)40/h6-8,15-19,22,29,31H,9-14,20H2,1-5H3,(H,35,40)/t29?,31-/m0/s1
InChIKeyZBDRYILCEHRKHW-RDFOUATCSA-N
XLogP5.91
TPSA115.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.80
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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 [(1S)-1-methoxy-1-[4-methyl-2-(2-trimethylsilylethoxymethyl)indazol-6-yl]-3-oxopropan-2-yl] 4-(8-fluoro-2-oxo-1H-quinolin-3-yl)piperidine-1-carboxylate?
The IUPAC name of [(1S)-1-methoxy-1-[4-methyl-2-(2-trimethylsilylethoxymethyl)indazol-6-yl]-3-oxopropan-2-yl] 4-(8-fluoro-2-oxo-1H-quinolin-3-yl)piperidine-1-carboxylate (CID 87873263) is [(1S)-1-methoxy-1-[4-methyl-2-(2-trimethylsilylethoxymethyl)indazol-6-yl]-3-oxopropan-2-yl] 4-(8-fluoro-2-oxo-1H-quinolin-3-yl)piperidine-1-carboxylate.
What is the SMILES notation for [(1S)-1-methoxy-1-[4-methyl-2-(2-trimethylsilylethoxymethyl)indazol-6-yl]-3-oxopropan-2-yl] 4-(8-fluoro-2-oxo-1H-quinolin-3-yl)piperidine-1-carboxylate?
The canonical SMILES for [(1S)-1-methoxy-1-[4-methyl-2-(2-trimethylsilylethoxymethyl)indazol-6-yl]-3-oxopropan-2-yl] 4-(8-fluoro-2-oxo-1H-quinolin-3-yl)piperidine-1-carboxylate is CO[C@@H](c1cc(C)c2cn(COCC[Si](C)(C)C)nc2c1)C(C=O)OC(=O)N1CCC(c2cc3cccc(F)c3[nH]c2=O)CC1.
What is the InChIKey of [(1S)-1-methoxy-1-[4-methyl-2-(2-trimethylsilylethoxymethyl)indazol-6-yl]-3-oxopropan-2-yl] 4-(8-fluoro-2-oxo-1H-quinolin-3-yl)piperidine-1-carboxylate?
The InChIKey is ZBDRYILCEHRKHW-RDFOUATCSA-N. The full InChI is InChI=1S/C33H41FN4O6Si/c1-21-15-24(17-28-26(21)18-38(36-28)20-43-13-14-45(3,4)5)31(42-2)29(19-39)44-33(41)37-11-9-22(10-12-37)25-16-23-7-6-8-27(34)30(23)35-32(25)40/h6-8,15-19,22,29,31H,9-14,20H2,1-5H3,(H,35,40)/t29?,31-/m0/s1.
What are the key properties of [(1S)-1-methoxy-1-[4-methyl-2-(2-trimethylsilylethoxymethyl)indazol-6-yl]-3-oxopropan-2-yl] 4-(8-fluoro-2-oxo-1H-quinolin-3-yl)piperidine-1-carboxylate?
[(1S)-1-methoxy-1-[4-methyl-2-(2-trimethylsilylethoxymethyl)indazol-6-yl]-3-oxopropan-2-yl] 4-(8-fluoro-2-oxo-1H-quinolin-3-yl)piperidine-1-carboxylate has a molecular weight of 636.80 g/mol, XLogP of 5.91, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-methoxy-1-[4-methyl-2-(2-trimethylsilylethoxymethyl)indazol-6-yl]-3-oxopropan-2-yl] 4-(8-fluoro-2-oxo-1H-quinolin-3-yl)piperidine-1-carboxylate is sourced from PubChem (CID 87873263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).