tert-butyl (2R)-4-(6-amino-4-methoxy-3-pyridinyl)-2-[(1R)-1-hydroxyethyl]piperazine-1-carboxylate;tert-butyl (2R)-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[6-(2,5-dimethylpyrrol-1-yl)-4-methoxy-3-pyridinyl]piperazine-1-carboxylate

C46H76N8O8Si — CID 162093828

IUPACtert-butyl (2R)-4-(6-amino-4-methoxy-3-pyridinyl)-2-[(1R)-1-hydroxyethyl]piperazine-1-carboxylate;tert-butyl (2R)-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[6-(2,5-dimethylpyrrol-1-yl)-4-methoxy-3-pyridinyl]piperazine-1-carboxylate
SMILESCOc1cc(-n2c(C)ccc2C)ncc1N1CCN(C(=O)OC(C)(C)C)[C@@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)C1.COc1cc(N)ncc1N1CCN(C(=O)OC(C)(C)C)[C@@H]([C@@H](C)O)C1
InChIInChI=1S/C29H48N4O4Si.C17H28N4O4/c1-20-13-14-21(2)33(20)26-17-25(35-10)23(18-30-26)31-15-16-32(27(34)36-28(4,5)6)24(19-31)22(3)37-38(11,12)29(7,8)9;1-11(22)13-10-20(12-9-19-15(18)8-14(12)24-5)6-7-21(13)16(23)25-17(2,3)4/h13-14,17-18,22,24H,15-16,19H2,1-12H3;8-9,11,13,22H,6-7,10H2,1-5H3,(H2,18,19)/t22-,24-;11-,13-/m11/s1
InChIKeyZDYYAXCIMPNZIY-AZFWRVQDSA-N
MW897.25 g/mol
LogP7.81
Rot. Bonds9

About tert-butyl (2R)-4-(6-amino-4-methoxy-3-pyridinyl)-2-[(1R)-1-hydroxyethyl]piperazine-1-carboxylate;tert-butyl (2R)-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[6-(2,5-dimethylpyrrol-1-yl)-4-methoxy-3-pyridinyl]piperazine-1-carboxylate

tert-butyl (2R)-4-(6-amino-4-methoxy-3-pyridinyl)-2-[(1R)-1-hydroxyethyl]piperazine-1-carboxylate;tert-butyl (2R)-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[6-(2,5-dimethylpyrrol-1-yl)-4-methoxy-3-pyridinyl]piperazine-1-carboxylate (PubChem CID 162093828) has the molecular formula C46H76N8O8Si and a molecular weight of 897.25 g/mol. Its IUPAC name is tert-butyl (2R)-4-(6-amino-4-methoxy-3-pyridinyl)-2-[(1R)-1-hydroxyethyl]piperazine-1-carboxylate;tert-butyl (2R)-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[6-(2,5-dimethylpyrrol-1-yl)-4-methoxy-3-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-4-(6-amino-4-methoxy-3-pyridinyl)-2-[(1R)-1-hydroxyethyl]piperazine-1-carboxylate;tert-butyl (2R)-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[6-(2,5-dimethylpyrrol-1-yl)-4-methoxy-3-pyridinyl]piperazine-1-carboxylate
PubChem CID162093828
Molecular FormulaC46H76N8O8Si
Molecular Weight897.25 g/mol
Exact Mass896.56
IUPAC Nametert-butyl (2R)-4-(6-amino-4-methoxy-3-pyridinyl)-2-[(1R)-1-hydroxyethyl]piperazine-1-carboxylate;tert-butyl (2R)-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[6-(2,5-dimethylpyrrol-1-yl)-4-methoxy-3-pyridinyl]piperazine-1-carboxylate
SMILESCOc1cc(-n2c(C)ccc2C)ncc1N1CCN(C(=O)OC(C)(C)C)[C@@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)C1.COc1cc(N)ncc1N1CCN(C(=O)OC(C)(C)C)[C@@H]([C@@H](C)O)C1
InChIInChI=1S/C29H48N4O4Si.C17H28N4O4/c1-20-13-14-21(2)33(20)26-17-25(35-10)23(18-30-26)31-15-16-32(27(34)36-28(4,5)6)24(19-31)22(3)37-38(11,12)29(7,8)9;1-11(22)13-10-20(12-9-19-15(18)8-14(12)24-5)6-7-21(13)16(23)25-17(2,3)4/h13-14,17-18,22,24H,15-16,19H2,1-12H3;8-9,11,13,22H,6-7,10H2,1-5H3,(H2,18,19)/t22-,24-;11-,13-/m11/s1
InChIKeyZDYYAXCIMPNZIY-AZFWRVQDSA-N
XLogP7.81
TPSA170.21 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500897.25
LogP ≤ 57.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze tert-butyl (2R)-4-(6-amino-4-methoxy-3-pyridinyl)-2-[(1R)-1-hydroxyethyl]piperazine-1-carboxylate;tert-butyl (2R)-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[6-(2,5-dimethylpyrrol-1-yl)-4-methoxy-3-pyridinyl]piperazine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

5-bromo-2-(2,5-dimethylpyrrol-1-yl)-4-methoxypyridine;tert-butyl (2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[6-(2,5-dimethylpyrrol-1-yl)-4-methoxy-3-pyridinyl]piperazine-1-carboxylate;tert-butyl (2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]piperazine-1-carboxylate;methane
CID 160713581
tert-butyl 7-(6-amino-4-methoxy-3-pyridinyl)-4,7-diazaspiro[2.5]octane-4-carboxylate
CID 138674727
tert-butyl (2R)-4-[6-[[(2R)-4-(6-amino-4-methoxy-3-pyridinyl)piperazin-2-yl]methoxyamino]-4-methoxy-3-pyridinyl]-2-(hydroxymethyl)piperazine-1-carboxylate
CID 138705042
tert-butyl (2S)-4-(6-bromo-1,2,4-triazin-3-yl)-2-propan-2-ylpiperazine-1-carboxylate
CID 155722577
tert-butyl (2S)-4-(5-fluoro-2-pyridinyl)-2-methylpiperazine-1-carboxylate
CID 134500389
tert-butyl 1-[6-(2,5-dimethylpyrrol-1-yl)-4-methoxy-3-pyridinyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 175902134
tert-butyl 4-(4-aminopyrimidin-2-yl)-2-(difluoromethyl)piperazine-1-carboxylate
CID 167335065
3-amino-5-methoxy-4-[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid
CID 166625011
[(2R)-4-(6-amino-4-methoxy-3-pyridinyl)piperazin-2-yl]methanol
CID 138674922
tert-butyl 4-(4-aminophenyl)-2-(difluoromethyl)piperazine-1-carboxylate
CID 145440850
tert-butyl 2-(6-amino-4-methyl-3-pyridinyl)pyrrolidine-1-carboxylate
CID 102542790
1-O-tert-butyl 2-O-methyl (2S)-4-(4-amino-3-methoxyphenyl)piperazine-1,2-dicarboxylate
CID 67516677

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-4-(6-amino-4-methoxy-3-pyridinyl)-2-[(1R)-1-hydroxyethyl]piperazine-1-carboxylate;tert-butyl (2R)-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[6-(2,5-dimethylpyrrol-1-yl)-4-methoxy-3-pyridinyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-4-(6-amino-4-methoxy-3-pyridinyl)-2-[(1R)-1-hydroxyethyl]piperazine-1-carboxylate;tert-butyl (2R)-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[6-(2,5-dimethylpyrrol-1-yl)-4-methoxy-3-pyridinyl]piperazine-1-carboxylate (CID 162093828) is tert-butyl (2R)-4-(6-amino-4-methoxy-3-pyridinyl)-2-[(1R)-1-hydroxyethyl]piperazine-1-carboxylate;tert-butyl (2R)-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[6-(2,5-dimethylpyrrol-1-yl)-4-methoxy-3-pyridinyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-4-(6-amino-4-methoxy-3-pyridinyl)-2-[(1R)-1-hydroxyethyl]piperazine-1-carboxylate;tert-butyl (2R)-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[6-(2,5-dimethylpyrrol-1-yl)-4-methoxy-3-pyridinyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-4-(6-amino-4-methoxy-3-pyridinyl)-2-[(1R)-1-hydroxyethyl]piperazine-1-carboxylate;tert-butyl (2R)-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[6-(2,5-dimethylpyrrol-1-yl)-4-methoxy-3-pyridinyl]piperazine-1-carboxylate is COc1cc(-n2c(C)ccc2C)ncc1N1CCN(C(=O)OC(C)(C)C)[C@@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)C1.COc1cc(N)ncc1N1CCN(C(=O)OC(C)(C)C)[C@@H]([C@@H](C)O)C1.
What is the InChIKey of tert-butyl (2R)-4-(6-amino-4-methoxy-3-pyridinyl)-2-[(1R)-1-hydroxyethyl]piperazine-1-carboxylate;tert-butyl (2R)-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[6-(2,5-dimethylpyrrol-1-yl)-4-methoxy-3-pyridinyl]piperazine-1-carboxylate?
The InChIKey is ZDYYAXCIMPNZIY-AZFWRVQDSA-N. The full InChI is InChI=1S/C29H48N4O4Si.C17H28N4O4/c1-20-13-14-21(2)33(20)26-17-25(35-10)23(18-30-26)31-15-16-32(27(34)36-28(4,5)6)24(19-31)22(3)37-38(11,12)29(7,8)9;1-11(22)13-10-20(12-9-19-15(18)8-14(12)24-5)6-7-21(13)16(23)25-17(2,3)4/h13-14,17-18,22,24H,15-16,19H2,1-12H3;8-9,11,13,22H,6-7,10H2,1-5H3,(H2,18,19)/t22-,24-;11-,13-/m11/s1.
What are the key properties of tert-butyl (2R)-4-(6-amino-4-methoxy-3-pyridinyl)-2-[(1R)-1-hydroxyethyl]piperazine-1-carboxylate;tert-butyl (2R)-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[6-(2,5-dimethylpyrrol-1-yl)-4-methoxy-3-pyridinyl]piperazine-1-carboxylate?
tert-butyl (2R)-4-(6-amino-4-methoxy-3-pyridinyl)-2-[(1R)-1-hydroxyethyl]piperazine-1-carboxylate;tert-butyl (2R)-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[6-(2,5-dimethylpyrrol-1-yl)-4-methoxy-3-pyridinyl]piperazine-1-carboxylate has a molecular weight of 897.25 g/mol, XLogP of 7.81, 9 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-4-(6-amino-4-methoxy-3-pyridinyl)-2-[(1R)-1-hydroxyethyl]piperazine-1-carboxylate;tert-butyl (2R)-2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[6-(2,5-dimethylpyrrol-1-yl)-4-methoxy-3-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 162093828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).