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

C57H97BrN8O8Si2 — CID 160713581

IUPAC5-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
SMILESC.CC(C)(C)OC(=O)N1CCNC[C@H]1CO[Si](C)(C)C(C)(C)C.COc1cc(-n2c(C)ccc2C)ncc1Br.COc1cc(-n2c(C)ccc2C)ncc1N1CCN(C(=O)OC(C)(C)C)[C@H](CO[Si](C)(C)C(C)(C)C)C1
InChIInChI=1S/C28H46N4O4Si.C16H34N2O3Si.C12H13BrN2O.CH4/c1-20-12-13-21(2)32(20)25-16-24(34-9)23(17-29-25)30-14-15-31(26(33)36-27(3,4)5)22(18-30)19-35-37(10,11)28(6,7)8;1-15(2,3)21-14(19)18-10-9-17-11-13(18)12-20-22(7,8)16(4,5)6;1-8-4-5-9(2)15(8)12-6-11(16-3)10(13)7-14-12;/h12-13,16-17,22H,14-15,18-19H2,1-11H3;13,17H,9-12H2,1-8H3;4-7H,1-3H3;1H4/t22-;13-;;/m00../s1
InChIKeyRSEGIIKXIKXCCH-OZWXFCJISA-N
MW1158.53 g/mol
LogP13.06
Rot. Bonds11

About 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

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 (PubChem CID 160713581) has the molecular formula C57H97BrN8O8Si2 and a molecular weight of 1158.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-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
PubChem CID160713581
Molecular FormulaC57H97BrN8O8Si2
Molecular Weight1158.53 g/mol
Exact Mass1156.62
IUPAC Name5-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
SMILESC.CC(C)(C)OC(=O)N1CCNC[C@H]1CO[Si](C)(C)C(C)(C)C.COc1cc(-n2c(C)ccc2C)ncc1Br.COc1cc(-n2c(C)ccc2C)ncc1N1CCN(C(=O)OC(C)(C)C)[C@H](CO[Si](C)(C)C(C)(C)C)C1
InChIInChI=1S/C28H46N4O4Si.C16H34N2O3Si.C12H13BrN2O.CH4/c1-20-12-13-21(2)32(20)25-16-24(34-9)23(17-29-25)30-14-15-31(26(33)36-27(3,4)5)22(18-30)19-35-37(10,11)28(6,7)8;1-15(2,3)21-14(19)18-10-9-17-11-13(18)12-20-22(7,8)16(4,5)6;1-8-4-5-9(2)15(8)12-6-11(16-3)10(13)7-14-12;/h12-13,16-17,22H,14-15,18-19H2,1-11H3;13,17H,9-12H2,1-8H3;4-7H,1-3H3;1H4/t22-;13-;;/m00../s1
InChIKeyRSEGIIKXIKXCCH-OZWXFCJISA-N
XLogP13.06
TPSA146.91 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001158.53
LogP ≤ 513.06
H-Bond Donors ≤ 51
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 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 with MolForge

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Related Compounds

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
tert-butyl (2S)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]piperazine-1-carboxylate
CID 67773623
tert-butyl 4-(3-bromo-4-methoxyphenyl)-2-(hydroxymethyl)piperazine-1-carboxylate
CID 171062856
tert-butyl (2R)-2-[[3-[tert-butyl(dimethyl)silyl]oxy-4-chlorophenyl]methyl]piperazine-1-carboxylate
CID 69422296
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)-2-ethyl-4-(6-methoxycarbonyl-3-pyridinyl)piperazine-1-carboxylate;tert-butyl (2S)-2-ethylpiperazine-1-carboxylate;methane;methyl 5-bromopyridine-2-carboxylate;hydrochloride
CID 158145270
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 (2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylidenepiperidine-1-carboxylate
CID 66733909
tert-butyl 4-(5-bromo-4-methoxy-2-pyridinyl)-3-methylpiperazine-1-carboxylate
CID 118555132
tert-butyl (2S)-4-(3,5-dimethyl-2-pyridinyl)-2-(methoxymethyl)piperazine-1-carboxylate
CID 134494661
tert-butyl (2S)-2-[[3-(trifluoromethyl)phenoxy]methyl]piperazine-1-carboxylate
CID 177207047
tert-butyl (2R)-2-(hydroxymethyl)piperazine-1-carboxylate;hydrochloride
CID 45072229

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C.CC(C)(C)OC(=O)N1CCNC[C@H]1CO[Si](C)(C)C(C)(C)C.COc1cc(-n2c(C)ccc2C)ncc1Br.COc1cc(-n2c(C)ccc2C)ncc1N1CCN(C(=O)OC(C)(C)C)[C@H](CO[Si](C)(C)C(C)(C)C)C1.
What is the InChIKey of 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?
The InChIKey is RSEGIIKXIKXCCH-OZWXFCJISA-N. The full InChI is InChI=1S/C28H46N4O4Si.C16H34N2O3Si.C12H13BrN2O.CH4/c1-20-12-13-21(2)32(20)25-16-24(34-9)23(17-29-25)30-14-15-31(26(33)36-27(3,4)5)22(18-30)19-35-37(10,11)28(6,7)8;1-15(2,3)21-14(19)18-10-9-17-11-13(18)12-20-22(7,8)16(4,5)6;1-8-4-5-9(2)15(8)12-6-11(16-3)10(13)7-14-12;/h12-13,16-17,22H,14-15,18-19H2,1-11H3;13,17H,9-12H2,1-8H3;4-7H,1-3H3;1H4/t22-;13-;;/m00../s1.
What are the key properties of 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?
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 has a molecular weight of 1158.53 g/mol, XLogP of 13.06, 11 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 160713581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).