tert-butyl 7-[2-[(2R,6S)-1-methyl-6-(3-methyl-2-pyridinyl)piperidin-2-yl]-3-(2-trimethylsilylethoxymethyl)benzimidazol-4-yl]-4,7-diazaspiro[2.5]octane-4-carboxylate;4-(4,7-diazaspiro[2.5]octan-7-yl)-2-[(2R,6S)-1-methyl-6-(3-methyl-2-pyridinyl)piperidin-2-yl]-1H-benzimidazole

C61H86N12O3Si — CID 158395382

IUPACtert-butyl 7-[2-[(2R,6S)-1-methyl-6-(3-methyl-2-pyridinyl)piperidin-2-yl]-3-(2-trimethylsilylethoxymethyl)benzimidazol-4-yl]-4,7-diazaspiro[2.5]octane-4-carboxylate;4-(4,7-diazaspiro[2.5]octan-7-yl)-2-[(2R,6S)-1-methyl-6-(3-methyl-2-pyridinyl)piperidin-2-yl]-1H-benzimidazole
SMILESCc1cccnc1[C@@H]1CCC[C@H](c2nc3c(N4CCNC5(CC5)C4)cccc3[nH]2)N1C.Cc1cccnc1[C@@H]1CCC[C@H](c2nc3cccc(N4CCN(C(=O)OC(C)(C)C)C5(CC5)C4)c3n2COCC[Si](C)(C)C)N1C
InChIInChI=1S/C36H54N6O3Si.C25H32N6/c1-26-12-11-19-37-31(26)28-14-10-16-30(39(28)5)33-38-27-13-9-15-29(32(27)41(33)25-44-22-23-46(6,7)8)40-20-21-42(36(24-40)17-18-36)34(43)45-35(2,3)4;1-17-6-5-13-26-22(17)19-8-4-10-21(30(19)2)24-28-18-7-3-9-20(23(18)29-24)31-15-14-27-25(16-31)11-12-25/h9,11-13,15,19,28,30H,10,14,16-18,20-25H2,1-8H3;3,5-7,9,13,19,21,27H,4,8,10-12,14-16H2,1-2H3,(H,28,29)/t28-,30+;19-,21+/m00/s1
InChIKeyGXMFMOQSCQUCKC-WUHABBDOSA-N
MW1063.53 g/mol
LogP11.65
Rot. Bonds11

About tert-butyl 7-[2-[(2R,6S)-1-methyl-6-(3-methyl-2-pyridinyl)piperidin-2-yl]-3-(2-trimethylsilylethoxymethyl)benzimidazol-4-yl]-4,7-diazaspiro[2.5]octane-4-carboxylate;4-(4,7-diazaspiro[2.5]octan-7-yl)-2-[(2R,6S)-1-methyl-6-(3-methyl-2-pyridinyl)piperidin-2-yl]-1H-benzimidazole

tert-butyl 7-[2-[(2R,6S)-1-methyl-6-(3-methyl-2-pyridinyl)piperidin-2-yl]-3-(2-trimethylsilylethoxymethyl)benzimidazol-4-yl]-4,7-diazaspiro[2.5]octane-4-carboxylate;4-(4,7-diazaspiro[2.5]octan-7-yl)-2-[(2R,6S)-1-methyl-6-(3-methyl-2-pyridinyl)piperidin-2-yl]-1H-benzimidazole (PubChem CID 158395382) has the molecular formula C61H86N12O3Si and a molecular weight of 1063.53 g/mol. Its IUPAC name is tert-butyl 7-[2-[(2R,6S)-1-methyl-6-(3-methyl-2-pyridinyl)piperidin-2-yl]-3-(2-trimethylsilylethoxymethyl)benzimidazol-4-yl]-4,7-diazaspiro[2.5]octane-4-carboxylate;4-(4,7-diazaspiro[2.5]octan-7-yl)-2-[(2R,6S)-1-methyl-6-(3-methyl-2-pyridinyl)piperidin-2-yl]-1H-benzimidazole.

Molecular Properties

Compound Nametert-butyl 7-[2-[(2R,6S)-1-methyl-6-(3-methyl-2-pyridinyl)piperidin-2-yl]-3-(2-trimethylsilylethoxymethyl)benzimidazol-4-yl]-4,7-diazaspiro[2.5]octane-4-carboxylate;4-(4,7-diazaspiro[2.5]octan-7-yl)-2-[(2R,6S)-1-methyl-6-(3-methyl-2-pyridinyl)piperidin-2-yl]-1H-benzimidazole
PubChem CID158395382
Molecular FormulaC61H86N12O3Si
Molecular Weight1063.53 g/mol
Exact Mass1062.67
IUPAC Nametert-butyl 7-[2-[(2R,6S)-1-methyl-6-(3-methyl-2-pyridinyl)piperidin-2-yl]-3-(2-trimethylsilylethoxymethyl)benzimidazol-4-yl]-4,7-diazaspiro[2.5]octane-4-carboxylate;4-(4,7-diazaspiro[2.5]octan-7-yl)-2-[(2R,6S)-1-methyl-6-(3-methyl-2-pyridinyl)piperidin-2-yl]-1H-benzimidazole
SMILESCc1cccnc1[C@@H]1CCC[C@H](c2nc3c(N4CCNC5(CC5)C4)cccc3[nH]2)N1C.Cc1cccnc1[C@@H]1CCC[C@H](c2nc3cccc(N4CCN(C(=O)OC(C)(C)C)C5(CC5)C4)c3n2COCC[Si](C)(C)C)N1C
InChIInChI=1S/C36H54N6O3Si.C25H32N6/c1-26-12-11-19-37-31(26)28-14-10-16-30(39(28)5)33-38-27-13-9-15-29(32(27)41(33)25-44-22-23-46(6,7)8)40-20-21-42(36(24-40)17-18-36)34(43)45-35(2,3)4;1-17-6-5-13-26-22(17)19-8-4-10-21(30(19)2)24-28-18-7-3-9-20(23(18)29-24)31-15-14-27-25(16-31)11-12-25/h9,11-13,15,19,28,30H,10,14,16-18,20-25H2,1-8H3;3,5-7,9,13,19,21,27H,4,8,10-12,14-16H2,1-2H3,(H,28,29)/t28-,30+;19-,21+/m00/s1
InChIKeyGXMFMOQSCQUCKC-WUHABBDOSA-N
XLogP11.65
TPSA136.04 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001063.53
LogP ≤ 511.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze tert-butyl 7-[2-[(2R,6S)-1-methyl-6-(3-methyl-2-pyridinyl)piperidin-2-yl]-3-(2-trimethylsilylethoxymethyl)benzimidazol-4-yl]-4,7-diazaspiro[2.5]octane-4-carboxylate;4-(4,7-diazaspiro[2.5]octan-7-yl)-2-[(2R,6S)-1-methyl-6-(3-methyl-2-pyridinyl)piperidin-2-yl]-1H-benzimidazole with MolForge

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Related Compounds

tert-butyl 4-[2-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-3H-benzimidazol-4-yl]piperazine-1-carboxylate
CID 45484548
US10894784, Example 28.01
CID 129245241
US10894784, Example 177.01
CID 129245243
US10894784, Example 82.01
CID 129245274
US10894784, Example 153.01
CID 129245278
US10894784, Example 145.01
CID 129245300
US10894784, Example 157.01
CID 129245338
US10894784, Example 154.01
CID 129245376
US10894784, Example 141.01
CID 129245544
US10894784, Example 91.01
CID 129245556
US10894784, Example 62.01.01
CID 129245557
US10894784, Example 90.01
CID 129245585

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[2-[(2R,6S)-1-methyl-6-(3-methyl-2-pyridinyl)piperidin-2-yl]-3-(2-trimethylsilylethoxymethyl)benzimidazol-4-yl]-4,7-diazaspiro[2.5]octane-4-carboxylate;4-(4,7-diazaspiro[2.5]octan-7-yl)-2-[(2R,6S)-1-methyl-6-(3-methyl-2-pyridinyl)piperidin-2-yl]-1H-benzimidazole?
The IUPAC name of tert-butyl 7-[2-[(2R,6S)-1-methyl-6-(3-methyl-2-pyridinyl)piperidin-2-yl]-3-(2-trimethylsilylethoxymethyl)benzimidazol-4-yl]-4,7-diazaspiro[2.5]octane-4-carboxylate;4-(4,7-diazaspiro[2.5]octan-7-yl)-2-[(2R,6S)-1-methyl-6-(3-methyl-2-pyridinyl)piperidin-2-yl]-1H-benzimidazole (CID 158395382) is tert-butyl 7-[2-[(2R,6S)-1-methyl-6-(3-methyl-2-pyridinyl)piperidin-2-yl]-3-(2-trimethylsilylethoxymethyl)benzimidazol-4-yl]-4,7-diazaspiro[2.5]octane-4-carboxylate;4-(4,7-diazaspiro[2.5]octan-7-yl)-2-[(2R,6S)-1-methyl-6-(3-methyl-2-pyridinyl)piperidin-2-yl]-1H-benzimidazole.
What is the SMILES notation for tert-butyl 7-[2-[(2R,6S)-1-methyl-6-(3-methyl-2-pyridinyl)piperidin-2-yl]-3-(2-trimethylsilylethoxymethyl)benzimidazol-4-yl]-4,7-diazaspiro[2.5]octane-4-carboxylate;4-(4,7-diazaspiro[2.5]octan-7-yl)-2-[(2R,6S)-1-methyl-6-(3-methyl-2-pyridinyl)piperidin-2-yl]-1H-benzimidazole?
The canonical SMILES for tert-butyl 7-[2-[(2R,6S)-1-methyl-6-(3-methyl-2-pyridinyl)piperidin-2-yl]-3-(2-trimethylsilylethoxymethyl)benzimidazol-4-yl]-4,7-diazaspiro[2.5]octane-4-carboxylate;4-(4,7-diazaspiro[2.5]octan-7-yl)-2-[(2R,6S)-1-methyl-6-(3-methyl-2-pyridinyl)piperidin-2-yl]-1H-benzimidazole is Cc1cccnc1[C@@H]1CCC[C@H](c2nc3c(N4CCNC5(CC5)C4)cccc3[nH]2)N1C.Cc1cccnc1[C@@H]1CCC[C@H](c2nc3cccc(N4CCN(C(=O)OC(C)(C)C)C5(CC5)C4)c3n2COCC[Si](C)(C)C)N1C.
What is the InChIKey of tert-butyl 7-[2-[(2R,6S)-1-methyl-6-(3-methyl-2-pyridinyl)piperidin-2-yl]-3-(2-trimethylsilylethoxymethyl)benzimidazol-4-yl]-4,7-diazaspiro[2.5]octane-4-carboxylate;4-(4,7-diazaspiro[2.5]octan-7-yl)-2-[(2R,6S)-1-methyl-6-(3-methyl-2-pyridinyl)piperidin-2-yl]-1H-benzimidazole?
The InChIKey is GXMFMOQSCQUCKC-WUHABBDOSA-N. The full InChI is InChI=1S/C36H54N6O3Si.C25H32N6/c1-26-12-11-19-37-31(26)28-14-10-16-30(39(28)5)33-38-27-13-9-15-29(32(27)41(33)25-44-22-23-46(6,7)8)40-20-21-42(36(24-40)17-18-36)34(43)45-35(2,3)4;1-17-6-5-13-26-22(17)19-8-4-10-21(30(19)2)24-28-18-7-3-9-20(23(18)29-24)31-15-14-27-25(16-31)11-12-25/h9,11-13,15,19,28,30H,10,14,16-18,20-25H2,1-8H3;3,5-7,9,13,19,21,27H,4,8,10-12,14-16H2,1-2H3,(H,28,29)/t28-,30+;19-,21+/m00/s1.
What are the key properties of tert-butyl 7-[2-[(2R,6S)-1-methyl-6-(3-methyl-2-pyridinyl)piperidin-2-yl]-3-(2-trimethylsilylethoxymethyl)benzimidazol-4-yl]-4,7-diazaspiro[2.5]octane-4-carboxylate;4-(4,7-diazaspiro[2.5]octan-7-yl)-2-[(2R,6S)-1-methyl-6-(3-methyl-2-pyridinyl)piperidin-2-yl]-1H-benzimidazole?
tert-butyl 7-[2-[(2R,6S)-1-methyl-6-(3-methyl-2-pyridinyl)piperidin-2-yl]-3-(2-trimethylsilylethoxymethyl)benzimidazol-4-yl]-4,7-diazaspiro[2.5]octane-4-carboxylate;4-(4,7-diazaspiro[2.5]octan-7-yl)-2-[(2R,6S)-1-methyl-6-(3-methyl-2-pyridinyl)piperidin-2-yl]-1H-benzimidazole has a molecular weight of 1063.53 g/mol, XLogP of 11.65, 11 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-[2-[(2R,6S)-1-methyl-6-(3-methyl-2-pyridinyl)piperidin-2-yl]-3-(2-trimethylsilylethoxymethyl)benzimidazol-4-yl]-4,7-diazaspiro[2.5]octane-4-carboxylate;4-(4,7-diazaspiro[2.5]octan-7-yl)-2-[(2R,6S)-1-methyl-6-(3-methyl-2-pyridinyl)piperidin-2-yl]-1H-benzimidazole is sourced from PubChem (CID 158395382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).