tert-butyl 3-[5-[[4-cyano-1-(2-trimethylsilylethoxymethyl)imidazole-2-carbonyl]amino]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]-3,9-diazabicyclo[3.3.1]nonane-9-carboxylate

C36H53N7O4Si — CID 172628444

IUPACtert-butyl 3-[5-[[4-cyano-1-(2-trimethylsilylethoxymethyl)imidazole-2-carbonyl]amino]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]-3,9-diazabicyclo[3.3.1]nonane-9-carboxylate
SMILESCC1(C)CC=C(c2nc(N3CC4CCCC(C3)N4C(=O)OC(C)(C)C)ccc2NC(=O)c2nc(C#N)cn2COCC[Si](C)(C)C)CC1
InChIInChI=1S/C36H53N7O4Si/c1-35(2,3)47-34(45)43-27-10-9-11-28(43)23-41(22-27)30-13-12-29(31(40-30)25-14-16-36(4,5)17-15-25)39-33(44)32-38-26(20-37)21-42(32)24-46-18-19-48(6,7)8/h12-14,21,27-28H,9-11,15-19,22-24H2,1-8H3,(H,39,44)
InChIKeyVKACSCIGPBOBAE-UHFFFAOYSA-N
MW675.95 g/mol
LogP7.29
Rot. Bonds9

About tert-butyl 3-[5-[[4-cyano-1-(2-trimethylsilylethoxymethyl)imidazole-2-carbonyl]amino]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]-3,9-diazabicyclo[3.3.1]nonane-9-carboxylate

tert-butyl 3-[5-[[4-cyano-1-(2-trimethylsilylethoxymethyl)imidazole-2-carbonyl]amino]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]-3,9-diazabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 172628444) has the molecular formula C36H53N7O4Si and a molecular weight of 675.95 g/mol. Its IUPAC name is tert-butyl 3-[5-[[4-cyano-1-(2-trimethylsilylethoxymethyl)imidazole-2-carbonyl]amino]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]-3,9-diazabicyclo[3.3.1]nonane-9-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[5-[[4-cyano-1-(2-trimethylsilylethoxymethyl)imidazole-2-carbonyl]amino]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]-3,9-diazabicyclo[3.3.1]nonane-9-carboxylate
PubChem CID172628444
Molecular FormulaC36H53N7O4Si
Molecular Weight675.95 g/mol
Exact Mass675.39
IUPAC Nametert-butyl 3-[5-[[4-cyano-1-(2-trimethylsilylethoxymethyl)imidazole-2-carbonyl]amino]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]-3,9-diazabicyclo[3.3.1]nonane-9-carboxylate
SMILESCC1(C)CC=C(c2nc(N3CC4CCCC(C3)N4C(=O)OC(C)(C)C)ccc2NC(=O)c2nc(C#N)cn2COCC[Si](C)(C)C)CC1
InChIInChI=1S/C36H53N7O4Si/c1-35(2,3)47-34(45)43-27-10-9-11-28(43)23-41(22-27)30-13-12-29(31(40-30)25-14-16-36(4,5)17-15-25)39-33(44)32-38-26(20-37)21-42(32)24-46-18-19-48(6,7)8/h12-14,21,27-28H,9-11,15-19,22-24H2,1-8H3,(H,39,44)
InChIKeyVKACSCIGPBOBAE-UHFFFAOYSA-N
XLogP7.29
TPSA125.61 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.95
LogP ≤ 57.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze tert-butyl 3-[5-[[4-cyano-1-(2-trimethylsilylethoxymethyl)imidazole-2-carbonyl]amino]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]-3,9-diazabicyclo[3.3.1]nonane-9-carboxylate with MolForge

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Related Compounds

tert-butyl N-[4-[2-[[3,4-difluoro-2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]phenyl]carbamoyl]-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-2-pyridinyl]carbamate
CID 70651061
tert-butyl 6-[2-fluoro-6-[[4-(2-methyl-4-pyridinyl)-1-(2-trimethylsilylethoxymethyl)imidazole-2-carbonyl]amino]phenyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-1-carboxylate
CID 89456333
2-tert-butyl-6-[2-fluoro-6-[[4-(2-methyl-4-pyridinyl)-1-(2-trimethylsilylethoxymethyl)imidazole-2-carbonyl]amino]phenyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-1-carboxylic acid
CID 89456334
Tert-butyl 9-[2-fluoro-6-[[4-(2-methyl-4-pyridinyl)-1-(2-trimethylsilylethoxymethyl)imidazole-2-carbonyl]amino]phenyl]-2,9-diazaspiro[5.5]undecane-2-carboxylate
CID 89456419
tert-butyl N-[[1-[2-fluoro-6-[[4-(2-methyl-4-pyridinyl)-1-(2-trimethylsilylethoxymethyl)imidazole-2-carbonyl]amino]phenyl]piperidin-4-yl]methyl]carbamate
CID 89459200
N-[2-(4-butyl-4-ethylpiperidin-1-yl)-3-fluorophenyl]-4-(2-methyl-4-pyridinyl)-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxamide
CID 89469164
tert-butyl N-[[1-[2-fluoro-6-[[4-(2-methyl-4-pyridinyl)-1-(2-trimethylsilylethoxymethyl)imidazole-2-carbonyl]amino]phenyl]piperidin-4-yl]methyl]-N-methylcarbamate
CID 123681196
4-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[2-(fluoromethyl)-2,6,6-trimethyloxan-4-yl]-3-pyridinyl]-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxamide
CID 172628479
4-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[5-(fluoromethyl)-1-methyl-8-oxabicyclo[3.2.1]octa-2,6-dien-3-yl]-3-pyridinyl]-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxamide
CID 172628495
4-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-6-(2-fluoro-8-oxabicyclo[3.2.1]oct-6-en-3-yl)-3-pyridinyl]-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxamide
CID 172628532
5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[5-(fluoromethyl)-1-methyl-8-oxabicyclo[3.2.1]octa-2,6-dien-3-yl]-3-pyridinyl]-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxamide
CID 172628547
N-[6-[1,5-bis(fluoromethyl)-8-oxabicyclo[3.2.1]octa-2,6-dien-3-yl]-2-(4,4-dimethylcyclohexen-1-yl)-3-pyridinyl]-4-cyano-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxamide
CID 172628587

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[5-[[4-cyano-1-(2-trimethylsilylethoxymethyl)imidazole-2-carbonyl]amino]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]-3,9-diazabicyclo[3.3.1]nonane-9-carboxylate?
The IUPAC name of tert-butyl 3-[5-[[4-cyano-1-(2-trimethylsilylethoxymethyl)imidazole-2-carbonyl]amino]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]-3,9-diazabicyclo[3.3.1]nonane-9-carboxylate (CID 172628444) is tert-butyl 3-[5-[[4-cyano-1-(2-trimethylsilylethoxymethyl)imidazole-2-carbonyl]amino]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]-3,9-diazabicyclo[3.3.1]nonane-9-carboxylate.
What is the SMILES notation for tert-butyl 3-[5-[[4-cyano-1-(2-trimethylsilylethoxymethyl)imidazole-2-carbonyl]amino]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]-3,9-diazabicyclo[3.3.1]nonane-9-carboxylate?
The canonical SMILES for tert-butyl 3-[5-[[4-cyano-1-(2-trimethylsilylethoxymethyl)imidazole-2-carbonyl]amino]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]-3,9-diazabicyclo[3.3.1]nonane-9-carboxylate is CC1(C)CC=C(c2nc(N3CC4CCCC(C3)N4C(=O)OC(C)(C)C)ccc2NC(=O)c2nc(C#N)cn2COCC[Si](C)(C)C)CC1.
What is the InChIKey of tert-butyl 3-[5-[[4-cyano-1-(2-trimethylsilylethoxymethyl)imidazole-2-carbonyl]amino]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]-3,9-diazabicyclo[3.3.1]nonane-9-carboxylate?
The InChIKey is VKACSCIGPBOBAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H53N7O4Si/c1-35(2,3)47-34(45)43-27-10-9-11-28(43)23-41(22-27)30-13-12-29(31(40-30)25-14-16-36(4,5)17-15-25)39-33(44)32-38-26(20-37)21-42(32)24-46-18-19-48(6,7)8/h12-14,21,27-28H,9-11,15-19,22-24H2,1-8H3,(H,39,44).
What are the key properties of tert-butyl 3-[5-[[4-cyano-1-(2-trimethylsilylethoxymethyl)imidazole-2-carbonyl]amino]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]-3,9-diazabicyclo[3.3.1]nonane-9-carboxylate?
tert-butyl 3-[5-[[4-cyano-1-(2-trimethylsilylethoxymethyl)imidazole-2-carbonyl]amino]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]-3,9-diazabicyclo[3.3.1]nonane-9-carboxylate has a molecular weight of 675.95 g/mol, XLogP of 7.29, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[5-[[4-cyano-1-(2-trimethylsilylethoxymethyl)imidazole-2-carbonyl]amino]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]-3,9-diazabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 172628444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).