N-[4-[(1R,5S)-1,5-bis(methoxymethyl)-8-oxabicyclo[3.2.1]octan-3-yl]-2-(4,4-dimethylcyclohexen-1-yl)cyclohexa-1,5-dien-1-yl]-4-cyano-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxamide

C36H54N4O5Si — CID 71019398

IUPACN-[4-[(1R,5S)-1,5-bis(methoxymethyl)-8-oxabicyclo[3.2.1]octan-3-yl]-2-(4,4-dimethylcyclohexen-1-yl)cyclohexa-1,5-dien-1-yl]-4-cyano-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxamide
SMILESCOC[C@@]12CC[C@@](COC)(CC(C3C=CC(NC(=O)c4nc(C#N)cn4COCC[Si](C)(C)C)=C(C4=CCC(C)(C)CC4)C3)C1)O2
InChIInChI=1S/C36H54N4O5Si/c1-34(2)12-10-26(11-13-34)30-18-27(28-19-35(23-42-3)14-15-36(20-28,45-35)24-43-4)8-9-31(30)39-33(41)32-38-29(21-37)22-40(32)25-44-16-17-46(5,6)7/h8-10,22,27-28H,11-20,23-25H2,1-7H3,(H,39,41)/t27?,28?,35-,36+
InChIKeyCZVLHPPWSDFKRD-YYFXARAJSA-N
MW650.94 g/mol
LogP6.75
Rot. Bonds13

About N-[4-[(1R,5S)-1,5-bis(methoxymethyl)-8-oxabicyclo[3.2.1]octan-3-yl]-2-(4,4-dimethylcyclohexen-1-yl)cyclohexa-1,5-dien-1-yl]-4-cyano-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxamide

N-[4-[(1R,5S)-1,5-bis(methoxymethyl)-8-oxabicyclo[3.2.1]octan-3-yl]-2-(4,4-dimethylcyclohexen-1-yl)cyclohexa-1,5-dien-1-yl]-4-cyano-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxamide (PubChem CID 71019398) has the molecular formula C36H54N4O5Si and a molecular weight of 650.94 g/mol. Its IUPAC name is N-[4-[(1R,5S)-1,5-bis(methoxymethyl)-8-oxabicyclo[3.2.1]octan-3-yl]-2-(4,4-dimethylcyclohexen-1-yl)cyclohexa-1,5-dien-1-yl]-4-cyano-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxamide.

Molecular Properties

Compound NameN-[4-[(1R,5S)-1,5-bis(methoxymethyl)-8-oxabicyclo[3.2.1]octan-3-yl]-2-(4,4-dimethylcyclohexen-1-yl)cyclohexa-1,5-dien-1-yl]-4-cyano-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxamide
PubChem CID71019398
Molecular FormulaC36H54N4O5Si
Molecular Weight650.94 g/mol
Exact Mass650.39
IUPAC NameN-[4-[(1R,5S)-1,5-bis(methoxymethyl)-8-oxabicyclo[3.2.1]octan-3-yl]-2-(4,4-dimethylcyclohexen-1-yl)cyclohexa-1,5-dien-1-yl]-4-cyano-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxamide
SMILESCOC[C@@]12CC[C@@](COC)(CC(C3C=CC(NC(=O)c4nc(C#N)cn4COCC[Si](C)(C)C)=C(C4=CCC(C)(C)CC4)C3)C1)O2
InChIInChI=1S/C36H54N4O5Si/c1-34(2)12-10-26(11-13-34)30-18-27(28-19-35(23-42-3)14-15-36(20-28,45-35)24-43-4)8-9-31(30)39-33(41)32-38-29(21-37)22-40(32)25-44-16-17-46(5,6)7/h8-10,22,27-28H,11-20,23-25H2,1-7H3,(H,39,41)/t27?,28?,35-,36+
InChIKeyCZVLHPPWSDFKRD-YYFXARAJSA-N
XLogP6.75
TPSA107.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.94
LogP ≤ 56.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[4-[(1R,5S)-1,5-bis(methoxymethyl)-8-oxabicyclo[3.2.1]octan-3-yl]-2-(4,4-dimethylcyclohexen-1-yl)cyclohexa-1,5-dien-1-yl]-4-cyano-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 4-[4-[[4-cyano-1-(2-trimethylsilylethoxymethyl)imidazole-2-carbonyl]amino]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]oxane-4-carboxylate
CID 58994985
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
methyl 2-[4-[[4-cyano-1-(2-trimethylsilylethoxymethyl)imidazole-2-carbonyl]amino]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]oxane-4-carboxylate
CID 154390346
butyl 4-[5-[[4-cyano-1-(2-trimethylsilylethoxymethyl)imidazole-2-carbonyl]amino]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]-2,6,6-trimethyloxane-2-carboxylate
CID 90456921
4-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2H-tetrazol-5-ylmethyl)phenyl]-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxamide
CID 58754822
4-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[1-(fluoromethyl)-5-methyl-8-oxabicyclo[3.2.1]octa-2,6-dien-3-yl]-3-pyridinyl]-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxamide
CID 172628645
4-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[5-(hydroxymethyl)-1-methyl-8-oxabicyclo[3.2.1]octa-2,6-dien-3-yl]-3-pyridinyl]-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxamide
CID 172628499
2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2,6-dioxopiperidin-4-yl)phenyl]acetyl]-1-(2-trimethylsilylethoxymethyl)imidazole-4-carbonitrile
CID 58387020
[3-[4-[[4-cyano-1-(2-trimethylsilylethoxymethyl)imidazole-2-carbonyl]amino]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-(trifluoromethylsulfonyloxymethyl)-8-oxabicyclo[3.2.1]octa-3,6-dien-1-yl]methyl trifluoromethanesulfonate
CID 172628544
2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(1,3-dimethyl-2-oxo-1,3-diazinan-5-yl)phenyl]acetyl]-1-(2-trimethylsilylethoxymethyl)imidazole-4-carbonitrile
CID 58386978
tert-butyl 4-[5-[2-[4-cyano-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-oxoethyl]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]piperidine-1-carboxylate
CID 148750864
4-cyano-N-[2-(cyclohexen-1-yl)-3-pyridinyl]-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxamide
CID 58754861

Frequently Asked Questions

What is the IUPAC name of N-[4-[(1R,5S)-1,5-bis(methoxymethyl)-8-oxabicyclo[3.2.1]octan-3-yl]-2-(4,4-dimethylcyclohexen-1-yl)cyclohexa-1,5-dien-1-yl]-4-cyano-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxamide?
The IUPAC name of N-[4-[(1R,5S)-1,5-bis(methoxymethyl)-8-oxabicyclo[3.2.1]octan-3-yl]-2-(4,4-dimethylcyclohexen-1-yl)cyclohexa-1,5-dien-1-yl]-4-cyano-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxamide (CID 71019398) is N-[4-[(1R,5S)-1,5-bis(methoxymethyl)-8-oxabicyclo[3.2.1]octan-3-yl]-2-(4,4-dimethylcyclohexen-1-yl)cyclohexa-1,5-dien-1-yl]-4-cyano-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxamide.
What is the SMILES notation for N-[4-[(1R,5S)-1,5-bis(methoxymethyl)-8-oxabicyclo[3.2.1]octan-3-yl]-2-(4,4-dimethylcyclohexen-1-yl)cyclohexa-1,5-dien-1-yl]-4-cyano-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxamide?
The canonical SMILES for N-[4-[(1R,5S)-1,5-bis(methoxymethyl)-8-oxabicyclo[3.2.1]octan-3-yl]-2-(4,4-dimethylcyclohexen-1-yl)cyclohexa-1,5-dien-1-yl]-4-cyano-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxamide is COC[C@@]12CC[C@@](COC)(CC(C3C=CC(NC(=O)c4nc(C#N)cn4COCC[Si](C)(C)C)=C(C4=CCC(C)(C)CC4)C3)C1)O2.
What is the InChIKey of N-[4-[(1R,5S)-1,5-bis(methoxymethyl)-8-oxabicyclo[3.2.1]octan-3-yl]-2-(4,4-dimethylcyclohexen-1-yl)cyclohexa-1,5-dien-1-yl]-4-cyano-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxamide?
The InChIKey is CZVLHPPWSDFKRD-YYFXARAJSA-N. The full InChI is InChI=1S/C36H54N4O5Si/c1-34(2)12-10-26(11-13-34)30-18-27(28-19-35(23-42-3)14-15-36(20-28,45-35)24-43-4)8-9-31(30)39-33(41)32-38-29(21-37)22-40(32)25-44-16-17-46(5,6)7/h8-10,22,27-28H,11-20,23-25H2,1-7H3,(H,39,41)/t27?,28?,35-,36+.
What are the key properties of N-[4-[(1R,5S)-1,5-bis(methoxymethyl)-8-oxabicyclo[3.2.1]octan-3-yl]-2-(4,4-dimethylcyclohexen-1-yl)cyclohexa-1,5-dien-1-yl]-4-cyano-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxamide?
N-[4-[(1R,5S)-1,5-bis(methoxymethyl)-8-oxabicyclo[3.2.1]octan-3-yl]-2-(4,4-dimethylcyclohexen-1-yl)cyclohexa-1,5-dien-1-yl]-4-cyano-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxamide has a molecular weight of 650.94 g/mol, XLogP of 6.75, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(1R,5S)-1,5-bis(methoxymethyl)-8-oxabicyclo[3.2.1]octan-3-yl]-2-(4,4-dimethylcyclohexen-1-yl)cyclohexa-1,5-dien-1-yl]-4-cyano-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxamide is sourced from PubChem (CID 71019398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).