2-[2-[6-[2-(hydroxymethyl)-2,6,6-trimethyloxan-4-yl]-2-(2,3,6,6-tetradeuterio-4,4-dimethylcyclohexen-1-yl)-3-pyridinyl]acetyl]-1H-imidazole-5-carbonitrile;2-[2-[6-[2-(hydroxymethyl)-2,6,6-trimethyloxan-4-yl]-2-(2,5,6,6-tetradeuterio-4,4-dimethylcyclohexen-1-yl)-3-pyridinyl]acetyl]-1H-imidazole-5-carbonitrile

C56H72N8O6 — CID 162193932

IUPAC2-[2-[6-[2-(hydroxymethyl)-2,6,6-trimethyloxan-4-yl]-2-(2,3,6,6-tetradeuterio-4,4-dimethylcyclohexen-1-yl)-3-pyridinyl]acetyl]-1H-imidazole-5-carbonitrile;2-[2-[6-[2-(hydroxymethyl)-2,6,6-trimethyloxan-4-yl]-2-(2,5,6,6-tetradeuterio-4,4-dimethylcyclohexen-1-yl)-3-pyridinyl]acetyl]-1H-imidazole-5-carbonitrile
SMILES[2H]C1=C(c2nc(C3CC(C)(C)OC(C)(CO)C3)ccc2CC(=O)c2ncc(C#N)[nH]2)C([2H])([2H])C([2H])C(C)(C)C1.[2H]C1=C(c2nc(C3CC(C)(C)OC(C)(CO)C3)ccc2CC(=O)c2ncc(C#N)[nH]2)C([2H])([2H])CC(C)(C)C1[2H]
InChIInChI=1S/2C28H36N4O3/c2*1-26(2)10-8-18(9-11-26)24-19(12-23(34)25-30-16-21(15-29)31-25)6-7-22(32-24)20-13-27(3,4)35-28(5,14-20)17-33/h2*6-8,16,20,33H,9-14,17H2,1-5H3,(H,30,31)/i8D,9D2,11D;8D,9D2,10D
InChIKeyZQROKLWSNUZIAY-NLWCVLOSSA-N
MW961.29 g/mol
LogP10.24
Rot. Bonds12

About 2-[2-[6-[2-(hydroxymethyl)-2,6,6-trimethyloxan-4-yl]-2-(2,3,6,6-tetradeuterio-4,4-dimethylcyclohexen-1-yl)-3-pyridinyl]acetyl]-1H-imidazole-5-carbonitrile;2-[2-[6-[2-(hydroxymethyl)-2,6,6-trimethyloxan-4-yl]-2-(2,5,6,6-tetradeuterio-4,4-dimethylcyclohexen-1-yl)-3-pyridinyl]acetyl]-1H-imidazole-5-carbonitrile

2-[2-[6-[2-(hydroxymethyl)-2,6,6-trimethyloxan-4-yl]-2-(2,3,6,6-tetradeuterio-4,4-dimethylcyclohexen-1-yl)-3-pyridinyl]acetyl]-1H-imidazole-5-carbonitrile;2-[2-[6-[2-(hydroxymethyl)-2,6,6-trimethyloxan-4-yl]-2-(2,5,6,6-tetradeuterio-4,4-dimethylcyclohexen-1-yl)-3-pyridinyl]acetyl]-1H-imidazole-5-carbonitrile (PubChem CID 162193932) has the molecular formula C56H72N8O6 and a molecular weight of 961.29 g/mol. Its IUPAC name is 2-[2-[6-[2-(hydroxymethyl)-2,6,6-trimethyloxan-4-yl]-2-(2,3,6,6-tetradeuterio-4,4-dimethylcyclohexen-1-yl)-3-pyridinyl]acetyl]-1H-imidazole-5-carbonitrile;2-[2-[6-[2-(hydroxymethyl)-2,6,6-trimethyloxan-4-yl]-2-(2,5,6,6-tetradeuterio-4,4-dimethylcyclohexen-1-yl)-3-pyridinyl]acetyl]-1H-imidazole-5-carbonitrile.

Molecular Properties

Compound Name2-[2-[6-[2-(hydroxymethyl)-2,6,6-trimethyloxan-4-yl]-2-(2,3,6,6-tetradeuterio-4,4-dimethylcyclohexen-1-yl)-3-pyridinyl]acetyl]-1H-imidazole-5-carbonitrile;2-[2-[6-[2-(hydroxymethyl)-2,6,6-trimethyloxan-4-yl]-2-(2,5,6,6-tetradeuterio-4,4-dimethylcyclohexen-1-yl)-3-pyridinyl]acetyl]-1H-imidazole-5-carbonitrile
PubChem CID162193932
Molecular FormulaC56H72N8O6
Molecular Weight961.29 g/mol
Exact Mass960.61
IUPAC Name2-[2-[6-[2-(hydroxymethyl)-2,6,6-trimethyloxan-4-yl]-2-(2,3,6,6-tetradeuterio-4,4-dimethylcyclohexen-1-yl)-3-pyridinyl]acetyl]-1H-imidazole-5-carbonitrile;2-[2-[6-[2-(hydroxymethyl)-2,6,6-trimethyloxan-4-yl]-2-(2,5,6,6-tetradeuterio-4,4-dimethylcyclohexen-1-yl)-3-pyridinyl]acetyl]-1H-imidazole-5-carbonitrile
SMILES[2H]C1=C(c2nc(C3CC(C)(C)OC(C)(CO)C3)ccc2CC(=O)c2ncc(C#N)[nH]2)C([2H])([2H])C([2H])C(C)(C)C1.[2H]C1=C(c2nc(C3CC(C)(C)OC(C)(CO)C3)ccc2CC(=O)c2ncc(C#N)[nH]2)C([2H])([2H])CC(C)(C)C1[2H]
InChIInChI=1S/2C28H36N4O3/c2*1-26(2)10-8-18(9-11-26)24-19(12-23(34)25-30-16-21(15-29)31-25)6-7-22(32-24)20-13-27(3,4)35-28(5,14-20)17-33/h2*6-8,16,20,33H,9-14,17H2,1-5H3,(H,30,31)/i8D,9D2,11D;8D,9D2,10D
InChIKeyZQROKLWSNUZIAY-NLWCVLOSSA-N
XLogP10.24
TPSA223.78 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500961.29
LogP ≤ 510.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze 2-[2-[6-[2-(hydroxymethyl)-2,6,6-trimethyloxan-4-yl]-2-(2,3,6,6-tetradeuterio-4,4-dimethylcyclohexen-1-yl)-3-pyridinyl]acetyl]-1H-imidazole-5-carbonitrile;2-[2-[6-[2-(hydroxymethyl)-2,6,6-trimethyloxan-4-yl]-2-(2,5,6,6-tetradeuterio-4,4-dimethylcyclohexen-1-yl)-3-pyridinyl]acetyl]-1H-imidazole-5-carbonitrile with MolForge

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Related Compounds

N-[6-[(2R,6S)-2,6-bis(hydroxymethyl)-2,6-dimethyloxan-4-yl]-2-(4,4-dimethylcyclohexen-1-yl)-3-pyridinyl]-5-cyano-1H-imidazole-2-carboxamide
CID 42610739
5-cyano-N-[6-[(1R,5S,6R,7S)-6,7-dihydroxy-1,5-dimethyl-8-oxabicyclo[3.2.1]octan-3-yl]-2-(4,4-dimethylcyclohexen-1-yl)-3-pyridinyl]-1H-imidazole-2-carboxamide
CID 57666548
5-cyano-N-[2-(cyclohexen-1-yl)-6-[(1S,5R,6S,7R)-6,7-dihydroxy-1,5-dimethyl-8-oxabicyclo[3.2.1]octan-3-yl]-3-pyridinyl]-1H-imidazole-2-carboxamide
CID 57666482
Zze7Y6QA4R
CID 86271513
GD9M8H3V6H
CID 86271514
(2R,4S)-4-[5-[(5-cyano-1H-imidazole-2-carbonyl)amino]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]-2,6,6-trimethyloxane-2-carboxylic acid
CID 86271606
(2S,4R)-4-[5-[(5-cyano-1H-imidazole-2-carbonyl)amino]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]-2,6,6-trimethyloxane-2-carboxylic acid
CID 86271607
5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[(2R,4S)-2-(hydroxymethyl)-2,6,6-trimethyloxan-4-yl]-3-pyridinyl]-1H-imidazole-2-carboxamide
CID 86271697
5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[(2S,4R)-2-(hydroxymethyl)-2,6,6-trimethyloxan-4-yl]-3-pyridinyl]-1H-imidazole-2-carboxamide
CID 86271698
(2R,4R)-4-[5-[(5-cyano-1H-imidazole-2-carbonyl)amino]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]-2,6,6-trimethyloxane-2-carboxylic acid
CID 118670487
5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[(2S,4S)-2-(hydroxymethyl)-2,6,6-trimethyloxan-4-yl]-3-pyridinyl]-1H-imidazole-2-carboxamide
CID 118670492
5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[(4R)-2-(hydroxymethyl)-2,6,6-trimethyloxan-4-yl]-3-pyridinyl]-1H-imidazole-2-carboxamide
CID 155922403

Frequently Asked Questions

What is the IUPAC name of 2-[2-[6-[2-(hydroxymethyl)-2,6,6-trimethyloxan-4-yl]-2-(2,3,6,6-tetradeuterio-4,4-dimethylcyclohexen-1-yl)-3-pyridinyl]acetyl]-1H-imidazole-5-carbonitrile;2-[2-[6-[2-(hydroxymethyl)-2,6,6-trimethyloxan-4-yl]-2-(2,5,6,6-tetradeuterio-4,4-dimethylcyclohexen-1-yl)-3-pyridinyl]acetyl]-1H-imidazole-5-carbonitrile?
The IUPAC name of 2-[2-[6-[2-(hydroxymethyl)-2,6,6-trimethyloxan-4-yl]-2-(2,3,6,6-tetradeuterio-4,4-dimethylcyclohexen-1-yl)-3-pyridinyl]acetyl]-1H-imidazole-5-carbonitrile;2-[2-[6-[2-(hydroxymethyl)-2,6,6-trimethyloxan-4-yl]-2-(2,5,6,6-tetradeuterio-4,4-dimethylcyclohexen-1-yl)-3-pyridinyl]acetyl]-1H-imidazole-5-carbonitrile (CID 162193932) is 2-[2-[6-[2-(hydroxymethyl)-2,6,6-trimethyloxan-4-yl]-2-(2,3,6,6-tetradeuterio-4,4-dimethylcyclohexen-1-yl)-3-pyridinyl]acetyl]-1H-imidazole-5-carbonitrile;2-[2-[6-[2-(hydroxymethyl)-2,6,6-trimethyloxan-4-yl]-2-(2,5,6,6-tetradeuterio-4,4-dimethylcyclohexen-1-yl)-3-pyridinyl]acetyl]-1H-imidazole-5-carbonitrile.
What is the SMILES notation for 2-[2-[6-[2-(hydroxymethyl)-2,6,6-trimethyloxan-4-yl]-2-(2,3,6,6-tetradeuterio-4,4-dimethylcyclohexen-1-yl)-3-pyridinyl]acetyl]-1H-imidazole-5-carbonitrile;2-[2-[6-[2-(hydroxymethyl)-2,6,6-trimethyloxan-4-yl]-2-(2,5,6,6-tetradeuterio-4,4-dimethylcyclohexen-1-yl)-3-pyridinyl]acetyl]-1H-imidazole-5-carbonitrile?
The canonical SMILES for 2-[2-[6-[2-(hydroxymethyl)-2,6,6-trimethyloxan-4-yl]-2-(2,3,6,6-tetradeuterio-4,4-dimethylcyclohexen-1-yl)-3-pyridinyl]acetyl]-1H-imidazole-5-carbonitrile;2-[2-[6-[2-(hydroxymethyl)-2,6,6-trimethyloxan-4-yl]-2-(2,5,6,6-tetradeuterio-4,4-dimethylcyclohexen-1-yl)-3-pyridinyl]acetyl]-1H-imidazole-5-carbonitrile is [2H]C1=C(c2nc(C3CC(C)(C)OC(C)(CO)C3)ccc2CC(=O)c2ncc(C#N)[nH]2)C([2H])([2H])C([2H])C(C)(C)C1.[2H]C1=C(c2nc(C3CC(C)(C)OC(C)(CO)C3)ccc2CC(=O)c2ncc(C#N)[nH]2)C([2H])([2H])CC(C)(C)C1[2H].
What is the InChIKey of 2-[2-[6-[2-(hydroxymethyl)-2,6,6-trimethyloxan-4-yl]-2-(2,3,6,6-tetradeuterio-4,4-dimethylcyclohexen-1-yl)-3-pyridinyl]acetyl]-1H-imidazole-5-carbonitrile;2-[2-[6-[2-(hydroxymethyl)-2,6,6-trimethyloxan-4-yl]-2-(2,5,6,6-tetradeuterio-4,4-dimethylcyclohexen-1-yl)-3-pyridinyl]acetyl]-1H-imidazole-5-carbonitrile?
The InChIKey is ZQROKLWSNUZIAY-NLWCVLOSSA-N. The full InChI is InChI=1S/2C28H36N4O3/c2*1-26(2)10-8-18(9-11-26)24-19(12-23(34)25-30-16-21(15-29)31-25)6-7-22(32-24)20-13-27(3,4)35-28(5,14-20)17-33/h2*6-8,16,20,33H,9-14,17H2,1-5H3,(H,30,31)/i8D,9D2,11D;8D,9D2,10D.
What are the key properties of 2-[2-[6-[2-(hydroxymethyl)-2,6,6-trimethyloxan-4-yl]-2-(2,3,6,6-tetradeuterio-4,4-dimethylcyclohexen-1-yl)-3-pyridinyl]acetyl]-1H-imidazole-5-carbonitrile;2-[2-[6-[2-(hydroxymethyl)-2,6,6-trimethyloxan-4-yl]-2-(2,5,6,6-tetradeuterio-4,4-dimethylcyclohexen-1-yl)-3-pyridinyl]acetyl]-1H-imidazole-5-carbonitrile?
2-[2-[6-[2-(hydroxymethyl)-2,6,6-trimethyloxan-4-yl]-2-(2,3,6,6-tetradeuterio-4,4-dimethylcyclohexen-1-yl)-3-pyridinyl]acetyl]-1H-imidazole-5-carbonitrile;2-[2-[6-[2-(hydroxymethyl)-2,6,6-trimethyloxan-4-yl]-2-(2,5,6,6-tetradeuterio-4,4-dimethylcyclohexen-1-yl)-3-pyridinyl]acetyl]-1H-imidazole-5-carbonitrile has a molecular weight of 961.29 g/mol, XLogP of 10.24, 12 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[6-[2-(hydroxymethyl)-2,6,6-trimethyloxan-4-yl]-2-(2,3,6,6-tetradeuterio-4,4-dimethylcyclohexen-1-yl)-3-pyridinyl]acetyl]-1H-imidazole-5-carbonitrile;2-[2-[6-[2-(hydroxymethyl)-2,6,6-trimethyloxan-4-yl]-2-(2,5,6,6-tetradeuterio-4,4-dimethylcyclohexen-1-yl)-3-pyridinyl]acetyl]-1H-imidazole-5-carbonitrile is sourced from PubChem (CID 162193932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).